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/KEDV-3496b595/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/KEDV-3496b595/inputs/seq.fa: 1 curr_seq: _CAGAGAGAGCACACAGGAACC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CAGAGAGAGCACACAGGAACC 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/KEDV-3496b595/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/KEDV-3496b595/inputs/seq.fa: 1 curr_seq: _CAGAGAGAGCACACAGGAACC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CAGAGAGAGCACACAGGAACC 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/KEDV-3496b595/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/KEDV-3496b595/inputs/seq.fa: 1 curr_seq: _CAGAGAGAGCACACAGGAACC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CAGAGAGAGCACACAGGAACC 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/KEDV-3496b595/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/KEDV-3496b595/inputs/seq.fa: 1 curr_seq: _CAGAGAGAGCACACAGGAACC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CAGAGAGAGCACACAGGAACC 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/KEDV-3496b595/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/KEDV-3496b595/inputs/seq.fa: 1 curr_seq: _CAGAGAGAGCACACAGGAACC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CAGAGAGAGCACACAGGAACC 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/KEDV-3496b595/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/KEDV-3496b595/inputs/seq.fa: 1 curr_seq: _CAGAGAGAGCACACAGGAACC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CAGAGAGAGCACACAGGAACC 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/KEDV-3496b595/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/KEDV-3496b595/inputs/seq.fa: 1 curr_seq: _CAGAGAGAGCACACAGGAACC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CAGAGAGAGCACACAGGAACC 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/KEDV-3496b595/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/KEDV-3496b595/inputs/seq.fa: 1 curr_seq: _CAGAGAGAGCACACAGGAACC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CAGAGAGAGCACACAGGAACC 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/KEDV-3496b595/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/KEDV-3496b595/inputs/seq.fa: 1 curr_seq: _CAGAGAGAGCACACAGGAACC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CAGAGAGAGCACACAGGAACC 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/KEDV-3496b595/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/KEDV-3496b595/inputs/seq.fa: 1 curr_seq: _CAGAGAGAGCACACAGGAACC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CAGAGAGAGCACACAGGAACC 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: -82.070724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.070724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.070724 (E_RNA) where: Base-Base interactions energy: -3.888 where: short stacking energy: -3.888 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: -82.070724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.070724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.070724 (E_RNA) where: Base-Base interactions energy: -3.888 where: short stacking energy: -3.888 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: -82.070724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.070724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.070724 (E_RNA) where: Base-Base interactions energy: -3.888 where: short stacking energy: -3.888 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: -82.070724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.070724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.070724 (E_RNA) where: Base-Base interactions energy: -3.888 where: short stacking energy: -3.888 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: -82.070724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.070724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.070724 (E_RNA) where: Base-Base interactions energy: -3.888 where: short stacking energy: -3.888 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: -82.070724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.070724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.070724 (E_RNA) where: Base-Base interactions energy: -3.888 where: short stacking energy: -3.888 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: -82.070724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.070724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.070724 (E_RNA) where: Base-Base interactions energy: -3.888 where: short stacking energy: -3.888 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: -82.070724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.070724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.070724 (E_RNA) where: Base-Base interactions energy: -3.888 where: short stacking energy: -3.888 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: -82.070724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.070724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.070724 (E_RNA) where: Base-Base interactions energy: -3.888 where: short stacking energy: -3.888 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: -82.070724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.070724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.070724 (E_RNA) where: Base-Base interactions energy: -3.888 where: short stacking energy: -3.888 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: -137.174657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.174657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.174657 (E_RNA) where: Base-Base interactions energy: -65.731 where: short stacking energy: -55.494 Base-Backbone interact. energy: -0.000 local terms energy: -71.443476 where: bonds (distance) C4'-P energy: -16.997 bonds (distance) P-C4' energy: -12.703 flat angles C4'-P-C4' energy: -16.771 flat angles P-C4'-P energy: -13.467 tors. eta vs tors. theta energy: -11.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 2 Temperature: 0.950000 Total energy: -124.215368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.215368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.215368 (E_RNA) where: Base-Base interactions energy: -62.888 where: short stacking energy: -40.144 Base-Backbone interact. energy: -0.290 local terms energy: -61.037640 where: bonds (distance) C4'-P energy: -14.007 bonds (distance) P-C4' energy: -17.957 flat angles C4'-P-C4' energy: -8.518 flat angles P-C4'-P energy: -7.938 tors. eta vs tors. theta energy: -12.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 2 Temperature: 1.000000 Total energy: -124.680443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.680443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.680443 (E_RNA) where: Base-Base interactions energy: -69.011 where: short stacking energy: -32.754 Base-Backbone interact. energy: -0.716 local terms energy: -54.953690 where: bonds (distance) C4'-P energy: -12.683 bonds (distance) P-C4' energy: -12.768 flat angles C4'-P-C4' energy: -14.786 flat angles P-C4'-P energy: -6.357 tors. eta vs tors. theta energy: -8.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 2 Temperature: 1.050000 Total energy: -121.862001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.862001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.862001 (E_RNA) where: Base-Base interactions energy: -62.842 where: short stacking energy: -45.870 Base-Backbone interact. energy: -0.175 local terms energy: -58.844644 where: bonds (distance) C4'-P energy: -12.853 bonds (distance) P-C4' energy: -13.071 flat angles C4'-P-C4' energy: -14.388 flat angles P-C4'-P energy: -10.440 tors. eta vs tors. theta energy: -8.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 2 Temperature: 1.100000 Total energy: -104.838167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.838167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.838167 (E_RNA) where: Base-Base interactions energy: -40.791 where: short stacking energy: -40.791 Base-Backbone interact. energy: -0.074 local terms energy: -63.972701 where: bonds (distance) C4'-P energy: -17.770 bonds (distance) P-C4' energy: -11.734 flat angles C4'-P-C4' energy: -18.254 flat angles P-C4'-P energy: -8.068 tors. eta vs tors. theta energy: -8.146 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: 6 ===================================== Write number: 2 Temperature: 1.150000 Total energy: -85.899287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.899287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.899287 (E_RNA) where: Base-Base interactions energy: -37.559 where: short stacking energy: -27.818 Base-Backbone interact. energy: -0.638 local terms energy: -47.701598 where: bonds (distance) C4'-P energy: -10.224 bonds (distance) P-C4' energy: -15.166 flat angles C4'-P-C4' energy: -13.712 flat angles P-C4'-P energy: -6.256 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: 7, replica: 7 ===================================== Write number: 2 Temperature: 1.200000 Total energy: -104.393266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.393266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.393266 (E_RNA) where: Base-Base interactions energy: -44.547 where: short stacking energy: -34.142 Base-Backbone interact. energy: -0.048 local terms energy: -59.799041 where: bonds (distance) C4'-P energy: -12.576 bonds (distance) P-C4' energy: -17.950 flat angles C4'-P-C4' energy: -14.514 flat angles P-C4'-P energy: -2.899 tors. eta vs tors. theta energy: -11.860 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: 8 ===================================== Write number: 2 Temperature: 1.250000 Total energy: -85.722004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.722004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.722004 (E_RNA) where: Base-Base interactions energy: -32.490 where: short stacking energy: -29.494 Base-Backbone interact. energy: -0.149 local terms energy: -53.083858 where: bonds (distance) C4'-P energy: -16.697 bonds (distance) P-C4' energy: -15.404 flat angles C4'-P-C4' energy: -12.231 flat angles P-C4'-P energy: -8.662 tors. eta vs tors. theta energy: -0.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 2 Temperature: 1.300000 Total energy: -86.062477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.062477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.062477 (E_RNA) where: Base-Base interactions energy: -36.074 where: short stacking energy: -36.074 Base-Backbone interact. energy: -0.021 local terms energy: -49.967718 where: bonds (distance) C4'-P energy: -14.244 bonds (distance) P-C4' energy: -7.763 flat angles C4'-P-C4' energy: -13.148 flat angles P-C4'-P energy: -2.074 tors. eta vs tors. theta energy: -12.739 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: 10 ===================================== Write number: 2 Temperature: 1.350000 Total energy: -101.192388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.192388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.192388 (E_RNA) where: Base-Base interactions energy: -51.434 where: short stacking energy: -28.161 Base-Backbone interact. energy: -0.640 local terms energy: -49.117668 where: bonds (distance) C4'-P energy: -11.577 bonds (distance) P-C4' energy: -10.162 flat angles C4'-P-C4' energy: -15.067 flat angles P-C4'-P energy: -9.460 tors. eta vs tors. theta energy: -2.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 3 Temperature: 0.900000 Total energy: -156.856873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.856873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.856873 (E_RNA) where: Base-Base interactions energy: -87.658 where: short stacking energy: -54.950 Base-Backbone interact. energy: -0.077 local terms energy: -69.121680 where: bonds (distance) C4'-P energy: -16.856 bonds (distance) P-C4' energy: -17.442 flat angles C4'-P-C4' energy: -10.093 flat angles P-C4'-P energy: -9.480 tors. eta vs tors. theta energy: -15.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 3 Temperature: 0.950000 Total energy: -136.882573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.882573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.882573 (E_RNA) where: Base-Base interactions energy: -71.727 where: short stacking energy: -38.190 Base-Backbone interact. energy: 0.907 local terms energy: -66.062270 where: bonds (distance) C4'-P energy: -17.638 bonds (distance) P-C4' energy: -17.165 flat angles C4'-P-C4' energy: -14.701 flat angles P-C4'-P energy: -9.961 tors. eta vs tors. theta energy: -6.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 3 Temperature: 1.000000 Total energy: -128.797839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.797839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.797839 (E_RNA) where: Base-Base interactions energy: -69.235 where: short stacking energy: -39.549 Base-Backbone interact. energy: -1.006 local terms energy: -58.556817 where: bonds (distance) C4'-P energy: -13.912 bonds (distance) P-C4' energy: -16.733 flat angles C4'-P-C4' energy: -7.155 flat angles P-C4'-P energy: -10.749 tors. eta vs tors. theta energy: -10.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 3 Temperature: 1.050000 Total energy: -113.269579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.269579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.269579 (E_RNA) where: Base-Base interactions energy: -47.165 where: short stacking energy: -47.165 Base-Backbone interact. energy: 0.117 local terms energy: -66.221838 where: bonds (distance) C4'-P energy: -15.527 bonds (distance) P-C4' energy: -15.163 flat angles C4'-P-C4' energy: -12.368 flat angles P-C4'-P energy: -11.473 tors. eta vs tors. theta energy: -11.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 3 Temperature: 1.100000 Total energy: -101.945015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.945015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.945015 (E_RNA) where: Base-Base interactions energy: -54.931 where: short stacking energy: -47.617 Base-Backbone interact. energy: 0.312 local terms energy: -47.326670 where: bonds (distance) C4'-P energy: -8.462 bonds (distance) P-C4' energy: -11.741 flat angles C4'-P-C4' energy: -10.743 flat angles P-C4'-P energy: -6.802 tors. eta vs tors. theta energy: -9.579 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: 7 ===================================== Write number: 3 Temperature: 1.150000 Total energy: -109.156372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.156372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.156372 (E_RNA) where: Base-Base interactions energy: -53.040 where: short stacking energy: -42.038 Base-Backbone interact. energy: -0.309 local terms energy: -55.807623 where: bonds (distance) C4'-P energy: -9.992 bonds (distance) P-C4' energy: -11.792 flat angles C4'-P-C4' energy: -14.831 flat angles P-C4'-P energy: -10.891 tors. eta vs tors. theta energy: -8.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 3 Temperature: 1.200000 Total energy: -88.700699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.700699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.700699 (E_RNA) where: Base-Base interactions energy: -42.307 where: short stacking energy: -34.813 Base-Backbone interact. energy: -0.293 local terms energy: -46.101063 where: bonds (distance) C4'-P energy: -11.402 bonds (distance) P-C4' energy: -8.634 flat angles C4'-P-C4' energy: -14.256 flat angles P-C4'-P energy: -9.183 tors. eta vs tors. theta energy: -2.625 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: 8 ===================================== Write number: 3 Temperature: 1.250000 Total energy: -84.503456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.503456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.503456 (E_RNA) where: Base-Base interactions energy: -30.980 where: short stacking energy: -26.968 Base-Backbone interact. energy: -0.106 local terms energy: -53.417558 where: bonds (distance) C4'-P energy: -12.208 bonds (distance) P-C4' energy: -9.897 flat angles C4'-P-C4' energy: -15.570 flat angles P-C4'-P energy: -8.621 tors. eta vs tors. theta energy: -7.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 3 Temperature: 1.300000 Total energy: -77.507416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.507416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.507416 (E_RNA) where: Base-Base interactions energy: -26.791 where: short stacking energy: -24.401 Base-Backbone interact. energy: 0.011 local terms energy: -50.727828 where: bonds (distance) C4'-P energy: -10.908 bonds (distance) P-C4' energy: -15.604 flat angles C4'-P-C4' energy: -13.350 flat angles P-C4'-P energy: -7.939 tors. eta vs tors. theta energy: -2.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 3 Temperature: 1.350000 Total energy: -78.114705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.114705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.114705 (E_RNA) where: Base-Base interactions energy: -33.196 where: short stacking energy: -24.369 Base-Backbone interact. energy: -0.314 local terms energy: -44.604802 where: bonds (distance) C4'-P energy: -12.563 bonds (distance) P-C4' energy: -16.890 flat angles C4'-P-C4' energy: -11.202 flat angles P-C4'-P energy: -0.271 tors. eta vs tors. theta energy: -3.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 4 Temperature: 0.900000 Total energy: -154.316637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.316637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.316637 (E_RNA) where: Base-Base interactions energy: -85.531 where: short stacking energy: -51.098 Base-Backbone interact. energy: -0.099 local terms energy: -68.685988 where: bonds (distance) C4'-P energy: -15.356 bonds (distance) P-C4' energy: -17.706 flat angles C4'-P-C4' energy: -13.879 flat angles P-C4'-P energy: -8.851 tors. eta vs tors. theta energy: -12.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 4 Temperature: 0.950000 Total energy: -146.266928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.266928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.266928 (E_RNA) where: Base-Base interactions energy: -84.169 where: short stacking energy: -44.711 Base-Backbone interact. energy: -0.110 local terms energy: -61.988102 where: bonds (distance) C4'-P energy: -15.134 bonds (distance) P-C4' energy: -15.643 flat angles C4'-P-C4' energy: -13.815 flat angles P-C4'-P energy: -8.624 tors. eta vs tors. theta energy: -8.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 4 Temperature: 1.000000 Total energy: -131.226625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.226625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.226625 (E_RNA) where: Base-Base interactions energy: -61.973 where: short stacking energy: -48.690 Base-Backbone interact. energy: -0.355 local terms energy: -68.897975 where: bonds (distance) C4'-P energy: -15.589 bonds (distance) P-C4' energy: -16.292 flat angles C4'-P-C4' energy: -15.378 flat angles P-C4'-P energy: -12.337 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: 4, replica: 2 ===================================== Write number: 4 Temperature: 1.050000 Total energy: -106.515715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.515715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.515715 (E_RNA) where: Base-Base interactions energy: -55.523 where: short stacking energy: -28.894 Base-Backbone interact. energy: -0.209 local terms energy: -50.783971 where: bonds (distance) C4'-P energy: -11.694 bonds (distance) P-C4' energy: -15.663 flat angles C4'-P-C4' energy: -10.873 flat angles P-C4'-P energy: -10.764 tors. eta vs tors. theta energy: -1.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 4 Temperature: 1.100000 Total energy: -104.295281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.295281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.295281 (E_RNA) where: Base-Base interactions energy: -43.618 where: short stacking energy: -42.896 Base-Backbone interact. energy: -0.022 local terms energy: -60.655350 where: bonds (distance) C4'-P energy: -15.261 bonds (distance) P-C4' energy: -15.191 flat angles C4'-P-C4' energy: -12.531 flat angles P-C4'-P energy: -10.253 tors. eta vs tors. theta energy: -7.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 4 Temperature: 1.150000 Total energy: -109.656529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.656529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.656529 (E_RNA) where: Base-Base interactions energy: -54.388 where: short stacking energy: -38.014 Base-Backbone interact. energy: -0.024 local terms energy: -55.244614 where: bonds (distance) C4'-P energy: -11.842 bonds (distance) P-C4' energy: -17.563 flat angles C4'-P-C4' energy: -14.012 flat angles P-C4'-P energy: -7.867 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: 7, replica: 8 ===================================== Write number: 4 Temperature: 1.200000 Total energy: -85.319761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.319761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.319761 (E_RNA) where: Base-Base interactions energy: -38.846 where: short stacking energy: -27.851 Base-Backbone interact. energy: -0.036 local terms energy: -46.437138 where: bonds (distance) C4'-P energy: -11.354 bonds (distance) P-C4' energy: -10.336 flat angles C4'-P-C4' energy: -13.045 flat angles P-C4'-P energy: -3.060 tors. eta vs tors. theta energy: -8.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 4 Temperature: 1.250000 Total energy: -76.487178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.487178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.487178 (E_RNA) where: Base-Base interactions energy: -34.079 where: short stacking energy: -30.327 Base-Backbone interact. energy: -0.353 local terms energy: -42.055022 where: bonds (distance) C4'-P energy: -13.813 bonds (distance) P-C4' energy: -13.333 flat angles C4'-P-C4' energy: -6.182 flat angles P-C4'-P energy: -6.383 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: 9, replica: 10 ===================================== Write number: 4 Temperature: 1.300000 Total energy: -75.893243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.893243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.893243 (E_RNA) where: Base-Base interactions energy: -25.884 where: short stacking energy: -20.821 Base-Backbone interact. energy: -0.472 local terms energy: -49.537738 where: bonds (distance) C4'-P energy: -16.625 bonds (distance) P-C4' energy: -14.963 flat angles C4'-P-C4' energy: -10.376 flat angles P-C4'-P energy: -5.048 tors. eta vs tors. theta energy: -2.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 4 Temperature: 1.350000 Total energy: -71.443228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.443228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.443228 (E_RNA) where: Base-Base interactions energy: -20.652 where: short stacking energy: -20.416 Base-Backbone interact. energy: -0.330 local terms energy: -50.460879 where: bonds (distance) C4'-P energy: -14.389 bonds (distance) P-C4' energy: -8.761 flat angles C4'-P-C4' energy: -15.972 flat angles P-C4'-P energy: -9.933 tors. eta vs tors. theta energy: -1.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 5 Temperature: 0.900000 Total energy: -153.861767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.861767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.861767 (E_RNA) where: Base-Base interactions energy: -81.995 where: short stacking energy: -44.380 Base-Backbone interact. energy: -0.178 local terms energy: -71.689215 where: bonds (distance) C4'-P energy: -18.093 bonds (distance) P-C4' energy: -17.097 flat angles C4'-P-C4' energy: -12.827 flat angles P-C4'-P energy: -13.275 tors. eta vs tors. theta energy: -10.397 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: 2, replica: 5 ===================================== Write number: 5 Temperature: 0.950000 Total energy: -134.103039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.103039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.103039 (E_RNA) where: Base-Base interactions energy: -73.793 where: short stacking energy: -47.910 Base-Backbone interact. energy: -0.151 local terms energy: -60.158359 where: bonds (distance) C4'-P energy: -14.186 bonds (distance) P-C4' energy: -11.200 flat angles C4'-P-C4' energy: -14.243 flat angles P-C4'-P energy: -9.849 tors. eta vs tors. theta energy: -10.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 5 Temperature: 1.000000 Total energy: -152.377586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.377586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.377586 (E_RNA) where: Base-Base interactions energy: -96.272 where: short stacking energy: -45.218 Base-Backbone interact. energy: 0.247 local terms energy: -56.352980 where: bonds (distance) C4'-P energy: -14.776 bonds (distance) P-C4' energy: -13.516 flat angles C4'-P-C4' energy: -16.095 flat angles P-C4'-P energy: -8.753 tors. eta vs tors. theta energy: -3.212 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: 7 ===================================== Write number: 5 Temperature: 1.050000 Total energy: -106.368377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.368377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.368377 (E_RNA) where: Base-Base interactions energy: -48.216 where: short stacking energy: -39.054 Base-Backbone interact. energy: -0.352 local terms energy: -57.800187 where: bonds (distance) C4'-P energy: -15.572 bonds (distance) P-C4' energy: -16.311 flat angles C4'-P-C4' energy: -11.880 flat angles P-C4'-P energy: -10.489 tors. eta vs tors. theta energy: -3.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 5 Temperature: 1.100000 Total energy: -112.623186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.623186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.623186 (E_RNA) where: Base-Base interactions energy: -48.223 where: short stacking energy: -40.614 Base-Backbone interact. energy: -0.119 local terms energy: -64.281042 where: bonds (distance) C4'-P energy: -15.362 bonds (distance) P-C4' energy: -17.122 flat angles C4'-P-C4' energy: -12.635 flat angles P-C4'-P energy: -10.972 tors. eta vs tors. theta energy: -8.190 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: 6, replica: 8 ===================================== Write number: 5 Temperature: 1.150000 Total energy: -90.358373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.358373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.358373 (E_RNA) where: Base-Base interactions energy: -34.109 where: short stacking energy: -30.323 Base-Backbone interact. energy: -0.173 local terms energy: -56.076878 where: bonds (distance) C4'-P energy: -15.147 bonds (distance) P-C4' energy: -14.907 flat angles C4'-P-C4' energy: -15.889 flat angles P-C4'-P energy: -8.296 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: 7, replica: 4 ===================================== Write number: 5 Temperature: 1.200000 Total energy: -99.635117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.635117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.635117 (E_RNA) where: Base-Base interactions energy: -48.992 where: short stacking energy: -42.888 Base-Backbone interact. energy: 0.167 local terms energy: -50.810409 where: bonds (distance) C4'-P energy: -12.709 bonds (distance) P-C4' energy: -10.738 flat angles C4'-P-C4' energy: -11.140 flat angles P-C4'-P energy: -7.650 tors. eta vs tors. theta energy: -8.574 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: 8, replica: 10 ===================================== Write number: 5 Temperature: 1.250000 Total energy: -87.127595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.127595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.127595 (E_RNA) where: Base-Base interactions energy: -32.312 where: short stacking energy: -32.312 Base-Backbone interact. energy: -0.009 local terms energy: -54.806441 where: bonds (distance) C4'-P energy: -15.427 bonds (distance) P-C4' energy: -9.306 flat angles C4'-P-C4' energy: -12.917 flat angles P-C4'-P energy: -7.907 tors. eta vs tors. theta energy: -9.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -77.004576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.004576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.004576 (E_RNA) where: Base-Base interactions energy: -33.136 where: short stacking energy: -17.876 Base-Backbone interact. energy: -0.273 local terms energy: -43.596173 where: bonds (distance) C4'-P energy: -12.336 bonds (distance) P-C4' energy: -13.818 flat angles C4'-P-C4' energy: -12.445 flat angles P-C4'-P energy: -5.601 tors. eta vs tors. theta energy: 0.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 5 Temperature: 1.350000 Total energy: -79.482188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.482188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.482188 (E_RNA) where: Base-Base interactions energy: -26.463 where: short stacking energy: -25.253 Base-Backbone interact. energy: -0.109 local terms energy: -52.910481 where: bonds (distance) C4'-P energy: -15.353 bonds (distance) P-C4' energy: -15.528 flat angles C4'-P-C4' energy: -12.379 flat angles P-C4'-P energy: -6.137 tors. eta vs tors. theta energy: -3.514 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: 1 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -189.408468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.408468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.408468 (E_RNA) where: Base-Base interactions energy: -117.209 where: short stacking energy: -57.065 Base-Backbone interact. energy: -0.003 local terms energy: -72.196823 where: bonds (distance) C4'-P energy: -14.306 bonds (distance) P-C4' energy: -17.840 flat angles C4'-P-C4' energy: -14.113 flat angles P-C4'-P energy: -11.710 tors. eta vs tors. theta energy: -14.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 6 Temperature: 0.950000 Total energy: -145.679305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.679305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.679305 (E_RNA) where: Base-Base interactions energy: -80.879 where: short stacking energy: -53.691 Base-Backbone interact. energy: -0.317 local terms energy: -64.483821 where: bonds (distance) C4'-P energy: -16.777 bonds (distance) P-C4' energy: -17.792 flat angles C4'-P-C4' energy: -13.124 flat angles P-C4'-P energy: -5.994 tors. eta vs tors. theta energy: -10.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 6 Temperature: 1.000000 Total energy: -158.637127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.637127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.637127 (E_RNA) where: Base-Base interactions energy: -87.102 where: short stacking energy: -44.851 Base-Backbone interact. energy: -0.378 local terms energy: -71.156898 where: bonds (distance) C4'-P energy: -12.992 bonds (distance) P-C4' energy: -16.614 flat angles C4'-P-C4' energy: -15.940 flat angles P-C4'-P energy: -11.565 tors. eta vs tors. theta energy: -14.047 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: 7 ===================================== Write number: 6 Temperature: 1.050000 Total energy: -105.502908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.502908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.502908 (E_RNA) where: Base-Base interactions energy: -47.311 where: short stacking energy: -40.524 Base-Backbone interact. energy: -0.259 local terms energy: -57.932889 where: bonds (distance) C4'-P energy: -13.506 bonds (distance) P-C4' energy: -15.578 flat angles C4'-P-C4' energy: -15.064 flat angles P-C4'-P energy: -6.625 tors. eta vs tors. theta energy: -7.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 6 Temperature: 1.100000 Total energy: -117.105439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.105439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.105439 (E_RNA) where: Base-Base interactions energy: -49.564 where: short stacking energy: -45.886 Base-Backbone interact. energy: -0.560 local terms energy: -66.981677 where: bonds (distance) C4'-P energy: -11.230 bonds (distance) P-C4' energy: -15.973 flat angles C4'-P-C4' energy: -16.493 flat angles P-C4'-P energy: -12.408 tors. eta vs tors. theta energy: -10.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 6 Temperature: 1.150000 Total energy: -102.465251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.465251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.465251 (E_RNA) where: Base-Base interactions energy: -45.973 where: short stacking energy: -39.986 Base-Backbone interact. energy: -0.096 local terms energy: -56.396005 where: bonds (distance) C4'-P energy: -11.113 bonds (distance) P-C4' energy: -15.033 flat angles C4'-P-C4' energy: -15.911 flat angles P-C4'-P energy: -9.836 tors. eta vs tors. theta energy: -4.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 6 Temperature: 1.200000 Total energy: -101.793555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.793555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.793555 (E_RNA) where: Base-Base interactions energy: -41.125 where: short stacking energy: -31.320 Base-Backbone interact. energy: -0.162 local terms energy: -60.506426 where: bonds (distance) C4'-P energy: -16.529 bonds (distance) P-C4' energy: -14.900 flat angles C4'-P-C4' energy: -17.420 flat angles P-C4'-P energy: -4.387 tors. eta vs tors. theta energy: -7.270 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: 4 ===================================== Write number: 6 Temperature: 1.250000 Total energy: -93.314086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.314086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.314086 (E_RNA) where: Base-Base interactions energy: -34.319 where: short stacking energy: -29.223 Base-Backbone interact. energy: -0.156 local terms energy: -58.839665 where: bonds (distance) C4'-P energy: -16.044 bonds (distance) P-C4' energy: -14.691 flat angles C4'-P-C4' energy: -12.029 flat angles P-C4'-P energy: -9.990 tors. eta vs tors. theta energy: -6.086 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: 9 ===================================== Write number: 6 Temperature: 1.300000 Total energy: -83.111833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.111833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.111833 (E_RNA) where: Base-Base interactions energy: -33.538 where: short stacking energy: -33.538 Base-Backbone interact. energy: -0.451 local terms energy: -49.123181 where: bonds (distance) C4'-P energy: -13.722 bonds (distance) P-C4' energy: -7.215 flat angles C4'-P-C4' energy: -11.161 flat angles P-C4'-P energy: -8.463 tors. eta vs tors. theta energy: -8.563 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: 6 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -73.246910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.246910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.246910 (E_RNA) where: Base-Base interactions energy: -27.765 where: short stacking energy: -26.299 Base-Backbone interact. energy: -0.204 local terms energy: -45.278122 where: bonds (distance) C4'-P energy: -11.033 bonds (distance) P-C4' energy: -12.515 flat angles C4'-P-C4' energy: -7.080 flat angles P-C4'-P energy: -9.632 tors. eta vs tors. theta energy: -5.017 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: 1, replica: 1 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -181.448693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.448693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.448693 (E_RNA) where: Base-Base interactions energy: -108.507 where: short stacking energy: -52.526 Base-Backbone interact. energy: -0.292 local terms energy: -72.650151 where: bonds (distance) C4'-P energy: -15.677 bonds (distance) P-C4' energy: -14.730 flat angles C4'-P-C4' energy: -17.374 flat angles P-C4'-P energy: -12.326 tors. eta vs tors. theta energy: -12.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 7 Temperature: 0.950000 Total energy: -164.994032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.994032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.994032 (E_RNA) where: Base-Base interactions energy: -105.408 where: short stacking energy: -54.666 Base-Backbone interact. energy: -0.711 local terms energy: -58.875577 where: bonds (distance) C4'-P energy: -15.709 bonds (distance) P-C4' energy: -8.194 flat angles C4'-P-C4' energy: -13.445 flat angles P-C4'-P energy: -8.322 tors. eta vs tors. theta energy: -13.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 7 Temperature: 1.000000 Total energy: -128.748691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.748691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.748691 (E_RNA) where: Base-Base interactions energy: -59.048 where: short stacking energy: -56.551 Base-Backbone interact. energy: -0.759 local terms energy: -68.941851 where: bonds (distance) C4'-P energy: -15.401 bonds (distance) P-C4' energy: -10.850 flat angles C4'-P-C4' energy: -16.983 flat angles P-C4'-P energy: -11.224 tors. eta vs tors. theta energy: -14.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 7 Temperature: 1.050000 Total energy: -104.361317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.361317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.361317 (E_RNA) where: Base-Base interactions energy: -48.293 where: short stacking energy: -33.572 Base-Backbone interact. energy: -0.196 local terms energy: -55.872552 where: bonds (distance) C4'-P energy: -12.769 bonds (distance) P-C4' energy: -15.181 flat angles C4'-P-C4' energy: -11.249 flat angles P-C4'-P energy: -11.253 tors. eta vs tors. theta energy: -5.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 7 Temperature: 1.100000 Total energy: -115.344627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.344627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.344627 (E_RNA) where: Base-Base interactions energy: -60.830 where: short stacking energy: -33.402 Base-Backbone interact. energy: 1.641 local terms energy: -56.155482 where: bonds (distance) C4'-P energy: -16.426 bonds (distance) P-C4' energy: -10.662 flat angles C4'-P-C4' energy: -12.012 flat angles P-C4'-P energy: -9.251 tors. eta vs tors. theta energy: -7.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 7 Temperature: 1.150000 Total energy: -108.444485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.444485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.444485 (E_RNA) where: Base-Base interactions energy: -45.493 where: short stacking energy: -37.483 Base-Backbone interact. energy: -0.576 local terms energy: -62.375655 where: bonds (distance) C4'-P energy: -12.915 bonds (distance) P-C4' energy: -14.255 flat angles C4'-P-C4' energy: -13.506 flat angles P-C4'-P energy: -12.955 tors. eta vs tors. theta energy: -8.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 7 Temperature: 1.200000 Total energy: -92.853681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.853681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.853681 (E_RNA) where: Base-Base interactions energy: -43.424 where: short stacking energy: -34.266 Base-Backbone interact. energy: -0.106 local terms energy: -49.324080 where: bonds (distance) C4'-P energy: -12.302 bonds (distance) P-C4' energy: -17.019 flat angles C4'-P-C4' energy: -9.395 flat angles P-C4'-P energy: -7.327 tors. eta vs tors. theta energy: -3.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 7 Temperature: 1.250000 Total energy: -96.367273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.367273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.367273 (E_RNA) where: Base-Base interactions energy: -43.362 where: short stacking energy: -24.014 Base-Backbone interact. energy: -0.813 local terms energy: -52.192646 where: bonds (distance) C4'-P energy: -8.513 bonds (distance) P-C4' energy: -14.565 flat angles C4'-P-C4' energy: -17.286 flat angles P-C4'-P energy: -9.780 tors. eta vs tors. theta energy: -2.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 7 Temperature: 1.300000 Total energy: -82.461932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.461932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.461932 (E_RNA) where: Base-Base interactions energy: -37.109 where: short stacking energy: -32.185 Base-Backbone interact. energy: -0.111 local terms energy: -45.241531 where: bonds (distance) C4'-P energy: -9.571 bonds (distance) P-C4' energy: -13.206 flat angles C4'-P-C4' energy: -9.568 flat angles P-C4'-P energy: -8.847 tors. eta vs tors. theta energy: -4.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -72.473858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.473858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.473858 (E_RNA) where: Base-Base interactions energy: -26.469 where: short stacking energy: -26.469 Base-Backbone interact. energy: -0.018 local terms energy: -45.986920 where: bonds (distance) C4'-P energy: -7.739 bonds (distance) P-C4' energy: -17.488 flat angles C4'-P-C4' energy: -8.954 flat angles P-C4'-P energy: -6.338 tors. eta vs tors. theta energy: -5.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -171.431469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.431469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.431469 (E_RNA) where: Base-Base interactions energy: -106.446 where: short stacking energy: -53.871 Base-Backbone interact. energy: -0.686 local terms energy: -64.300245 where: bonds (distance) C4'-P energy: -14.519 bonds (distance) P-C4' energy: -16.106 flat angles C4'-P-C4' energy: -15.741 flat angles P-C4'-P energy: -5.310 tors. eta vs tors. theta energy: -12.624 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: 1 ===================================== Write number: 8 Temperature: 0.950000 Total energy: -201.250069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.250069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.250069 (E_RNA) where: Base-Base interactions energy: -130.517 where: short stacking energy: -61.821 Base-Backbone interact. energy: 0.376 local terms energy: -71.109893 where: bonds (distance) C4'-P energy: -15.374 bonds (distance) P-C4' energy: -16.125 flat angles C4'-P-C4' energy: -13.013 flat angles P-C4'-P energy: -11.356 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: 3, replica: 5 ===================================== Write number: 8 Temperature: 1.000000 Total energy: -122.055278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.055278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.055278 (E_RNA) where: Base-Base interactions energy: -68.020 where: short stacking energy: -25.631 Base-Backbone interact. energy: 0.562 local terms energy: -54.597880 where: bonds (distance) C4'-P energy: -13.473 bonds (distance) P-C4' energy: -14.531 flat angles C4'-P-C4' energy: -13.848 flat angles P-C4'-P energy: -12.092 tors. eta vs tors. theta energy: -0.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 8 Temperature: 1.050000 Total energy: -142.711667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.711667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.711667 (E_RNA) where: Base-Base interactions energy: -75.980 where: short stacking energy: -49.544 Base-Backbone interact. energy: 0.274 local terms energy: -67.005486 where: bonds (distance) C4'-P energy: -17.249 bonds (distance) P-C4' energy: -15.293 flat angles C4'-P-C4' energy: -14.051 flat angles P-C4'-P energy: -4.279 tors. eta vs tors. theta energy: -16.133 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: 10 ===================================== Write number: 8 Temperature: 1.100000 Total energy: -110.816175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.816175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.816175 (E_RNA) where: Base-Base interactions energy: -59.694 where: short stacking energy: -43.001 Base-Backbone interact. energy: -0.456 local terms energy: -50.666105 where: bonds (distance) C4'-P energy: -13.183 bonds (distance) P-C4' energy: -16.321 flat angles C4'-P-C4' energy: -11.707 flat angles P-C4'-P energy: -7.151 tors. eta vs tors. theta energy: -2.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 8 Temperature: 1.150000 Total energy: -89.083631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.083631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.083631 (E_RNA) where: Base-Base interactions energy: -44.008 where: short stacking energy: -31.092 Base-Backbone interact. energy: -0.117 local terms energy: -44.959344 where: bonds (distance) C4'-P energy: -9.813 bonds (distance) P-C4' energy: -16.706 flat angles C4'-P-C4' energy: -11.155 flat angles P-C4'-P energy: -5.326 tors. eta vs tors. theta energy: -1.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 8 Temperature: 1.200000 Total energy: -94.956309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.956309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.956309 (E_RNA) where: Base-Base interactions energy: -38.108 where: short stacking energy: -29.173 Base-Backbone interact. energy: -0.155 local terms energy: -56.693673 where: bonds (distance) C4'-P energy: -10.011 bonds (distance) P-C4' energy: -14.798 flat angles C4'-P-C4' energy: -15.634 flat angles P-C4'-P energy: -10.633 tors. eta vs tors. theta energy: -5.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -85.457938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.457938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.457938 (E_RNA) where: Base-Base interactions energy: -39.127 where: short stacking energy: -39.127 Base-Backbone interact. energy: -0.126 local terms energy: -46.204754 where: bonds (distance) C4'-P energy: -9.789 bonds (distance) P-C4' energy: -15.336 flat angles C4'-P-C4' energy: -14.341 flat angles P-C4'-P energy: -3.867 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: 9, replica: 6 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -85.398685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.398685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.398685 (E_RNA) where: Base-Base interactions energy: -31.140 where: short stacking energy: -28.751 Base-Backbone interact. energy: 0.364 local terms energy: -54.622085 where: bonds (distance) C4'-P energy: -12.008 bonds (distance) P-C4' energy: -16.876 flat angles C4'-P-C4' energy: -14.986 flat angles P-C4'-P energy: -6.712 tors. eta vs tors. theta energy: -4.041 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: 4 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -71.931010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.931010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.931010 (E_RNA) where: Base-Base interactions energy: -30.285 where: short stacking energy: -14.818 Base-Backbone interact. energy: -0.028 local terms energy: -41.618530 where: bonds (distance) C4'-P energy: -12.951 bonds (distance) P-C4' energy: -16.188 flat angles C4'-P-C4' energy: -8.868 flat angles P-C4'-P energy: -8.342 tors. eta vs tors. theta energy: 4.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -165.734674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.734674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.734674 (E_RNA) where: Base-Base interactions energy: -103.709 where: short stacking energy: -42.957 Base-Backbone interact. energy: -0.247 local terms energy: -61.779635 where: bonds (distance) C4'-P energy: -15.492 bonds (distance) P-C4' energy: -16.442 flat angles C4'-P-C4' energy: -11.414 flat angles P-C4'-P energy: -10.487 tors. eta vs tors. theta energy: -7.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 9 Temperature: 0.950000 Total energy: -208.391724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.391724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.391724 (E_RNA) where: Base-Base interactions energy: -136.692 where: short stacking energy: -61.671 Base-Backbone interact. energy: 0.331 local terms energy: -72.030520 where: bonds (distance) C4'-P energy: -13.784 bonds (distance) P-C4' energy: -16.397 flat angles C4'-P-C4' energy: -17.050 flat angles P-C4'-P energy: -9.313 tors. eta vs tors. theta energy: -15.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -132.423174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.423174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.423174 (E_RNA) where: Base-Base interactions energy: -67.043 where: short stacking energy: -39.894 Base-Backbone interact. energy: 0.334 local terms energy: -65.714034 where: bonds (distance) C4'-P energy: -13.776 bonds (distance) P-C4' energy: -17.001 flat angles C4'-P-C4' energy: -17.074 flat angles P-C4'-P energy: -6.630 tors. eta vs tors. theta energy: -11.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 9 Temperature: 1.050000 Total energy: -147.159783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.159783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.159783 (E_RNA) where: Base-Base interactions energy: -82.974 where: short stacking energy: -36.970 Base-Backbone interact. energy: -0.098 local terms energy: -64.088575 where: bonds (distance) C4'-P energy: -14.675 bonds (distance) P-C4' energy: -13.065 flat angles C4'-P-C4' energy: -14.326 flat angles P-C4'-P energy: -13.845 tors. eta vs tors. theta energy: -8.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -97.551358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.551358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.551358 (E_RNA) where: Base-Base interactions energy: -38.680 where: short stacking energy: -36.685 Base-Backbone interact. energy: -0.197 local terms energy: -58.674957 where: bonds (distance) C4'-P energy: -15.191 bonds (distance) P-C4' energy: -16.252 flat angles C4'-P-C4' energy: -9.671 flat angles P-C4'-P energy: -7.609 tors. eta vs tors. theta energy: -9.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 9 Temperature: 1.150000 Total energy: -90.292346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.292346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.292346 (E_RNA) where: Base-Base interactions energy: -35.393 where: short stacking energy: -25.889 Base-Backbone interact. energy: -1.157 local terms energy: -53.742108 where: bonds (distance) C4'-P energy: -14.115 bonds (distance) P-C4' energy: -14.603 flat angles C4'-P-C4' energy: -14.667 flat angles P-C4'-P energy: -9.566 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: 7, replica: 7 ===================================== Write number: 9 Temperature: 1.200000 Total energy: -89.012143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.012143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.012143 (E_RNA) where: Base-Base interactions energy: -36.829 where: short stacking energy: -29.530 Base-Backbone interact. energy: -0.521 local terms energy: -51.662241 where: bonds (distance) C4'-P energy: -13.962 bonds (distance) P-C4' energy: -14.128 flat angles C4'-P-C4' energy: -10.311 flat angles P-C4'-P energy: -11.008 tors. eta vs tors. theta energy: -2.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -80.479524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.479524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.479524 (E_RNA) where: Base-Base interactions energy: -25.770 where: short stacking energy: -21.182 Base-Backbone interact. energy: -0.577 local terms energy: -54.132523 where: bonds (distance) C4'-P energy: -11.031 bonds (distance) P-C4' energy: -15.315 flat angles C4'-P-C4' energy: -12.822 flat angles P-C4'-P energy: -12.960 tors. eta vs tors. theta energy: -2.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -77.872510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.872510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.872510 (E_RNA) where: Base-Base interactions energy: -33.831 where: short stacking energy: -30.150 Base-Backbone interact. energy: -0.058 local terms energy: -43.983872 where: bonds (distance) C4'-P energy: -8.950 bonds (distance) P-C4' energy: -15.227 flat angles C4'-P-C4' energy: -12.841 flat angles P-C4'-P energy: -1.945 tors. eta vs tors. theta energy: -5.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -90.634876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.634876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.634876 (E_RNA) where: Base-Base interactions energy: -33.394 where: short stacking energy: -30.524 Base-Backbone interact. energy: -1.480 local terms energy: -55.761656 where: bonds (distance) C4'-P energy: -13.308 bonds (distance) P-C4' energy: -13.831 flat angles C4'-P-C4' energy: -14.821 flat angles P-C4'-P energy: -6.825 tors. eta vs tors. theta energy: -6.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -205.854940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.854940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.854940 (E_RNA) where: Base-Base interactions energy: -129.430 where: short stacking energy: -64.394 Base-Backbone interact. energy: -0.369 local terms energy: -76.056640 where: bonds (distance) C4'-P energy: -15.114 bonds (distance) P-C4' energy: -14.212 flat angles C4'-P-C4' energy: -17.045 flat angles P-C4'-P energy: -12.239 tors. eta vs tors. theta energy: -17.446 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: 3 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -173.978241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.978241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.978241 (E_RNA) where: Base-Base interactions energy: -115.329 where: short stacking energy: -47.867 Base-Backbone interact. energy: -0.071 local terms energy: -58.578666 where: bonds (distance) C4'-P energy: -7.870 bonds (distance) P-C4' energy: -16.209 flat angles C4'-P-C4' energy: -16.270 flat angles P-C4'-P energy: -7.723 tors. eta vs tors. theta energy: -10.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 10 Temperature: 1.000000 Total energy: -179.069280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.069280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.069280 (E_RNA) where: Base-Base interactions energy: -113.971 where: short stacking energy: -62.293 Base-Backbone interact. energy: -0.004 local terms energy: -65.093446 where: bonds (distance) C4'-P energy: -14.045 bonds (distance) P-C4' energy: -10.448 flat angles C4'-P-C4' energy: -13.772 flat angles P-C4'-P energy: -8.345 tors. eta vs tors. theta energy: -18.483 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: 5 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -122.601227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.601227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.601227 (E_RNA) where: Base-Base interactions energy: -59.554 where: short stacking energy: -33.578 Base-Backbone interact. energy: -0.548 local terms energy: -62.498969 where: bonds (distance) C4'-P energy: -14.574 bonds (distance) P-C4' energy: -13.801 flat angles C4'-P-C4' energy: -15.699 flat angles P-C4'-P energy: -9.775 tors. eta vs tors. theta energy: -8.650 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: 8 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -125.467814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.467814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.467814 (E_RNA) where: Base-Base interactions energy: -70.661 where: short stacking energy: -44.558 Base-Backbone interact. energy: -1.212 local terms energy: -53.595394 where: bonds (distance) C4'-P energy: -10.597 bonds (distance) P-C4' energy: -16.092 flat angles C4'-P-C4' energy: -11.180 flat angles P-C4'-P energy: -7.131 tors. eta vs tors. theta energy: -8.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -95.930348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.930348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.930348 (E_RNA) where: Base-Base interactions energy: -36.855 where: short stacking energy: -36.855 Base-Backbone interact. energy: -0.554 local terms energy: -58.521863 where: bonds (distance) C4'-P energy: -11.727 bonds (distance) P-C4' energy: -15.237 flat angles C4'-P-C4' energy: -16.947 flat angles P-C4'-P energy: -10.795 tors. eta vs tors. theta energy: -3.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -128.975599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.975599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.975599 (E_RNA) where: Base-Base interactions energy: -73.169 where: short stacking energy: -39.636 Base-Backbone interact. energy: -0.672 local terms energy: -55.134234 where: bonds (distance) C4'-P energy: -15.163 bonds (distance) P-C4' energy: -15.501 flat angles C4'-P-C4' energy: -13.148 flat angles P-C4'-P energy: -9.297 tors. eta vs tors. theta energy: -2.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 10 Temperature: 1.250000 Total energy: -105.231755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.231755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.231755 (E_RNA) where: Base-Base interactions energy: -53.141 where: short stacking energy: -37.758 Base-Backbone interact. energy: -0.141 local terms energy: -51.950230 where: bonds (distance) C4'-P energy: -7.193 bonds (distance) P-C4' energy: -11.489 flat angles C4'-P-C4' energy: -15.054 flat angles P-C4'-P energy: -9.968 tors. eta vs tors. theta energy: -8.246 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: 4 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -84.209861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.209861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.209861 (E_RNA) where: Base-Base interactions energy: -35.872 where: short stacking energy: -24.768 Base-Backbone interact. energy: -0.377 local terms energy: -47.960717 where: bonds (distance) C4'-P energy: -14.972 bonds (distance) P-C4' energy: -14.300 flat angles C4'-P-C4' energy: -7.775 flat angles P-C4'-P energy: -9.979 tors. eta vs tors. theta energy: -0.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -95.104526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.104526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.104526 (E_RNA) where: Base-Base interactions energy: -43.286 where: short stacking energy: -25.992 Base-Backbone interact. energy: -0.246 local terms energy: -51.573168 where: bonds (distance) C4'-P energy: -11.657 bonds (distance) P-C4' energy: -16.115 flat angles C4'-P-C4' energy: -12.391 flat angles P-C4'-P energy: -8.561 tors. eta vs tors. theta energy: -2.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -207.122020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.122020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.122020 (E_RNA) where: Base-Base interactions energy: -133.032 where: short stacking energy: -65.645 Base-Backbone interact. energy: -0.054 local terms energy: -74.035741 where: bonds (distance) C4'-P energy: -16.727 bonds (distance) P-C4' energy: -14.163 flat angles C4'-P-C4' energy: -14.230 flat angles P-C4'-P energy: -13.304 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: 2, replica: 2 ===================================== Write number: 11 Temperature: 0.950000 Total energy: -189.435877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.435877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.435877 (E_RNA) where: Base-Base interactions energy: -119.021 where: short stacking energy: -65.455 Base-Backbone interact. energy: -0.002 local terms energy: -70.412864 where: bonds (distance) C4'-P energy: -14.790 bonds (distance) P-C4' energy: -12.486 flat angles C4'-P-C4' energy: -13.834 flat angles P-C4'-P energy: -11.689 tors. eta vs tors. theta energy: -17.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -168.029067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.029067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.029067 (E_RNA) where: Base-Base interactions energy: -102.535 where: short stacking energy: -55.108 Base-Backbone interact. energy: -0.310 local terms energy: -65.184104 where: bonds (distance) C4'-P energy: -9.796 bonds (distance) P-C4' energy: -18.013 flat angles C4'-P-C4' energy: -14.792 flat angles P-C4'-P energy: -8.860 tors. eta vs tors. theta energy: -13.722 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: 8 ===================================== Write number: 11 Temperature: 1.050000 Total energy: -114.291658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.291658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.291658 (E_RNA) where: Base-Base interactions energy: -51.695 where: short stacking energy: -47.802 Base-Backbone interact. energy: -0.210 local terms energy: -62.386472 where: bonds (distance) C4'-P energy: -15.166 bonds (distance) P-C4' energy: -13.776 flat angles C4'-P-C4' energy: -15.532 flat angles P-C4'-P energy: -6.526 tors. eta vs tors. theta energy: -11.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 11 Temperature: 1.100000 Total energy: -103.075047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.075047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.075047 (E_RNA) where: Base-Base interactions energy: -40.614 where: short stacking energy: -40.614 Base-Backbone interact. energy: -0.094 local terms energy: -62.366993 where: bonds (distance) C4'-P energy: -12.935 bonds (distance) P-C4' energy: -14.332 flat angles C4'-P-C4' energy: -16.178 flat angles P-C4'-P energy: -8.457 tors. eta vs tors. theta energy: -10.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -105.492141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.492141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.492141 (E_RNA) where: Base-Base interactions energy: -47.950 where: short stacking energy: -39.079 Base-Backbone interact. energy: -0.037 local terms energy: -57.504916 where: bonds (distance) C4'-P energy: -14.550 bonds (distance) P-C4' energy: -12.194 flat angles C4'-P-C4' energy: -12.886 flat angles P-C4'-P energy: -6.110 tors. eta vs tors. theta energy: -11.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -101.951199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.951199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.951199 (E_RNA) where: Base-Base interactions energy: -52.345 where: short stacking energy: -38.151 Base-Backbone interact. energy: 1.277 local terms energy: -50.883444 where: bonds (distance) C4'-P energy: -14.359 bonds (distance) P-C4' energy: -17.320 flat angles C4'-P-C4' energy: -11.513 flat angles P-C4'-P energy: -5.601 tors. eta vs tors. theta energy: -2.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -86.860400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.860400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.860400 (E_RNA) where: Base-Base interactions energy: -35.790 where: short stacking energy: -26.370 Base-Backbone interact. energy: -0.040 local terms energy: -51.030232 where: bonds (distance) C4'-P energy: -11.837 bonds (distance) P-C4' energy: -13.220 flat angles C4'-P-C4' energy: -13.367 flat angles P-C4'-P energy: -9.933 tors. eta vs tors. theta energy: -2.673 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: 9, replica: 7 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -84.378001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.378001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.378001 (E_RNA) where: Base-Base interactions energy: -27.441 where: short stacking energy: -26.765 Base-Backbone interact. energy: -0.136 local terms energy: -56.800929 where: bonds (distance) C4'-P energy: -15.999 bonds (distance) P-C4' energy: -16.527 flat angles C4'-P-C4' energy: -9.890 flat angles P-C4'-P energy: -9.626 tors. eta vs tors. theta energy: -4.760 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: 9 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -80.000024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.000024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.000024 (E_RNA) where: Base-Base interactions energy: -39.662 where: short stacking energy: -29.906 Base-Backbone interact. energy: -0.136 local terms energy: -40.201981 where: bonds (distance) C4'-P energy: -12.843 bonds (distance) P-C4' energy: -13.617 flat angles C4'-P-C4' energy: -1.545 flat angles P-C4'-P energy: -9.377 tors. eta vs tors. theta energy: -2.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -208.006927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.006927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.006927 (E_RNA) where: Base-Base interactions energy: -132.824 where: short stacking energy: -65.470 Base-Backbone interact. energy: -0.083 local terms energy: -75.100565 where: bonds (distance) C4'-P energy: -15.772 bonds (distance) P-C4' energy: -14.001 flat angles C4'-P-C4' energy: -15.136 flat angles P-C4'-P energy: -13.513 tors. eta vs tors. theta energy: -16.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -198.776092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.776092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.776092 (E_RNA) where: Base-Base interactions energy: -120.700 where: short stacking energy: -68.311 Base-Backbone interact. energy: 0.837 local terms energy: -78.914019 where: bonds (distance) C4'-P energy: -14.439 bonds (distance) P-C4' energy: -16.910 flat angles C4'-P-C4' energy: -18.354 flat angles P-C4'-P energy: -12.593 tors. eta vs tors. theta energy: -16.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 12 Temperature: 1.000000 Total energy: -172.446202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.446202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.446202 (E_RNA) where: Base-Base interactions energy: -107.309 where: short stacking energy: -40.522 Base-Backbone interact. energy: -0.164 local terms energy: -64.973431 where: bonds (distance) C4'-P energy: -14.422 bonds (distance) P-C4' energy: -16.004 flat angles C4'-P-C4' energy: -16.545 flat angles P-C4'-P energy: -5.481 tors. eta vs tors. theta energy: -12.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -103.157844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.157844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.157844 (E_RNA) where: Base-Base interactions energy: -39.690 where: short stacking energy: -38.214 Base-Backbone interact. energy: -0.638 local terms energy: -62.830221 where: bonds (distance) C4'-P energy: -14.948 bonds (distance) P-C4' energy: -14.797 flat angles C4'-P-C4' energy: -13.091 flat angles P-C4'-P energy: -12.291 tors. eta vs tors. theta energy: -7.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -120.261619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.261619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.261619 (E_RNA) where: Base-Base interactions energy: -50.578 where: short stacking energy: -50.335 Base-Backbone interact. energy: -0.015 local terms energy: -69.668864 where: bonds (distance) C4'-P energy: -16.127 bonds (distance) P-C4' energy: -16.431 flat angles C4'-P-C4' energy: -14.040 flat angles P-C4'-P energy: -10.593 tors. eta vs tors. theta energy: -12.478 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: 5 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -101.200175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.200175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.200175 (E_RNA) where: Base-Base interactions energy: -41.545 where: short stacking energy: -41.545 Base-Backbone interact. energy: -0.219 local terms energy: -59.436128 where: bonds (distance) C4'-P energy: -11.616 bonds (distance) P-C4' energy: -13.481 flat angles C4'-P-C4' energy: -14.241 flat angles P-C4'-P energy: -8.545 tors. eta vs tors. theta energy: -11.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -99.243197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.243197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.243197 (E_RNA) where: Base-Base interactions energy: -42.982 where: short stacking energy: -36.601 Base-Backbone interact. energy: -2.188 local terms energy: -54.073669 where: bonds (distance) C4'-P energy: -13.295 bonds (distance) P-C4' energy: -14.482 flat angles C4'-P-C4' energy: -13.993 flat angles P-C4'-P energy: -8.627 tors. eta vs tors. theta energy: -3.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -91.264954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.264954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.264954 (E_RNA) where: Base-Base interactions energy: -34.691 where: short stacking energy: -30.759 Base-Backbone interact. energy: -0.124 local terms energy: -56.449237 where: bonds (distance) C4'-P energy: -12.935 bonds (distance) P-C4' energy: -18.895 flat angles C4'-P-C4' energy: -8.803 flat angles P-C4'-P energy: -10.750 tors. eta vs tors. theta energy: -5.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -75.493182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.493182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.493182 (E_RNA) where: Base-Base interactions energy: -23.561 where: short stacking energy: -22.921 Base-Backbone interact. energy: -0.346 local terms energy: -51.586371 where: bonds (distance) C4'-P energy: -15.055 bonds (distance) P-C4' energy: -12.180 flat angles C4'-P-C4' energy: -14.000 flat angles P-C4'-P energy: -7.928 tors. eta vs tors. theta energy: -2.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -75.175620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.175620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.175620 (E_RNA) where: Base-Base interactions energy: -34.864 where: short stacking energy: -27.721 Base-Backbone interact. energy: -0.250 local terms energy: -40.061748 where: bonds (distance) C4'-P energy: -7.744 bonds (distance) P-C4' energy: -14.663 flat angles C4'-P-C4' energy: -10.628 flat angles P-C4'-P energy: -5.072 tors. eta vs tors. theta energy: -1.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -209.573052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.573052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.573052 (E_RNA) where: Base-Base interactions energy: -129.647 where: short stacking energy: -63.318 Base-Backbone interact. energy: -0.014 local terms energy: -79.911326 where: bonds (distance) C4'-P energy: -16.901 bonds (distance) P-C4' energy: -17.280 flat angles C4'-P-C4' energy: -17.219 flat angles P-C4'-P energy: -9.757 tors. eta vs tors. theta energy: -18.754 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: 2, replica: 2 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -191.023874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.023874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.023874 (E_RNA) where: Base-Base interactions energy: -113.381 where: short stacking energy: -64.659 Base-Backbone interact. energy: 0.974 local terms energy: -78.616991 where: bonds (distance) C4'-P energy: -14.901 bonds (distance) P-C4' energy: -18.422 flat angles C4'-P-C4' energy: -14.726 flat angles P-C4'-P energy: -11.733 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: 3, replica: 3 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -148.855136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.855136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.855136 (E_RNA) where: Base-Base interactions energy: -79.304 where: short stacking energy: -50.033 Base-Backbone interact. energy: 0.355 local terms energy: -69.906773 where: bonds (distance) C4'-P energy: -15.009 bonds (distance) P-C4' energy: -14.663 flat angles C4'-P-C4' energy: -18.044 flat angles P-C4'-P energy: -8.597 tors. eta vs tors. theta energy: -13.594 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: 13 Temperature: 1.050000 Total energy: -127.261928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.261928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.261928 (E_RNA) where: Base-Base interactions energy: -69.602 where: short stacking energy: -30.391 Base-Backbone interact. energy: -0.636 local terms energy: -57.024147 where: bonds (distance) C4'-P energy: -10.786 bonds (distance) P-C4' energy: -14.886 flat angles C4'-P-C4' energy: -16.098 flat angles P-C4'-P energy: -9.083 tors. eta vs tors. theta energy: -6.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -110.961427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.961427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.961427 (E_RNA) where: Base-Base interactions energy: -52.443 where: short stacking energy: -41.849 Base-Backbone interact. energy: -0.016 local terms energy: -58.502933 where: bonds (distance) C4'-P energy: -15.143 bonds (distance) P-C4' energy: -13.508 flat angles C4'-P-C4' energy: -14.207 flat angles P-C4'-P energy: -10.920 tors. eta vs tors. theta energy: -4.725 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: 4 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -95.251389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.251389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.251389 (E_RNA) where: Base-Base interactions energy: -35.408 where: short stacking energy: -35.408 Base-Backbone interact. energy: -0.012 local terms energy: -59.830671 where: bonds (distance) C4'-P energy: -17.124 bonds (distance) P-C4' energy: -15.240 flat angles C4'-P-C4' energy: -14.180 flat angles P-C4'-P energy: -4.697 tors. eta vs tors. theta energy: -8.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -100.145128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.145128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.145128 (E_RNA) where: Base-Base interactions energy: -48.854 where: short stacking energy: -25.977 Base-Backbone interact. energy: -0.143 local terms energy: -51.147484 where: bonds (distance) C4'-P energy: -12.458 bonds (distance) P-C4' energy: -14.209 flat angles C4'-P-C4' energy: -17.913 flat angles P-C4'-P energy: -4.948 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: 8, replica: 10 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -89.239827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.239827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.239827 (E_RNA) where: Base-Base interactions energy: -39.854 where: short stacking energy: -35.338 Base-Backbone interact. energy: -0.161 local terms energy: -49.225292 where: bonds (distance) C4'-P energy: -12.735 bonds (distance) P-C4' energy: -12.985 flat angles C4'-P-C4' energy: -13.791 flat angles P-C4'-P energy: -0.820 tors. eta vs tors. theta energy: -8.895 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: 9 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -83.001184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.001184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.001184 (E_RNA) where: Base-Base interactions energy: -29.659 where: short stacking energy: -27.059 Base-Backbone interact. energy: -0.173 local terms energy: -53.168908 where: bonds (distance) C4'-P energy: -12.409 bonds (distance) P-C4' energy: -12.388 flat angles C4'-P-C4' energy: -14.736 flat angles P-C4'-P energy: -10.249 tors. eta vs tors. theta energy: -3.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -88.660945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.660945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.660945 (E_RNA) where: Base-Base interactions energy: -33.032 where: short stacking energy: -33.032 Base-Backbone interact. energy: -0.036 local terms energy: -55.593364 where: bonds (distance) C4'-P energy: -17.033 bonds (distance) P-C4' energy: -14.899 flat angles C4'-P-C4' energy: -15.659 flat angles P-C4'-P energy: -5.148 tors. eta vs tors. theta energy: -2.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -203.070460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.070460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.070460 (E_RNA) where: Base-Base interactions energy: -126.800 where: short stacking energy: -65.548 Base-Backbone interact. energy: -0.472 local terms energy: -75.798993 where: bonds (distance) C4'-P energy: -16.072 bonds (distance) P-C4' energy: -17.237 flat angles C4'-P-C4' energy: -13.274 flat angles P-C4'-P energy: -11.271 tors. eta vs tors. theta energy: -17.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -189.898676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.898676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.898676 (E_RNA) where: Base-Base interactions energy: -115.841 where: short stacking energy: -68.967 Base-Backbone interact. energy: -0.009 local terms energy: -74.048891 where: bonds (distance) C4'-P energy: -11.797 bonds (distance) P-C4' energy: -15.072 flat angles C4'-P-C4' energy: -14.759 flat angles P-C4'-P energy: -10.296 tors. eta vs tors. theta energy: -22.125 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: 3 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -174.670301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.670301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.670301 (E_RNA) where: Base-Base interactions energy: -103.222 where: short stacking energy: -55.922 Base-Backbone interact. energy: -0.010 local terms energy: -71.438812 where: bonds (distance) C4'-P energy: -15.026 bonds (distance) P-C4' energy: -14.123 flat angles C4'-P-C4' energy: -14.701 flat angles P-C4'-P energy: -10.710 tors. eta vs tors. theta energy: -16.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -120.453866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.453866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.453866 (E_RNA) where: Base-Base interactions energy: -59.388 where: short stacking energy: -47.257 Base-Backbone interact. energy: -0.412 local terms energy: -60.653517 where: bonds (distance) C4'-P energy: -14.898 bonds (distance) P-C4' energy: -14.566 flat angles C4'-P-C4' energy: -15.454 flat angles P-C4'-P energy: -8.909 tors. eta vs tors. theta energy: -6.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 14 Temperature: 1.100000 Total energy: -101.980549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.980549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.980549 (E_RNA) where: Base-Base interactions energy: -49.995 where: short stacking energy: -37.592 Base-Backbone interact. energy: -0.112 local terms energy: -51.873805 where: bonds (distance) C4'-P energy: -10.766 bonds (distance) P-C4' energy: -16.643 flat angles C4'-P-C4' energy: -13.664 flat angles P-C4'-P energy: -10.652 tors. eta vs tors. theta energy: -0.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -90.770095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.770095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.770095 (E_RNA) where: Base-Base interactions energy: -36.051 where: short stacking energy: -36.051 Base-Backbone interact. energy: -0.650 local terms energy: -54.069020 where: bonds (distance) C4'-P energy: -14.219 bonds (distance) P-C4' energy: -13.088 flat angles C4'-P-C4' energy: -10.942 flat angles P-C4'-P energy: -11.075 tors. eta vs tors. theta energy: -4.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -89.346953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.346953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.346953 (E_RNA) where: Base-Base interactions energy: -28.096 where: short stacking energy: -26.495 Base-Backbone interact. energy: -0.257 local terms energy: -60.993676 where: bonds (distance) C4'-P energy: -15.854 bonds (distance) P-C4' energy: -15.330 flat angles C4'-P-C4' energy: -13.782 flat angles P-C4'-P energy: -10.806 tors. eta vs tors. theta energy: -5.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -105.839668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.839668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.839668 (E_RNA) where: Base-Base interactions energy: -47.225 where: short stacking energy: -37.956 Base-Backbone interact. energy: 0.068 local terms energy: -58.682671 where: bonds (distance) C4'-P energy: -11.694 bonds (distance) P-C4' energy: -16.952 flat angles C4'-P-C4' energy: -13.785 flat angles P-C4'-P energy: -5.679 tors. eta vs tors. theta energy: -10.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -82.323928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.323928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.323928 (E_RNA) where: Base-Base interactions energy: -33.560 where: short stacking energy: -21.454 Base-Backbone interact. energy: -0.270 local terms energy: -48.493783 where: bonds (distance) C4'-P energy: -15.155 bonds (distance) P-C4' energy: -14.199 flat angles C4'-P-C4' energy: -14.534 flat angles P-C4'-P energy: -5.407 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: 9 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -70.937388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -70.937388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -70.937388 (E_RNA) where: Base-Base interactions energy: -24.173 where: short stacking energy: -23.511 Base-Backbone interact. energy: -0.404 local terms energy: -46.360039 where: bonds (distance) C4'-P energy: -12.580 bonds (distance) P-C4' energy: -14.454 flat angles C4'-P-C4' energy: -13.362 flat angles P-C4'-P energy: -8.000 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: 1 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -202.576714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.576714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.576714 (E_RNA) where: Base-Base interactions energy: -124.347 where: short stacking energy: -61.427 Base-Backbone interact. energy: -0.067 local terms energy: -78.162788 where: bonds (distance) C4'-P energy: -17.514 bonds (distance) P-C4' energy: -17.069 flat angles C4'-P-C4' energy: -13.304 flat angles P-C4'-P energy: -12.602 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: 2, replica: 2 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -180.842578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.842578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.842578 (E_RNA) where: Base-Base interactions energy: -109.429 where: short stacking energy: -59.728 Base-Backbone interact. energy: -0.198 local terms energy: -71.214895 where: bonds (distance) C4'-P energy: -15.341 bonds (distance) P-C4' energy: -14.314 flat angles C4'-P-C4' energy: -13.218 flat angles P-C4'-P energy: -10.319 tors. eta vs tors. theta energy: -18.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -179.556292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.556292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.556292 (E_RNA) where: Base-Base interactions energy: -102.000 where: short stacking energy: -63.466 Base-Backbone interact. energy: -0.731 local terms energy: -76.824824 where: bonds (distance) C4'-P energy: -12.804 bonds (distance) P-C4' energy: -15.734 flat angles C4'-P-C4' energy: -16.762 flat angles P-C4'-P energy: -9.634 tors. eta vs tors. theta energy: -21.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -116.140582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.140582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.140582 (E_RNA) where: Base-Base interactions energy: -60.888 where: short stacking energy: -33.130 Base-Backbone interact. energy: -0.264 local terms energy: -54.988137 where: bonds (distance) C4'-P energy: -12.442 bonds (distance) P-C4' energy: -16.206 flat angles C4'-P-C4' energy: -17.177 flat angles P-C4'-P energy: -4.937 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: 5, replica: 8 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -111.340015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.340015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.340015 (E_RNA) where: Base-Base interactions energy: -53.629 where: short stacking energy: -31.542 Base-Backbone interact. energy: -0.091 local terms energy: -57.619677 where: bonds (distance) C4'-P energy: -15.619 bonds (distance) P-C4' energy: -12.273 flat angles C4'-P-C4' energy: -16.260 flat angles P-C4'-P energy: -7.012 tors. eta vs tors. theta energy: -6.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -99.249153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.249153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.249153 (E_RNA) where: Base-Base interactions energy: -53.585 where: short stacking energy: -29.790 Base-Backbone interact. energy: 1.372 local terms energy: -47.036266 where: bonds (distance) C4'-P energy: -12.808 bonds (distance) P-C4' energy: -11.278 flat angles C4'-P-C4' energy: -12.664 flat angles P-C4'-P energy: -7.285 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: 7, replica: 4 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -93.686538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.686538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.686538 (E_RNA) where: Base-Base interactions energy: -39.076 where: short stacking energy: -28.910 Base-Backbone interact. energy: 1.597 local terms energy: -56.207371 where: bonds (distance) C4'-P energy: -11.776 bonds (distance) P-C4' energy: -17.696 flat angles C4'-P-C4' energy: -12.371 flat angles P-C4'-P energy: -6.746 tors. eta vs tors. theta energy: -7.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -86.026026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.026026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.026026 (E_RNA) where: Base-Base interactions energy: -32.481 where: short stacking energy: -28.220 Base-Backbone interact. energy: 0.164 local terms energy: -53.708690 where: bonds (distance) C4'-P energy: -14.976 bonds (distance) P-C4' energy: -14.631 flat angles C4'-P-C4' energy: -11.182 flat angles P-C4'-P energy: -9.901 tors. eta vs tors. theta energy: -3.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -80.005866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.005866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.005866 (E_RNA) where: Base-Base interactions energy: -36.021 where: short stacking energy: -36.421 Base-Backbone interact. energy: 0.819 local terms energy: -44.804045 where: bonds (distance) C4'-P energy: -7.436 bonds (distance) P-C4' energy: -10.630 flat angles C4'-P-C4' energy: -13.444 flat angles P-C4'-P energy: -8.320 tors. eta vs tors. theta energy: -4.974 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: 9 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -71.438176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.438176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.438176 (E_RNA) where: Base-Base interactions energy: -29.068 where: short stacking energy: -16.411 Base-Backbone interact. energy: -0.268 local terms energy: -42.101891 where: bonds (distance) C4'-P energy: -9.792 bonds (distance) P-C4' energy: -12.095 flat angles C4'-P-C4' energy: -12.103 flat angles P-C4'-P energy: -8.912 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: 1, replica: 1 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -202.090129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.090129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.090129 (E_RNA) where: Base-Base interactions energy: -129.863 where: short stacking energy: -73.957 Base-Backbone interact. energy: -0.002 local terms energy: -72.224662 where: bonds (distance) C4'-P energy: -14.662 bonds (distance) P-C4' energy: -12.181 flat angles C4'-P-C4' energy: -16.375 flat angles P-C4'-P energy: -10.378 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: 2, replica: 2 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -178.982403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.982403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.982403 (E_RNA) where: Base-Base interactions energy: -107.579 where: short stacking energy: -53.468 Base-Backbone interact. energy: -0.051 local terms energy: -71.352516 where: bonds (distance) C4'-P energy: -14.777 bonds (distance) P-C4' energy: -16.716 flat angles C4'-P-C4' energy: -16.797 flat angles P-C4'-P energy: -7.694 tors. eta vs tors. theta energy: -15.369 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: 3 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -160.983321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.983321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.983321 (E_RNA) where: Base-Base interactions energy: -84.873 where: short stacking energy: -50.248 Base-Backbone interact. energy: -0.024 local terms energy: -76.085861 where: bonds (distance) C4'-P energy: -13.975 bonds (distance) P-C4' energy: -15.316 flat angles C4'-P-C4' energy: -18.483 flat angles P-C4'-P energy: -13.435 tors. eta vs tors. theta energy: -14.877 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: 6 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -138.557217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.557217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.557217 (E_RNA) where: Base-Base interactions energy: -77.150 where: short stacking energy: -43.178 Base-Backbone interact. energy: -0.252 local terms energy: -61.155249 where: bonds (distance) C4'-P energy: -13.589 bonds (distance) P-C4' energy: -18.013 flat angles C4'-P-C4' energy: -12.864 flat angles P-C4'-P energy: -9.733 tors. eta vs tors. theta energy: -6.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -98.985310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.985310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.985310 (E_RNA) where: Base-Base interactions energy: -35.706 where: short stacking energy: -36.443 Base-Backbone interact. energy: -0.133 local terms energy: -63.146081 where: bonds (distance) C4'-P energy: -14.892 bonds (distance) P-C4' energy: -17.283 flat angles C4'-P-C4' energy: -12.409 flat angles P-C4'-P energy: -11.477 tors. eta vs tors. theta energy: -7.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -100.279709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.279709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.279709 (E_RNA) where: Base-Base interactions energy: -44.215 where: short stacking energy: -39.827 Base-Backbone interact. energy: -0.166 local terms energy: -55.899215 where: bonds (distance) C4'-P energy: -16.785 bonds (distance) P-C4' energy: -13.565 flat angles C4'-P-C4' energy: -16.238 flat angles P-C4'-P energy: -4.867 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: 7, replica: 7 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -83.417773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.417773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.417773 (E_RNA) where: Base-Base interactions energy: -39.481 where: short stacking energy: -30.700 Base-Backbone interact. energy: -0.258 local terms energy: -43.678014 where: bonds (distance) C4'-P energy: -11.572 bonds (distance) P-C4' energy: -12.343 flat angles C4'-P-C4' energy: -13.139 flat angles P-C4'-P energy: -6.217 tors. eta vs tors. theta energy: -0.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -88.342446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.342446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.342446 (E_RNA) where: Base-Base interactions energy: -36.630 where: short stacking energy: -36.630 Base-Backbone interact. energy: -0.344 local terms energy: -51.369084 where: bonds (distance) C4'-P energy: -10.547 bonds (distance) P-C4' energy: -13.451 flat angles C4'-P-C4' energy: -13.845 flat angles P-C4'-P energy: -9.854 tors. eta vs tors. theta energy: -3.672 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: 9 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -76.597006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.597006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.597006 (E_RNA) where: Base-Base interactions energy: -30.333 where: short stacking energy: -18.972 Base-Backbone interact. energy: -0.797 local terms energy: -45.467147 where: bonds (distance) C4'-P energy: -13.317 bonds (distance) P-C4' energy: -15.282 flat angles C4'-P-C4' energy: -10.662 flat angles P-C4'-P energy: -9.343 tors. eta vs tors. theta energy: 3.137 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: 10 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -76.680291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.680291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.680291 (E_RNA) where: Base-Base interactions energy: -20.298 where: short stacking energy: -18.493 Base-Backbone interact. energy: 0.182 local terms energy: -56.564952 where: bonds (distance) C4'-P energy: -15.630 bonds (distance) P-C4' energy: -15.715 flat angles C4'-P-C4' energy: -10.512 flat angles P-C4'-P energy: -11.944 tors. eta vs tors. theta energy: -2.763 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: 1 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -193.610595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.610595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.610595 (E_RNA) where: Base-Base interactions energy: -117.365 where: short stacking energy: -70.385 Base-Backbone interact. energy: -0.631 local terms energy: -75.614249 where: bonds (distance) C4'-P energy: -14.658 bonds (distance) P-C4' energy: -15.113 flat angles C4'-P-C4' energy: -15.767 flat angles P-C4'-P energy: -9.961 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: 2, replica: 2 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -178.090550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.090550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.090550 (E_RNA) where: Base-Base interactions energy: -105.081 where: short stacking energy: -63.253 Base-Backbone interact. energy: -0.032 local terms energy: -72.977492 where: bonds (distance) C4'-P energy: -11.351 bonds (distance) P-C4' energy: -14.666 flat angles C4'-P-C4' energy: -17.027 flat angles P-C4'-P energy: -15.080 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: 3 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -174.247531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.247531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.247531 (E_RNA) where: Base-Base interactions energy: -97.916 where: short stacking energy: -54.794 Base-Backbone interact. energy: -0.371 local terms energy: -75.959897 where: bonds (distance) C4'-P energy: -14.947 bonds (distance) P-C4' energy: -15.537 flat angles C4'-P-C4' energy: -13.907 flat angles P-C4'-P energy: -11.738 tors. eta vs tors. theta energy: -19.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -135.591142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.591142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.591142 (E_RNA) where: Base-Base interactions energy: -78.013 where: short stacking energy: -42.024 Base-Backbone interact. energy: 0.159 local terms energy: -57.737237 where: bonds (distance) C4'-P energy: -15.251 bonds (distance) P-C4' energy: -13.487 flat angles C4'-P-C4' energy: -9.114 flat angles P-C4'-P energy: -10.832 tors. eta vs tors. theta energy: -9.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -123.466883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.466883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.466883 (E_RNA) where: Base-Base interactions energy: -59.180 where: short stacking energy: -48.421 Base-Backbone interact. energy: -0.348 local terms energy: -63.938838 where: bonds (distance) C4'-P energy: -13.618 bonds (distance) P-C4' energy: -14.493 flat angles C4'-P-C4' energy: -13.094 flat angles P-C4'-P energy: -10.644 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: 8 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -102.101386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.101386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.101386 (E_RNA) where: Base-Base interactions energy: -44.993 where: short stacking energy: -44.993 Base-Backbone interact. energy: 0.173 local terms energy: -57.281202 where: bonds (distance) C4'-P energy: -9.702 bonds (distance) P-C4' energy: -11.337 flat angles C4'-P-C4' energy: -16.192 flat angles P-C4'-P energy: -10.092 tors. eta vs tors. theta energy: -9.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -103.047382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.047382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.047382 (E_RNA) where: Base-Base interactions energy: -48.189 where: short stacking energy: -34.029 Base-Backbone interact. energy: -0.360 local terms energy: -54.498044 where: bonds (distance) C4'-P energy: -15.047 bonds (distance) P-C4' energy: -11.738 flat angles C4'-P-C4' energy: -13.070 flat angles P-C4'-P energy: -10.923 tors. eta vs tors. theta energy: -3.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -80.925028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.925028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.925028 (E_RNA) where: Base-Base interactions energy: -26.588 where: short stacking energy: -26.588 Base-Backbone interact. energy: 0.039 local terms energy: -54.376019 where: bonds (distance) C4'-P energy: -11.557 bonds (distance) P-C4' energy: -14.983 flat angles C4'-P-C4' energy: -9.224 flat angles P-C4'-P energy: -11.961 tors. eta vs tors. theta energy: -6.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -77.912724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.912724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.912724 (E_RNA) where: Base-Base interactions energy: -28.814 where: short stacking energy: -23.977 Base-Backbone interact. energy: 1.893 local terms energy: -50.992176 where: bonds (distance) C4'-P energy: -14.192 bonds (distance) P-C4' energy: -13.899 flat angles C4'-P-C4' energy: -11.263 flat angles P-C4'-P energy: -7.087 tors. eta vs tors. theta energy: -4.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -78.463484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.463484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.463484 (E_RNA) where: Base-Base interactions energy: -34.409 where: short stacking energy: -31.418 Base-Backbone interact. energy: -0.772 local terms energy: -43.281882 where: bonds (distance) C4'-P energy: -9.205 bonds (distance) P-C4' energy: -11.708 flat angles C4'-P-C4' energy: -15.638 flat angles P-C4'-P energy: -2.471 tors. eta vs tors. theta energy: -4.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -199.352738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.352738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.352738 (E_RNA) where: Base-Base interactions energy: -128.637 where: short stacking energy: -66.196 Base-Backbone interact. energy: -0.058 local terms energy: -70.658153 where: bonds (distance) C4'-P energy: -13.426 bonds (distance) P-C4' energy: -16.688 flat angles C4'-P-C4' energy: -13.278 flat angles P-C4'-P energy: -12.384 tors. eta vs tors. theta energy: -14.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -165.157985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.157985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.157985 (E_RNA) where: Base-Base interactions energy: -93.438 where: short stacking energy: -61.423 Base-Backbone interact. energy: -0.033 local terms energy: -71.687299 where: bonds (distance) C4'-P energy: -16.085 bonds (distance) P-C4' energy: -15.804 flat angles C4'-P-C4' energy: -14.448 flat angles P-C4'-P energy: -9.504 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: 3, replica: 3 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -176.780371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.780371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.780371 (E_RNA) where: Base-Base interactions energy: -101.433 where: short stacking energy: -54.373 Base-Backbone interact. energy: -0.835 local terms energy: -74.513209 where: bonds (distance) C4'-P energy: -15.167 bonds (distance) P-C4' energy: -18.472 flat angles C4'-P-C4' energy: -15.415 flat angles P-C4'-P energy: -10.558 tors. eta vs tors. theta energy: -14.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -148.549369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.549369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.549369 (E_RNA) where: Base-Base interactions energy: -74.309 where: short stacking energy: -43.752 Base-Backbone interact. energy: -0.489 local terms energy: -73.751549 where: bonds (distance) C4'-P energy: -15.287 bonds (distance) P-C4' energy: -14.603 flat angles C4'-P-C4' energy: -16.964 flat angles P-C4'-P energy: -10.458 tors. eta vs tors. theta energy: -16.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -108.529771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.529771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.529771 (E_RNA) where: Base-Base interactions energy: -49.652 where: short stacking energy: -49.652 Base-Backbone interact. energy: -0.002 local terms energy: -58.875724 where: bonds (distance) C4'-P energy: -14.989 bonds (distance) P-C4' energy: -13.243 flat angles C4'-P-C4' energy: -14.851 flat angles P-C4'-P energy: -6.490 tors. eta vs tors. theta energy: -9.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -94.678263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.678263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.678263 (E_RNA) where: Base-Base interactions energy: -39.957 where: short stacking energy: -39.957 Base-Backbone interact. energy: 0.265 local terms energy: -54.986364 where: bonds (distance) C4'-P energy: -15.279 bonds (distance) P-C4' energy: -10.595 flat angles C4'-P-C4' energy: -11.678 flat angles P-C4'-P energy: -9.231 tors. eta vs tors. theta energy: -8.204 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: 7 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -86.410322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.410322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.410322 (E_RNA) where: Base-Base interactions energy: -31.639 where: short stacking energy: -25.429 Base-Backbone interact. energy: -0.168 local terms energy: -54.603520 where: bonds (distance) C4'-P energy: -12.988 bonds (distance) P-C4' energy: -17.510 flat angles C4'-P-C4' energy: -16.561 flat angles P-C4'-P energy: -6.959 tors. eta vs tors. theta energy: -0.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -101.866149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.866149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.866149 (E_RNA) where: Base-Base interactions energy: -40.916 where: short stacking energy: -39.614 Base-Backbone interact. energy: -0.002 local terms energy: -60.948104 where: bonds (distance) C4'-P energy: -8.552 bonds (distance) P-C4' energy: -17.563 flat angles C4'-P-C4' energy: -15.970 flat angles P-C4'-P energy: -4.310 tors. eta vs tors. theta energy: -14.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -79.515167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.515167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.515167 (E_RNA) where: Base-Base interactions energy: -26.064 where: short stacking energy: -14.412 Base-Backbone interact. energy: -0.559 local terms energy: -52.892324 where: bonds (distance) C4'-P energy: -14.733 bonds (distance) P-C4' energy: -14.273 flat angles C4'-P-C4' energy: -11.296 flat angles P-C4'-P energy: -8.151 tors. eta vs tors. theta energy: -4.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -83.384695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.384695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.384695 (E_RNA) where: Base-Base interactions energy: -38.971 where: short stacking energy: -22.686 Base-Backbone interact. energy: -0.112 local terms energy: -44.301415 where: bonds (distance) C4'-P energy: -12.610 bonds (distance) P-C4' energy: -13.997 flat angles C4'-P-C4' energy: -9.651 flat angles P-C4'-P energy: -10.287 tors. eta vs tors. theta energy: 2.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -200.196431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.196431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.196431 (E_RNA) where: Base-Base interactions energy: -127.762 where: short stacking energy: -63.116 Base-Backbone interact. energy: -0.401 local terms energy: -72.033819 where: bonds (distance) C4'-P energy: -15.932 bonds (distance) P-C4' energy: -15.928 flat angles C4'-P-C4' energy: -16.073 flat angles P-C4'-P energy: -6.617 tors. eta vs tors. theta energy: -17.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -169.513567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.513567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.513567 (E_RNA) where: Base-Base interactions energy: -101.701 where: short stacking energy: -57.706 Base-Backbone interact. energy: -1.470 local terms energy: -66.342782 where: bonds (distance) C4'-P energy: -16.405 bonds (distance) P-C4' energy: -14.822 flat angles C4'-P-C4' energy: -13.405 flat angles P-C4'-P energy: -10.940 tors. eta vs tors. theta energy: -10.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -172.292206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.292206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.292206 (E_RNA) where: Base-Base interactions energy: -114.808 where: short stacking energy: -57.569 Base-Backbone interact. energy: -0.210 local terms energy: -57.274222 where: bonds (distance) C4'-P energy: -11.755 bonds (distance) P-C4' energy: -11.502 flat angles C4'-P-C4' energy: -13.055 flat angles P-C4'-P energy: -8.742 tors. eta vs tors. theta energy: -12.220 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: 6 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -116.913019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.913019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.913019 (E_RNA) where: Base-Base interactions energy: -59.644 where: short stacking energy: -38.167 Base-Backbone interact. energy: -0.827 local terms energy: -56.441606 where: bonds (distance) C4'-P energy: -10.038 bonds (distance) P-C4' energy: -16.703 flat angles C4'-P-C4' energy: -13.176 flat angles P-C4'-P energy: -10.474 tors. eta vs tors. theta energy: -6.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -104.881910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.881910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.881910 (E_RNA) where: Base-Base interactions energy: -43.123 where: short stacking energy: -38.539 Base-Backbone interact. energy: -0.040 local terms energy: -61.719067 where: bonds (distance) C4'-P energy: -13.978 bonds (distance) P-C4' energy: -15.486 flat angles C4'-P-C4' energy: -13.406 flat angles P-C4'-P energy: -7.622 tors. eta vs tors. theta energy: -11.227 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: 6, replica: 7 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -106.456126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.456126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.456126 (E_RNA) where: Base-Base interactions energy: -47.118 where: short stacking energy: -42.868 Base-Backbone interact. energy: 0.949 local terms energy: -60.286561 where: bonds (distance) C4'-P energy: -12.808 bonds (distance) P-C4' energy: -17.298 flat angles C4'-P-C4' energy: -13.419 flat angles P-C4'-P energy: -6.689 tors. eta vs tors. theta energy: -10.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -90.572747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.572747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.572747 (E_RNA) where: Base-Base interactions energy: -44.232 where: short stacking energy: -26.248 Base-Backbone interact. energy: 1.308 local terms energy: -47.649550 where: bonds (distance) C4'-P energy: -17.658 bonds (distance) P-C4' energy: -9.270 flat angles C4'-P-C4' energy: -7.813 flat angles P-C4'-P energy: -8.124 tors. eta vs tors. theta energy: -4.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -86.609042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.609042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.609042 (E_RNA) where: Base-Base interactions energy: -39.914 where: short stacking energy: -39.616 Base-Backbone interact. energy: -0.112 local terms energy: -46.583040 where: bonds (distance) C4'-P energy: -16.128 bonds (distance) P-C4' energy: -11.651 flat angles C4'-P-C4' energy: -6.354 flat angles P-C4'-P energy: -8.052 tors. eta vs tors. theta energy: -4.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -95.490094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.490094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.490094 (E_RNA) where: Base-Base interactions energy: -44.235 where: short stacking energy: -33.534 Base-Backbone interact. energy: -0.161 local terms energy: -51.094855 where: bonds (distance) C4'-P energy: -12.419 bonds (distance) P-C4' energy: -14.771 flat angles C4'-P-C4' energy: -8.229 flat angles P-C4'-P energy: -9.813 tors. eta vs tors. theta energy: -5.862 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: 10, replica: 4 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -72.515490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.515490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.515490 (E_RNA) where: Base-Base interactions energy: -28.934 where: short stacking energy: -16.817 Base-Backbone interact. energy: -0.566 local terms energy: -43.015549 where: bonds (distance) C4'-P energy: -12.703 bonds (distance) P-C4' energy: -10.200 flat angles C4'-P-C4' energy: -10.445 flat angles P-C4'-P energy: -6.345 tors. eta vs tors. theta energy: -3.323 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: 20 Temperature: 0.900000 Total energy: -178.515461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.515461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.515461 (E_RNA) where: Base-Base interactions energy: -114.087 where: short stacking energy: -57.381 Base-Backbone interact. energy: 0.214 local terms energy: -64.642416 where: bonds (distance) C4'-P energy: -16.082 bonds (distance) P-C4' energy: -16.432 flat angles C4'-P-C4' energy: -13.962 flat angles P-C4'-P energy: -9.595 tors. eta vs tors. theta energy: -8.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -189.679351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.679351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.679351 (E_RNA) where: Base-Base interactions energy: -119.167 where: short stacking energy: -65.998 Base-Backbone interact. energy: -0.102 local terms energy: -70.410867 where: bonds (distance) C4'-P energy: -13.615 bonds (distance) P-C4' energy: -12.642 flat angles C4'-P-C4' energy: -15.253 flat angles P-C4'-P energy: -12.591 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: 3, replica: 2 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -168.266517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.266517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.266517 (E_RNA) where: Base-Base interactions energy: -103.719 where: short stacking energy: -43.479 Base-Backbone interact. energy: -0.692 local terms energy: -63.855882 where: bonds (distance) C4'-P energy: -13.987 bonds (distance) P-C4' energy: -18.129 flat angles C4'-P-C4' energy: -14.346 flat angles P-C4'-P energy: -7.980 tors. eta vs tors. theta energy: -9.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -109.725521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.725521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.725521 (E_RNA) where: Base-Base interactions energy: -52.206 where: short stacking energy: -52.206 Base-Backbone interact. energy: -0.059 local terms energy: -57.461147 where: bonds (distance) C4'-P energy: -11.875 bonds (distance) P-C4' energy: -13.292 flat angles C4'-P-C4' energy: -14.115 flat angles P-C4'-P energy: -8.667 tors. eta vs tors. theta energy: -9.512 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: 7 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -107.714545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.714545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.714545 (E_RNA) where: Base-Base interactions energy: -47.847 where: short stacking energy: -47.847 Base-Backbone interact. energy: -0.127 local terms energy: -59.740820 where: bonds (distance) C4'-P energy: -8.778 bonds (distance) P-C4' energy: -12.282 flat angles C4'-P-C4' energy: -16.892 flat angles P-C4'-P energy: -12.847 tors. eta vs tors. theta energy: -8.943 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: 8 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -88.569380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.569380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.569380 (E_RNA) where: Base-Base interactions energy: -39.111 where: short stacking energy: -33.785 Base-Backbone interact. energy: -0.342 local terms energy: -49.117261 where: bonds (distance) C4'-P energy: -15.034 bonds (distance) P-C4' energy: -11.775 flat angles C4'-P-C4' energy: -14.596 flat angles P-C4'-P energy: -5.396 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: 7, replica: 10 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -93.304492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.304492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.304492 (E_RNA) where: Base-Base interactions energy: -39.892 where: short stacking energy: -39.892 Base-Backbone interact. energy: -0.079 local terms energy: -53.333359 where: bonds (distance) C4'-P energy: -13.839 bonds (distance) P-C4' energy: -11.211 flat angles C4'-P-C4' energy: -13.861 flat angles P-C4'-P energy: -7.021 tors. eta vs tors. theta energy: -7.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -86.922121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.922121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.922121 (E_RNA) where: Base-Base interactions energy: -38.618 where: short stacking energy: -35.092 Base-Backbone interact. energy: -0.076 local terms energy: -48.228652 where: bonds (distance) C4'-P energy: -12.323 bonds (distance) P-C4' energy: -9.603 flat angles C4'-P-C4' energy: -15.317 flat angles P-C4'-P energy: -3.517 tors. eta vs tors. theta energy: -7.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -74.466037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.466037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.466037 (E_RNA) where: Base-Base interactions energy: -26.360 where: short stacking energy: -17.062 Base-Backbone interact. energy: 1.154 local terms energy: -49.259828 where: bonds (distance) C4'-P energy: -14.065 bonds (distance) P-C4' energy: -15.949 flat angles C4'-P-C4' energy: -15.429 flat angles P-C4'-P energy: -9.539 tors. eta vs tors. theta energy: 5.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -80.861731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.861731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.861731 (E_RNA) where: Base-Base interactions energy: -28.421 where: short stacking energy: -28.421 Base-Backbone interact. energy: 0.815 local terms energy: -53.255790 where: bonds (distance) C4'-P energy: -13.188 bonds (distance) P-C4' energy: -17.316 flat angles C4'-P-C4' energy: -11.770 flat angles P-C4'-P energy: -2.917 tors. eta vs tors. theta energy: -8.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -182.492116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.492116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.492116 (E_RNA) where: Base-Base interactions energy: -116.808 where: short stacking energy: -55.162 Base-Backbone interact. energy: -0.235 local terms energy: -65.448975 where: bonds (distance) C4'-P energy: -13.544 bonds (distance) P-C4' energy: -9.639 flat angles C4'-P-C4' energy: -16.016 flat angles P-C4'-P energy: -10.136 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: 2, replica: 2 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -186.592185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.592185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.592185 (E_RNA) where: Base-Base interactions energy: -124.988 where: short stacking energy: -52.782 Base-Backbone interact. energy: -0.224 local terms energy: -61.380813 where: bonds (distance) C4'-P energy: -12.062 bonds (distance) P-C4' energy: -12.529 flat angles C4'-P-C4' energy: -16.531 flat angles P-C4'-P energy: -10.678 tors. eta vs tors. theta energy: -9.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -180.746206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.746206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.746206 (E_RNA) where: Base-Base interactions energy: -111.399 where: short stacking energy: -64.015 Base-Backbone interact. energy: -0.002 local terms energy: -69.345583 where: bonds (distance) C4'-P energy: -14.968 bonds (distance) P-C4' energy: -11.365 flat angles C4'-P-C4' energy: -15.539 flat angles P-C4'-P energy: -11.266 tors. eta vs tors. theta energy: -16.208 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: 7 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -126.092499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.092499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.092499 (E_RNA) where: Base-Base interactions energy: -66.169 where: short stacking energy: -46.687 Base-Backbone interact. energy: 0.054 local terms energy: -59.977394 where: bonds (distance) C4'-P energy: -16.678 bonds (distance) P-C4' energy: -15.709 flat angles C4'-P-C4' energy: -11.894 flat angles P-C4'-P energy: -3.779 tors. eta vs tors. theta energy: -11.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -123.443297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.443297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.443297 (E_RNA) where: Base-Base interactions energy: -68.704 where: short stacking energy: -39.461 Base-Backbone interact. energy: -0.184 local terms energy: -54.554617 where: bonds (distance) C4'-P energy: -15.199 bonds (distance) P-C4' energy: -16.432 flat angles C4'-P-C4' energy: -8.965 flat angles P-C4'-P energy: -8.864 tors. eta vs tors. theta energy: -5.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -88.465235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.465235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.465235 (E_RNA) where: Base-Base interactions energy: -34.299 where: short stacking energy: -34.299 Base-Backbone interact. energy: -0.232 local terms energy: -53.934008 where: bonds (distance) C4'-P energy: -17.335 bonds (distance) P-C4' energy: -17.907 flat angles C4'-P-C4' energy: -10.247 flat angles P-C4'-P energy: -3.260 tors. eta vs tors. theta energy: -5.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -82.887088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.887088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.887088 (E_RNA) where: Base-Base interactions energy: -33.639 where: short stacking energy: -29.584 Base-Backbone interact. energy: 0.250 local terms energy: -49.498155 where: bonds (distance) C4'-P energy: -12.791 bonds (distance) P-C4' energy: -16.747 flat angles C4'-P-C4' energy: -13.765 flat angles P-C4'-P energy: -6.926 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: 8, replica: 4 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -78.989399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.989399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.989399 (E_RNA) where: Base-Base interactions energy: -22.931 where: short stacking energy: -22.790 Base-Backbone interact. energy: -0.492 local terms energy: -55.565917 where: bonds (distance) C4'-P energy: -14.682 bonds (distance) P-C4' energy: -14.759 flat angles C4'-P-C4' energy: -12.137 flat angles P-C4'-P energy: -6.057 tors. eta vs tors. theta energy: -7.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -81.547017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.547017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.547017 (E_RNA) where: Base-Base interactions energy: -33.823 where: short stacking energy: -29.074 Base-Backbone interact. energy: -0.310 local terms energy: -47.413591 where: bonds (distance) C4'-P energy: -16.351 bonds (distance) P-C4' energy: -10.034 flat angles C4'-P-C4' energy: -9.535 flat angles P-C4'-P energy: -11.581 tors. eta vs tors. theta energy: 0.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -67.027732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -67.027732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -67.027732 (E_RNA) where: Base-Base interactions energy: -23.912 where: short stacking energy: -22.604 Base-Backbone interact. energy: -0.123 local terms energy: -42.993389 where: bonds (distance) C4'-P energy: -14.124 bonds (distance) P-C4' energy: -12.521 flat angles C4'-P-C4' energy: -14.111 flat angles P-C4'-P energy: -3.136 tors. eta vs tors. theta energy: 0.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -181.734970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.734970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.734970 (E_RNA) where: Base-Base interactions energy: -109.247 where: short stacking energy: -59.552 Base-Backbone interact. energy: -0.319 local terms energy: -72.168907 where: bonds (distance) C4'-P energy: -13.991 bonds (distance) P-C4' energy: -18.141 flat angles C4'-P-C4' energy: -16.583 flat angles P-C4'-P energy: -9.021 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: 2, replica: 2 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -190.238521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.238521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.238521 (E_RNA) where: Base-Base interactions energy: -121.019 where: short stacking energy: -53.427 Base-Backbone interact. energy: -0.171 local terms energy: -69.048173 where: bonds (distance) C4'-P energy: -15.368 bonds (distance) P-C4' energy: -10.137 flat angles C4'-P-C4' energy: -17.006 flat angles P-C4'-P energy: -14.488 tors. eta vs tors. theta energy: -12.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -190.948513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.948513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.948513 (E_RNA) where: Base-Base interactions energy: -114.579 where: short stacking energy: -58.320 Base-Backbone interact. energy: -0.119 local terms energy: -76.250122 where: bonds (distance) C4'-P energy: -14.340 bonds (distance) P-C4' energy: -15.875 flat angles C4'-P-C4' energy: -17.025 flat angles P-C4'-P energy: -12.556 tors. eta vs tors. theta energy: -16.455 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: 7 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -102.036463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.036463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.036463 (E_RNA) where: Base-Base interactions energy: -34.951 where: short stacking energy: -25.927 Base-Backbone interact. energy: -0.329 local terms energy: -66.756765 where: bonds (distance) C4'-P energy: -15.207 bonds (distance) P-C4' energy: -16.731 flat angles C4'-P-C4' energy: -15.259 flat angles P-C4'-P energy: -11.831 tors. eta vs tors. theta energy: -7.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -109.945930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.945930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.945930 (E_RNA) where: Base-Base interactions energy: -58.326 where: short stacking energy: -37.738 Base-Backbone interact. energy: -1.569 local terms energy: -50.051601 where: bonds (distance) C4'-P energy: -10.568 bonds (distance) P-C4' energy: -15.191 flat angles C4'-P-C4' energy: -9.512 flat angles P-C4'-P energy: -9.525 tors. eta vs tors. theta energy: -5.256 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: 6 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -109.877102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.877102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.877102 (E_RNA) where: Base-Base interactions energy: -47.847 where: short stacking energy: -36.413 Base-Backbone interact. energy: -0.087 local terms energy: -61.942750 where: bonds (distance) C4'-P energy: -15.531 bonds (distance) P-C4' energy: -16.291 flat angles C4'-P-C4' energy: -12.026 flat angles P-C4'-P energy: -11.857 tors. eta vs tors. theta energy: -6.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -82.605289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.605289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.605289 (E_RNA) where: Base-Base interactions energy: -41.419 where: short stacking energy: -30.128 Base-Backbone interact. energy: -0.290 local terms energy: -40.896273 where: bonds (distance) C4'-P energy: -12.766 bonds (distance) P-C4' energy: -12.804 flat angles C4'-P-C4' energy: -8.473 flat angles P-C4'-P energy: -6.520 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: 8, replica: 4 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -86.512714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.512714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.512714 (E_RNA) where: Base-Base interactions energy: -38.452 where: short stacking energy: -26.125 Base-Backbone interact. energy: -1.002 local terms energy: -47.058669 where: bonds (distance) C4'-P energy: -15.630 bonds (distance) P-C4' energy: -15.101 flat angles C4'-P-C4' energy: -11.221 flat angles P-C4'-P energy: -6.246 tors. eta vs tors. theta energy: 1.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -82.646915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.646915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.646915 (E_RNA) where: Base-Base interactions energy: -41.592 where: short stacking energy: -16.867 Base-Backbone interact. energy: -0.180 local terms energy: -40.874339 where: bonds (distance) C4'-P energy: -12.222 bonds (distance) P-C4' energy: -14.796 flat angles C4'-P-C4' energy: -10.302 flat angles P-C4'-P energy: -4.991 tors. eta vs tors. theta energy: 1.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -81.242278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.242278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.242278 (E_RNA) where: Base-Base interactions energy: -31.249 where: short stacking energy: -31.249 Base-Backbone interact. energy: -0.092 local terms energy: -49.901289 where: bonds (distance) C4'-P energy: -12.144 bonds (distance) P-C4' energy: -10.185 flat angles C4'-P-C4' energy: -13.167 flat angles P-C4'-P energy: -9.978 tors. eta vs tors. theta energy: -4.427 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: 3 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -166.279770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.279770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.279770 (E_RNA) where: Base-Base interactions energy: -102.451 where: short stacking energy: -50.563 Base-Backbone interact. energy: 0.411 local terms energy: -64.240048 where: bonds (distance) C4'-P energy: -15.725 bonds (distance) P-C4' energy: -16.578 flat angles C4'-P-C4' energy: -8.056 flat angles P-C4'-P energy: -11.695 tors. eta vs tors. theta energy: -12.185 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: 1 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -184.338789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.338789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.338789 (E_RNA) where: Base-Base interactions energy: -107.497 where: short stacking energy: -70.088 Base-Backbone interact. energy: -0.033 local terms energy: -76.808794 where: bonds (distance) C4'-P energy: -15.267 bonds (distance) P-C4' energy: -16.085 flat angles C4'-P-C4' energy: -16.688 flat angles P-C4'-P energy: -11.748 tors. eta vs tors. theta energy: -17.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -165.110356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.110356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.110356 (E_RNA) where: Base-Base interactions energy: -102.293 where: short stacking energy: -52.895 Base-Backbone interact. energy: 1.338 local terms energy: -64.156018 where: bonds (distance) C4'-P energy: -11.303 bonds (distance) P-C4' energy: -16.712 flat angles C4'-P-C4' energy: -13.546 flat angles P-C4'-P energy: -9.574 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: 4, replica: 10 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -122.987287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.987287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.987287 (E_RNA) where: Base-Base interactions energy: -58.775 where: short stacking energy: -54.394 Base-Backbone interact. energy: -0.060 local terms energy: -64.152450 where: bonds (distance) C4'-P energy: -13.485 bonds (distance) P-C4' energy: -15.388 flat angles C4'-P-C4' energy: -13.063 flat angles P-C4'-P energy: -6.347 tors. eta vs tors. theta energy: -15.870 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: 7 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -110.823373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.823373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.823373 (E_RNA) where: Base-Base interactions energy: -52.466 where: short stacking energy: -45.697 Base-Backbone interact. energy: -0.006 local terms energy: -58.350851 where: bonds (distance) C4'-P energy: -5.621 bonds (distance) P-C4' energy: -11.703 flat angles C4'-P-C4' energy: -17.219 flat angles P-C4'-P energy: -10.104 tors. eta vs tors. theta energy: -13.703 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: 6, replica: 8 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -101.362037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.362037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.362037 (E_RNA) where: Base-Base interactions energy: -47.286 where: short stacking energy: -33.146 Base-Backbone interact. energy: -0.461 local terms energy: -53.614145 where: bonds (distance) C4'-P energy: -14.654 bonds (distance) P-C4' energy: -12.333 flat angles C4'-P-C4' energy: -11.662 flat angles P-C4'-P energy: -8.998 tors. eta vs tors. theta energy: -5.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -92.053429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.053429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.053429 (E_RNA) where: Base-Base interactions energy: -30.044 where: short stacking energy: -28.915 Base-Backbone interact. energy: -0.100 local terms energy: -61.910098 where: bonds (distance) C4'-P energy: -12.942 bonds (distance) P-C4' energy: -15.449 flat angles C4'-P-C4' energy: -15.249 flat angles P-C4'-P energy: -10.796 tors. eta vs tors. theta energy: -7.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -88.063989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.063989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.063989 (E_RNA) where: Base-Base interactions energy: -38.334 where: short stacking energy: -28.371 Base-Backbone interact. energy: -1.023 local terms energy: -48.706859 where: bonds (distance) C4'-P energy: -14.517 bonds (distance) P-C4' energy: -8.899 flat angles C4'-P-C4' energy: -9.924 flat angles P-C4'-P energy: -7.947 tors. eta vs tors. theta energy: -7.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -103.366645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.366645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.366645 (E_RNA) where: Base-Base interactions energy: -42.562 where: short stacking energy: -27.984 Base-Backbone interact. energy: -0.053 local terms energy: -60.751628 where: bonds (distance) C4'-P energy: -16.227 bonds (distance) P-C4' energy: -10.003 flat angles C4'-P-C4' energy: -14.291 flat angles P-C4'-P energy: -12.746 tors. eta vs tors. theta energy: -7.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -87.035984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.035984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.035984 (E_RNA) where: Base-Base interactions energy: -30.618 where: short stacking energy: -30.618 Base-Backbone interact. energy: -0.043 local terms energy: -56.375465 where: bonds (distance) C4'-P energy: -11.565 bonds (distance) P-C4' energy: -15.938 flat angles C4'-P-C4' energy: -10.356 flat angles P-C4'-P energy: -13.979 tors. eta vs tors. theta energy: -4.537 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: 24 Temperature: 0.900000 Total energy: -189.233012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.233012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.233012 (E_RNA) where: Base-Base interactions energy: -113.589 where: short stacking energy: -67.774 Base-Backbone interact. energy: -0.018 local terms energy: -75.626512 where: bonds (distance) C4'-P energy: -12.890 bonds (distance) P-C4' energy: -16.164 flat angles C4'-P-C4' energy: -14.598 flat angles P-C4'-P energy: -11.340 tors. eta vs tors. theta energy: -20.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -167.072541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.072541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.072541 (E_RNA) where: Base-Base interactions energy: -92.632 where: short stacking energy: -49.129 Base-Backbone interact. energy: -0.265 local terms energy: -74.175435 where: bonds (distance) C4'-P energy: -14.011 bonds (distance) P-C4' energy: -17.706 flat angles C4'-P-C4' energy: -16.131 flat angles P-C4'-P energy: -10.132 tors. eta vs tors. theta energy: -16.196 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: 3, replica: 10 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -119.576220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.576220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.576220 (E_RNA) where: Base-Base interactions energy: -54.773 where: short stacking energy: -46.674 Base-Backbone interact. energy: 0.281 local terms energy: -65.083909 where: bonds (distance) C4'-P energy: -15.499 bonds (distance) P-C4' energy: -18.616 flat angles C4'-P-C4' energy: -13.391 flat angles P-C4'-P energy: -9.726 tors. eta vs tors. theta energy: -7.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -151.674420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.674420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.674420 (E_RNA) where: Base-Base interactions energy: -78.705 where: short stacking energy: -49.114 Base-Backbone interact. energy: -0.128 local terms energy: -72.841524 where: bonds (distance) C4'-P energy: -11.394 bonds (distance) P-C4' energy: -18.408 flat angles C4'-P-C4' energy: -17.278 flat angles P-C4'-P energy: -12.332 tors. eta vs tors. theta energy: -13.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -104.021032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.021032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.021032 (E_RNA) where: Base-Base interactions energy: -43.247 where: short stacking energy: -35.940 Base-Backbone interact. energy: -0.035 local terms energy: -60.739072 where: bonds (distance) C4'-P energy: -15.121 bonds (distance) P-C4' energy: -14.427 flat angles C4'-P-C4' energy: -15.729 flat angles P-C4'-P energy: -9.151 tors. eta vs tors. theta energy: -6.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -89.864474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.864474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.864474 (E_RNA) where: Base-Base interactions energy: -38.503 where: short stacking energy: -25.272 Base-Backbone interact. energy: -0.364 local terms energy: -50.997704 where: bonds (distance) C4'-P energy: -13.261 bonds (distance) P-C4' energy: -15.375 flat angles C4'-P-C4' energy: -14.236 flat angles P-C4'-P energy: -6.896 tors. eta vs tors. theta energy: -1.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -113.942726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.942726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.942726 (E_RNA) where: Base-Base interactions energy: -51.600 where: short stacking energy: -44.363 Base-Backbone interact. energy: -0.220 local terms energy: -62.122815 where: bonds (distance) C4'-P energy: -15.828 bonds (distance) P-C4' energy: -16.954 flat angles C4'-P-C4' energy: -11.648 flat angles P-C4'-P energy: -8.996 tors. eta vs tors. theta energy: -8.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -94.160422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.160422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.160422 (E_RNA) where: Base-Base interactions energy: -40.542 where: short stacking energy: -33.530 Base-Backbone interact. energy: 0.297 local terms energy: -53.914765 where: bonds (distance) C4'-P energy: -14.922 bonds (distance) P-C4' energy: -10.842 flat angles C4'-P-C4' energy: -11.606 flat angles P-C4'-P energy: -8.753 tors. eta vs tors. theta energy: -7.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -77.458968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.458968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.458968 (E_RNA) where: Base-Base interactions energy: -32.624 where: short stacking energy: -32.624 Base-Backbone interact. energy: 0.581 local terms energy: -45.416588 where: bonds (distance) C4'-P energy: -7.334 bonds (distance) P-C4' energy: -10.764 flat angles C4'-P-C4' energy: -13.853 flat angles P-C4'-P energy: -9.112 tors. eta vs tors. theta energy: -4.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -88.246694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.246694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.246694 (E_RNA) where: Base-Base interactions energy: -39.572 where: short stacking energy: -39.572 Base-Backbone interact. energy: -0.112 local terms energy: -48.562978 where: bonds (distance) C4'-P energy: -12.381 bonds (distance) P-C4' energy: -14.387 flat angles C4'-P-C4' energy: -9.769 flat angles P-C4'-P energy: -6.939 tors. eta vs tors. theta energy: -5.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -200.941241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.941241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.941241 (E_RNA) where: Base-Base interactions energy: -117.848 where: short stacking energy: -70.755 Base-Backbone interact. energy: -0.566 local terms energy: -82.527883 where: bonds (distance) C4'-P energy: -17.043 bonds (distance) P-C4' energy: -17.982 flat angles C4'-P-C4' energy: -15.091 flat angles P-C4'-P energy: -13.089 tors. eta vs tors. theta energy: -19.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -170.027019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.027019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.027019 (E_RNA) where: Base-Base interactions energy: -98.087 where: short stacking energy: -51.026 Base-Backbone interact. energy: -0.911 local terms energy: -71.029620 where: bonds (distance) C4'-P energy: -13.019 bonds (distance) P-C4' energy: -14.943 flat angles C4'-P-C4' energy: -16.328 flat angles P-C4'-P energy: -13.498 tors. eta vs tors. theta energy: -13.242 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: 10 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -108.036931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.036931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.036931 (E_RNA) where: Base-Base interactions energy: -45.667 where: short stacking energy: -45.667 Base-Backbone interact. energy: -0.003 local terms energy: -62.366863 where: bonds (distance) C4'-P energy: -10.845 bonds (distance) P-C4' energy: -14.350 flat angles C4'-P-C4' energy: -13.736 flat angles P-C4'-P energy: -11.346 tors. eta vs tors. theta energy: -12.090 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: 2 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -135.313448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.313448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.313448 (E_RNA) where: Base-Base interactions energy: -70.573 where: short stacking energy: -40.418 Base-Backbone interact. energy: -0.063 local terms energy: -64.677359 where: bonds (distance) C4'-P energy: -16.579 bonds (distance) P-C4' energy: -13.823 flat angles C4'-P-C4' energy: -16.293 flat angles P-C4'-P energy: -6.184 tors. eta vs tors. theta energy: -11.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -94.444020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.444020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.444020 (E_RNA) where: Base-Base interactions energy: -38.633 where: short stacking energy: -28.944 Base-Backbone interact. energy: -0.238 local terms energy: -55.572559 where: bonds (distance) C4'-P energy: -9.459 bonds (distance) P-C4' energy: -16.787 flat angles C4'-P-C4' energy: -14.708 flat angles P-C4'-P energy: -10.405 tors. eta vs tors. theta energy: -4.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -115.188224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.188224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.188224 (E_RNA) where: Base-Base interactions energy: -56.329 where: short stacking energy: -35.993 Base-Backbone interact. energy: 0.047 local terms energy: -58.906077 where: bonds (distance) C4'-P energy: -12.943 bonds (distance) P-C4' energy: -15.529 flat angles C4'-P-C4' energy: -14.990 flat angles P-C4'-P energy: -6.363 tors. eta vs tors. theta energy: -9.081 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: 8 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -93.227298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.227298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.227298 (E_RNA) where: Base-Base interactions energy: -38.729 where: short stacking energy: -23.604 Base-Backbone interact. energy: -0.488 local terms energy: -54.010766 where: bonds (distance) C4'-P energy: -15.659 bonds (distance) P-C4' energy: -14.108 flat angles C4'-P-C4' energy: -12.153 flat angles P-C4'-P energy: -8.834 tors. eta vs tors. theta energy: -3.257 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: 5 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -91.914802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.914802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.914802 (E_RNA) where: Base-Base interactions energy: -37.827 where: short stacking energy: -37.827 Base-Backbone interact. energy: -0.057 local terms energy: -54.030235 where: bonds (distance) C4'-P energy: -12.328 bonds (distance) P-C4' energy: -13.222 flat angles C4'-P-C4' energy: -11.280 flat angles P-C4'-P energy: -11.674 tors. eta vs tors. theta energy: -5.525 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: 25 Temperature: 1.300000 Total energy: -90.226668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.226668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.226668 (E_RNA) where: Base-Base interactions energy: -43.563 where: short stacking energy: -35.852 Base-Backbone interact. energy: -0.087 local terms energy: -46.576895 where: bonds (distance) C4'-P energy: -10.721 bonds (distance) P-C4' energy: -13.128 flat angles C4'-P-C4' energy: -8.296 flat angles P-C4'-P energy: -8.581 tors. eta vs tors. theta energy: -5.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -75.617083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.617083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.617083 (E_RNA) where: Base-Base interactions energy: -30.862 where: short stacking energy: -17.794 Base-Backbone interact. energy: -0.151 local terms energy: -44.603675 where: bonds (distance) C4'-P energy: -12.376 bonds (distance) P-C4' energy: -17.234 flat angles C4'-P-C4' energy: -10.256 flat angles P-C4'-P energy: -9.840 tors. eta vs tors. theta energy: 5.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -213.556724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.556724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.556724 (E_RNA) where: Base-Base interactions energy: -124.719 where: short stacking energy: -77.247 Base-Backbone interact. energy: -0.657 local terms energy: -88.180810 where: bonds (distance) C4'-P energy: -15.125 bonds (distance) P-C4' energy: -18.240 flat angles C4'-P-C4' energy: -18.207 flat angles P-C4'-P energy: -11.435 tors. eta vs tors. theta energy: -25.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -163.736466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.736466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.736466 (E_RNA) where: Base-Base interactions energy: -99.565 where: short stacking energy: -50.640 Base-Backbone interact. energy: -0.206 local terms energy: -63.965385 where: bonds (distance) C4'-P energy: -17.063 bonds (distance) P-C4' energy: -9.450 flat angles C4'-P-C4' energy: -15.610 flat angles P-C4'-P energy: -10.446 tors. eta vs tors. theta energy: -11.397 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: 26 Temperature: 1.000000 Total energy: -168.314319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.314319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.314319 (E_RNA) where: Base-Base interactions energy: -100.746 where: short stacking energy: -52.805 Base-Backbone interact. energy: -1.305 local terms energy: -66.263026 where: bonds (distance) C4'-P energy: -12.369 bonds (distance) P-C4' energy: -17.535 flat angles C4'-P-C4' energy: -11.751 flat angles P-C4'-P energy: -8.964 tors. eta vs tors. theta energy: -15.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -103.702350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.702350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.702350 (E_RNA) where: Base-Base interactions energy: -41.668 where: short stacking energy: -40.087 Base-Backbone interact. energy: -0.123 local terms energy: -61.911763 where: bonds (distance) C4'-P energy: -15.997 bonds (distance) P-C4' energy: -16.036 flat angles C4'-P-C4' energy: -13.800 flat angles P-C4'-P energy: -7.559 tors. eta vs tors. theta energy: -8.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -101.667365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.667365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.667365 (E_RNA) where: Base-Base interactions energy: -47.636 where: short stacking energy: -42.375 Base-Backbone interact. energy: -0.229 local terms energy: -53.802499 where: bonds (distance) C4'-P energy: -12.053 bonds (distance) P-C4' energy: -13.859 flat angles C4'-P-C4' energy: -16.877 flat angles P-C4'-P energy: -2.650 tors. eta vs tors. theta energy: -8.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -96.738845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.738845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.738845 (E_RNA) where: Base-Base interactions energy: -43.621 where: short stacking energy: -36.472 Base-Backbone interact. energy: -0.142 local terms energy: -52.976305 where: bonds (distance) C4'-P energy: -13.250 bonds (distance) P-C4' energy: -15.870 flat angles C4'-P-C4' energy: -13.932 flat angles P-C4'-P energy: -7.122 tors. eta vs tors. theta energy: -2.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -91.620674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.620674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.620674 (E_RNA) where: Base-Base interactions energy: -34.547 where: short stacking energy: -34.547 Base-Backbone interact. energy: -0.004 local terms energy: -57.069474 where: bonds (distance) C4'-P energy: -15.300 bonds (distance) P-C4' energy: -10.666 flat angles C4'-P-C4' energy: -14.999 flat angles P-C4'-P energy: -11.690 tors. eta vs tors. theta energy: -4.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -81.413944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.413944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.413944 (E_RNA) where: Base-Base interactions energy: -24.497 where: short stacking energy: -20.037 Base-Backbone interact. energy: -0.151 local terms energy: -56.765755 where: bonds (distance) C4'-P energy: -15.862 bonds (distance) P-C4' energy: -17.481 flat angles C4'-P-C4' energy: -15.873 flat angles P-C4'-P energy: -7.446 tors. eta vs tors. theta energy: -0.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -88.228758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.228758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.228758 (E_RNA) where: Base-Base interactions energy: -38.727 where: short stacking energy: -38.727 Base-Backbone interact. energy: -0.307 local terms energy: -49.194802 where: bonds (distance) C4'-P energy: -6.132 bonds (distance) P-C4' energy: -16.367 flat angles C4'-P-C4' energy: -11.139 flat angles P-C4'-P energy: -12.561 tors. eta vs tors. theta energy: -2.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -69.268032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -69.268032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -69.268032 (E_RNA) where: Base-Base interactions energy: -18.173 where: short stacking energy: -18.173 Base-Backbone interact. energy: 0.004 local terms energy: -51.099095 where: bonds (distance) C4'-P energy: -15.928 bonds (distance) P-C4' energy: -12.769 flat angles C4'-P-C4' energy: -9.890 flat angles P-C4'-P energy: -10.604 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: 1, replica: 1 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -201.356703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.356703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.356703 (E_RNA) where: Base-Base interactions energy: -123.068 where: short stacking energy: -72.504 Base-Backbone interact. energy: -0.003 local terms energy: -78.285790 where: bonds (distance) C4'-P energy: -16.384 bonds (distance) P-C4' energy: -14.420 flat angles C4'-P-C4' energy: -14.633 flat angles P-C4'-P energy: -12.709 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: 2, replica: 2 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -188.036399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.036399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.036399 (E_RNA) where: Base-Base interactions energy: -112.867 where: short stacking energy: -63.440 Base-Backbone interact. energy: -0.002 local terms energy: -75.167754 where: bonds (distance) C4'-P energy: -16.426 bonds (distance) P-C4' energy: -18.250 flat angles C4'-P-C4' energy: -11.911 flat angles P-C4'-P energy: -13.988 tors. eta vs tors. theta energy: -14.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -153.496281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.496281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.496281 (E_RNA) where: Base-Base interactions energy: -95.225 where: short stacking energy: -43.554 Base-Backbone interact. energy: -0.732 local terms energy: -57.539324 where: bonds (distance) C4'-P energy: -13.516 bonds (distance) P-C4' energy: -15.762 flat angles C4'-P-C4' energy: -16.758 flat angles P-C4'-P energy: -7.353 tors. eta vs tors. theta energy: -4.150 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: 7 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -104.002907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.002907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.002907 (E_RNA) where: Base-Base interactions energy: -43.075 where: short stacking energy: -41.918 Base-Backbone interact. energy: -0.007 local terms energy: -60.920889 where: bonds (distance) C4'-P energy: -13.750 bonds (distance) P-C4' energy: -14.116 flat angles C4'-P-C4' energy: -12.802 flat angles P-C4'-P energy: -8.629 tors. eta vs tors. theta energy: -11.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -105.053259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.053259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.053259 (E_RNA) where: Base-Base interactions energy: -42.008 where: short stacking energy: -41.917 Base-Backbone interact. energy: -0.003 local terms energy: -63.042511 where: bonds (distance) C4'-P energy: -12.169 bonds (distance) P-C4' energy: -15.089 flat angles C4'-P-C4' energy: -16.880 flat angles P-C4'-P energy: -9.559 tors. eta vs tors. theta energy: -9.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -122.197795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.197795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.197795 (E_RNA) where: Base-Base interactions energy: -69.242 where: short stacking energy: -36.925 Base-Backbone interact. energy: -0.475 local terms energy: -52.481386 where: bonds (distance) C4'-P energy: -13.667 bonds (distance) P-C4' energy: -15.508 flat angles C4'-P-C4' energy: -11.909 flat angles P-C4'-P energy: -7.843 tors. eta vs tors. theta energy: -3.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -96.878180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.878180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.878180 (E_RNA) where: Base-Base interactions energy: -50.642 where: short stacking energy: -47.628 Base-Backbone interact. energy: -0.151 local terms energy: -46.084812 where: bonds (distance) C4'-P energy: -7.255 bonds (distance) P-C4' energy: -11.644 flat angles C4'-P-C4' energy: -14.228 flat angles P-C4'-P energy: -8.552 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: 8, replica: 9 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -93.081691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.081691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.081691 (E_RNA) where: Base-Base interactions energy: -41.995 where: short stacking energy: -37.736 Base-Backbone interact. energy: -0.042 local terms energy: -51.044676 where: bonds (distance) C4'-P energy: -10.745 bonds (distance) P-C4' energy: -16.305 flat angles C4'-P-C4' energy: -12.688 flat angles P-C4'-P energy: -6.782 tors. eta vs tors. theta energy: -4.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -79.716368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.716368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.716368 (E_RNA) where: Base-Base interactions energy: -26.632 where: short stacking energy: -20.489 Base-Backbone interact. energy: -0.226 local terms energy: -52.858599 where: bonds (distance) C4'-P energy: -11.709 bonds (distance) P-C4' energy: -14.573 flat angles C4'-P-C4' energy: -17.091 flat angles P-C4'-P energy: -7.930 tors. eta vs tors. theta energy: -1.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -82.280931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.280931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.280931 (E_RNA) where: Base-Base interactions energy: -32.183 where: short stacking energy: -24.181 Base-Backbone interact. energy: -0.220 local terms energy: -49.877296 where: bonds (distance) C4'-P energy: -6.327 bonds (distance) P-C4' energy: -14.666 flat angles C4'-P-C4' energy: -13.338 flat angles P-C4'-P energy: -11.458 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: 1, replica: 2 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -194.502553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.502553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.502553 (E_RNA) where: Base-Base interactions energy: -112.102 where: short stacking energy: -63.811 Base-Backbone interact. energy: -0.003 local terms energy: -82.397284 where: bonds (distance) C4'-P energy: -15.381 bonds (distance) P-C4' energy: -17.237 flat angles C4'-P-C4' energy: -18.082 flat angles P-C4'-P energy: -11.789 tors. eta vs tors. theta energy: -19.908 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: 2, replica: 1 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -192.214435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.214435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.214435 (E_RNA) where: Base-Base interactions energy: -117.321 where: short stacking energy: -67.428 Base-Backbone interact. energy: -0.001 local terms energy: -74.892165 where: bonds (distance) C4'-P energy: -12.915 bonds (distance) P-C4' energy: -15.266 flat angles C4'-P-C4' energy: -16.423 flat angles P-C4'-P energy: -11.489 tors. eta vs tors. theta energy: -18.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -162.638515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.638515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.638515 (E_RNA) where: Base-Base interactions energy: -92.540 where: short stacking energy: -49.702 Base-Backbone interact. energy: -0.228 local terms energy: -69.869657 where: bonds (distance) C4'-P energy: -15.469 bonds (distance) P-C4' energy: -14.654 flat angles C4'-P-C4' energy: -14.620 flat angles P-C4'-P energy: -13.822 tors. eta vs tors. theta energy: -11.305 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: 7 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -109.771454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.771454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.771454 (E_RNA) where: Base-Base interactions energy: -53.780 where: short stacking energy: -42.483 Base-Backbone interact. energy: -0.587 local terms energy: -55.404376 where: bonds (distance) C4'-P energy: -11.796 bonds (distance) P-C4' energy: -10.661 flat angles C4'-P-C4' energy: -11.987 flat angles P-C4'-P energy: -10.576 tors. eta vs tors. theta energy: -10.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -111.513185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.513185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.513185 (E_RNA) where: Base-Base interactions energy: -53.521 where: short stacking energy: -29.818 Base-Backbone interact. energy: -0.553 local terms energy: -57.439905 where: bonds (distance) C4'-P energy: -15.969 bonds (distance) P-C4' energy: -16.657 flat angles C4'-P-C4' energy: -16.185 flat angles P-C4'-P energy: -7.316 tors. eta vs tors. theta energy: -1.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -106.619295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.619295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.619295 (E_RNA) where: Base-Base interactions energy: -57.178 where: short stacking energy: -30.590 Base-Backbone interact. energy: -0.153 local terms energy: -49.288444 where: bonds (distance) C4'-P energy: -12.778 bonds (distance) P-C4' energy: -10.727 flat angles C4'-P-C4' energy: -15.915 flat angles P-C4'-P energy: -8.394 tors. eta vs tors. theta energy: -1.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -98.418055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.418055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.418055 (E_RNA) where: Base-Base interactions energy: -44.843 where: short stacking energy: -38.402 Base-Backbone interact. energy: -0.274 local terms energy: -53.301079 where: bonds (distance) C4'-P energy: -10.264 bonds (distance) P-C4' energy: -13.504 flat angles C4'-P-C4' energy: -15.911 flat angles P-C4'-P energy: -8.580 tors. eta vs tors. theta energy: -5.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -87.540867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.540867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.540867 (E_RNA) where: Base-Base interactions energy: -47.132 where: short stacking energy: -31.563 Base-Backbone interact. energy: -0.191 local terms energy: -40.217626 where: bonds (distance) C4'-P energy: -8.386 bonds (distance) P-C4' energy: -13.528 flat angles C4'-P-C4' energy: -8.353 flat angles P-C4'-P energy: -6.836 tors. eta vs tors. theta energy: -3.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -77.038218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.038218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.038218 (E_RNA) where: Base-Base interactions energy: -25.459 where: short stacking energy: -25.459 Base-Backbone interact. energy: -0.408 local terms energy: -51.171078 where: bonds (distance) C4'-P energy: -15.899 bonds (distance) P-C4' energy: -13.155 flat angles C4'-P-C4' energy: -10.712 flat angles P-C4'-P energy: -9.690 tors. eta vs tors. theta energy: -1.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -77.517014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.517014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.517014 (E_RNA) where: Base-Base interactions energy: -25.287 where: short stacking energy: -25.287 Base-Backbone interact. energy: -0.005 local terms energy: -52.224861 where: bonds (distance) C4'-P energy: -12.918 bonds (distance) P-C4' energy: -11.408 flat angles C4'-P-C4' energy: -14.149 flat angles P-C4'-P energy: -9.363 tors. eta vs tors. theta energy: -4.387 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: 2 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -189.605003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.605003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.605003 (E_RNA) where: Base-Base interactions energy: -111.512 where: short stacking energy: -62.905 Base-Backbone interact. energy: -0.009 local terms energy: -78.084871 where: bonds (distance) C4'-P energy: -15.089 bonds (distance) P-C4' energy: -16.106 flat angles C4'-P-C4' energy: -16.046 flat angles P-C4'-P energy: -9.151 tors. eta vs tors. theta energy: -21.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -197.105319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.105319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.105319 (E_RNA) where: Base-Base interactions energy: -120.100 where: short stacking energy: -72.475 Base-Backbone interact. energy: -0.004 local terms energy: -77.001065 where: bonds (distance) C4'-P energy: -17.162 bonds (distance) P-C4' energy: -14.789 flat angles C4'-P-C4' energy: -15.681 flat angles P-C4'-P energy: -10.102 tors. eta vs tors. theta energy: -19.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -184.206962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.206962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.206962 (E_RNA) where: Base-Base interactions energy: -109.620 where: short stacking energy: -54.729 Base-Backbone interact. energy: -0.010 local terms energy: -74.576496 where: bonds (distance) C4'-P energy: -14.475 bonds (distance) P-C4' energy: -16.629 flat angles C4'-P-C4' energy: -18.236 flat angles P-C4'-P energy: -12.137 tors. eta vs tors. theta energy: -13.099 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: 7 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -131.775706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.775706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.775706 (E_RNA) where: Base-Base interactions energy: -66.386 where: short stacking energy: -43.359 Base-Backbone interact. energy: -1.799 local terms energy: -63.589835 where: bonds (distance) C4'-P energy: -12.545 bonds (distance) P-C4' energy: -15.811 flat angles C4'-P-C4' energy: -17.013 flat angles P-C4'-P energy: -6.790 tors. eta vs tors. theta energy: -11.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -99.543337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.543337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.543337 (E_RNA) where: Base-Base interactions energy: -43.676 where: short stacking energy: -41.175 Base-Backbone interact. energy: -0.085 local terms energy: -55.782636 where: bonds (distance) C4'-P energy: -9.404 bonds (distance) P-C4' energy: -16.209 flat angles C4'-P-C4' energy: -16.161 flat angles P-C4'-P energy: -9.304 tors. eta vs tors. theta energy: -4.705 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: 5 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -91.428162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.428162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.428162 (E_RNA) where: Base-Base interactions energy: -45.330 where: short stacking energy: -40.679 Base-Backbone interact. energy: -0.381 local terms energy: -45.716962 where: bonds (distance) C4'-P energy: -10.485 bonds (distance) P-C4' energy: -12.581 flat angles C4'-P-C4' energy: -11.026 flat angles P-C4'-P energy: -5.972 tors. eta vs tors. theta energy: -5.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -89.503048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.503048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.503048 (E_RNA) where: Base-Base interactions energy: -38.351 where: short stacking energy: -29.817 Base-Backbone interact. energy: -0.048 local terms energy: -51.104832 where: bonds (distance) C4'-P energy: -14.823 bonds (distance) P-C4' energy: -14.053 flat angles C4'-P-C4' energy: -6.025 flat angles P-C4'-P energy: -9.171 tors. eta vs tors. theta energy: -7.032 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: 8, replica: 9 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -87.556815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.556815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.556815 (E_RNA) where: Base-Base interactions energy: -38.382 where: short stacking energy: -30.231 Base-Backbone interact. energy: -0.110 local terms energy: -49.064805 where: bonds (distance) C4'-P energy: -9.622 bonds (distance) P-C4' energy: -12.800 flat angles C4'-P-C4' energy: -13.223 flat angles P-C4'-P energy: -10.386 tors. eta vs tors. theta energy: -3.033 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: 8 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -84.118385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.118385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.118385 (E_RNA) where: Base-Base interactions energy: -38.069 where: short stacking energy: -35.069 Base-Backbone interact. energy: -0.563 local terms energy: -45.486855 where: bonds (distance) C4'-P energy: -13.002 bonds (distance) P-C4' energy: -12.231 flat angles C4'-P-C4' energy: -14.375 flat angles P-C4'-P energy: -2.172 tors. eta vs tors. theta energy: -3.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -71.287812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.287812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.287812 (E_RNA) where: Base-Base interactions energy: -29.879 where: short stacking energy: -27.115 Base-Backbone interact. energy: 0.495 local terms energy: -41.903815 where: bonds (distance) C4'-P energy: -12.435 bonds (distance) P-C4' energy: -12.039 flat angles C4'-P-C4' energy: -10.760 flat angles P-C4'-P energy: -3.723 tors. eta vs tors. theta energy: -2.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -204.157153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.157153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.157153 (E_RNA) where: Base-Base interactions energy: -122.229 where: short stacking energy: -65.964 Base-Backbone interact. energy: -0.100 local terms energy: -81.827893 where: bonds (distance) C4'-P energy: -16.761 bonds (distance) P-C4' energy: -16.949 flat angles C4'-P-C4' energy: -15.240 flat angles P-C4'-P energy: -13.703 tors. eta vs tors. theta energy: -19.176 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: 2 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -197.122833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.122833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.122833 (E_RNA) where: Base-Base interactions energy: -118.031 where: short stacking energy: -66.870 Base-Backbone interact. energy: -0.201 local terms energy: -78.890789 where: bonds (distance) C4'-P energy: -12.982 bonds (distance) P-C4' energy: -15.727 flat angles C4'-P-C4' energy: -16.540 flat angles P-C4'-P energy: -12.491 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: 3, replica: 3 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -178.932701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.932701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.932701 (E_RNA) where: Base-Base interactions energy: -108.259 where: short stacking energy: -55.056 Base-Backbone interact. energy: -0.100 local terms energy: -70.572906 where: bonds (distance) C4'-P energy: -16.099 bonds (distance) P-C4' energy: -11.791 flat angles C4'-P-C4' energy: -16.057 flat angles P-C4'-P energy: -12.285 tors. eta vs tors. theta energy: -14.342 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: 7 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -113.595849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.595849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.595849 (E_RNA) where: Base-Base interactions energy: -52.134 where: short stacking energy: -47.053 Base-Backbone interact. energy: -0.138 local terms energy: -61.323159 where: bonds (distance) C4'-P energy: -13.423 bonds (distance) P-C4' energy: -9.682 flat angles C4'-P-C4' energy: -16.226 flat angles P-C4'-P energy: -11.147 tors. eta vs tors. theta energy: -10.845 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: 5 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -110.950335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.950335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.950335 (E_RNA) where: Base-Base interactions energy: -52.459 where: short stacking energy: -52.459 Base-Backbone interact. energy: -0.253 local terms energy: -58.237865 where: bonds (distance) C4'-P energy: -8.079 bonds (distance) P-C4' energy: -15.646 flat angles C4'-P-C4' energy: -14.085 flat angles P-C4'-P energy: -8.740 tors. eta vs tors. theta energy: -11.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -97.746569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.746569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.746569 (E_RNA) where: Base-Base interactions energy: -36.519 where: short stacking energy: -31.458 Base-Backbone interact. energy: -0.921 local terms energy: -60.306879 where: bonds (distance) C4'-P energy: -16.222 bonds (distance) P-C4' energy: -16.522 flat angles C4'-P-C4' energy: -13.936 flat angles P-C4'-P energy: -10.824 tors. eta vs tors. theta energy: -2.802 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: 10 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -92.142408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.142408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.142408 (E_RNA) where: Base-Base interactions energy: -33.616 where: short stacking energy: -33.616 Base-Backbone interact. energy: -0.168 local terms energy: -58.358768 where: bonds (distance) C4'-P energy: -12.653 bonds (distance) P-C4' energy: -12.302 flat angles C4'-P-C4' energy: -15.594 flat angles P-C4'-P energy: -12.731 tors. eta vs tors. theta energy: -5.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -80.876455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.876455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.876455 (E_RNA) where: Base-Base interactions energy: -23.132 where: short stacking energy: -19.797 Base-Backbone interact. energy: -0.760 local terms energy: -56.984401 where: bonds (distance) C4'-P energy: -12.543 bonds (distance) P-C4' energy: -15.324 flat angles C4'-P-C4' energy: -16.776 flat angles P-C4'-P energy: -9.216 tors. eta vs tors. theta energy: -3.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -93.783159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.783159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.783159 (E_RNA) where: Base-Base interactions energy: -37.415 where: short stacking energy: -23.592 Base-Backbone interact. energy: 0.958 local terms energy: -57.326485 where: bonds (distance) C4'-P energy: -14.012 bonds (distance) P-C4' energy: -18.236 flat angles C4'-P-C4' energy: -12.121 flat angles P-C4'-P energy: -10.627 tors. eta vs tors. theta energy: -2.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -69.517960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -69.517960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -69.517960 (E_RNA) where: Base-Base interactions energy: -18.421 where: short stacking energy: -18.421 Base-Backbone interact. energy: -0.103 local terms energy: -50.993144 where: bonds (distance) C4'-P energy: -15.208 bonds (distance) P-C4' energy: -15.927 flat angles C4'-P-C4' energy: -11.809 flat angles P-C4'-P energy: -5.626 tors. eta vs tors. theta energy: -2.423 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: 31 Temperature: 0.900000 Total energy: -201.050807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.050807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.050807 (E_RNA) where: Base-Base interactions energy: -123.634 where: short stacking energy: -74.828 Base-Backbone interact. energy: 0.171 local terms energy: -77.587822 where: bonds (distance) C4'-P energy: -15.912 bonds (distance) P-C4' energy: -14.487 flat angles C4'-P-C4' energy: -16.726 flat angles P-C4'-P energy: -7.616 tors. eta vs tors. theta energy: -22.847 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: 2 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -198.565075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.565075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.565075 (E_RNA) where: Base-Base interactions energy: -127.979 where: short stacking energy: -69.488 Base-Backbone interact. energy: -0.226 local terms energy: -70.360462 where: bonds (distance) C4'-P energy: -14.584 bonds (distance) P-C4' energy: -11.461 flat angles C4'-P-C4' energy: -15.314 flat angles P-C4'-P energy: -8.862 tors. eta vs tors. theta energy: -20.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -144.321001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.321001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.321001 (E_RNA) where: Base-Base interactions energy: -80.680 where: short stacking energy: -42.382 Base-Backbone interact. energy: -0.073 local terms energy: -63.568310 where: bonds (distance) C4'-P energy: -13.779 bonds (distance) P-C4' energy: -17.752 flat angles C4'-P-C4' energy: -13.265 flat angles P-C4'-P energy: -7.410 tors. eta vs tors. theta energy: -11.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -114.985671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.985671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.985671 (E_RNA) where: Base-Base interactions energy: -54.477 where: short stacking energy: -44.737 Base-Backbone interact. energy: -0.209 local terms energy: -60.300199 where: bonds (distance) C4'-P energy: -13.637 bonds (distance) P-C4' energy: -16.153 flat angles C4'-P-C4' energy: -13.474 flat angles P-C4'-P energy: -11.225 tors. eta vs tors. theta energy: -5.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -120.527773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.527773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.527773 (E_RNA) where: Base-Base interactions energy: -66.421 where: short stacking energy: -23.956 Base-Backbone interact. energy: -0.126 local terms energy: -53.980533 where: bonds (distance) C4'-P energy: -15.038 bonds (distance) P-C4' energy: -13.394 flat angles C4'-P-C4' energy: -14.489 flat angles P-C4'-P energy: -8.985 tors. eta vs tors. theta energy: -2.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -90.429537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.429537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.429537 (E_RNA) where: Base-Base interactions energy: -32.969 where: short stacking energy: -31.816 Base-Backbone interact. energy: -0.250 local terms energy: -57.209738 where: bonds (distance) C4'-P energy: -15.245 bonds (distance) P-C4' energy: -12.591 flat angles C4'-P-C4' energy: -13.971 flat angles P-C4'-P energy: -11.123 tors. eta vs tors. theta energy: -4.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -96.521757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.521757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.521757 (E_RNA) where: Base-Base interactions energy: -45.004 where: short stacking energy: -39.986 Base-Backbone interact. energy: -0.013 local terms energy: -51.505219 where: bonds (distance) C4'-P energy: -15.415 bonds (distance) P-C4' energy: -13.388 flat angles C4'-P-C4' energy: -8.967 flat angles P-C4'-P energy: -5.850 tors. eta vs tors. theta energy: -7.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -93.103859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.103859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.103859 (E_RNA) where: Base-Base interactions energy: -35.792 where: short stacking energy: -35.792 Base-Backbone interact. energy: -0.139 local terms energy: -57.172761 where: bonds (distance) C4'-P energy: -13.890 bonds (distance) P-C4' energy: -11.842 flat angles C4'-P-C4' energy: -16.386 flat angles P-C4'-P energy: -5.064 tors. eta vs tors. theta energy: -9.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -94.633783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.633783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.633783 (E_RNA) where: Base-Base interactions energy: -43.894 where: short stacking energy: -43.894 Base-Backbone interact. energy: -0.132 local terms energy: -50.607790 where: bonds (distance) C4'-P energy: -13.328 bonds (distance) P-C4' energy: -9.770 flat angles C4'-P-C4' energy: -14.547 flat angles P-C4'-P energy: -7.465 tors. eta vs tors. theta energy: -5.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -79.907426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.907426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.907426 (E_RNA) where: Base-Base interactions energy: -29.148 where: short stacking energy: -29.148 Base-Backbone interact. energy: -0.213 local terms energy: -50.547178 where: bonds (distance) C4'-P energy: -12.286 bonds (distance) P-C4' energy: -15.289 flat angles C4'-P-C4' energy: -13.625 flat angles P-C4'-P energy: -4.820 tors. eta vs tors. theta energy: -4.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -195.592247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.592247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.592247 (E_RNA) where: Base-Base interactions energy: -122.762 where: short stacking energy: -61.008 Base-Backbone interact. energy: -0.122 local terms energy: -72.708639 where: bonds (distance) C4'-P energy: -14.230 bonds (distance) P-C4' energy: -15.065 flat angles C4'-P-C4' energy: -16.151 flat angles P-C4'-P energy: -9.071 tors. eta vs tors. theta energy: -18.192 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: 1 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -205.170891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.170891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.170891 (E_RNA) where: Base-Base interactions energy: -128.338 where: short stacking energy: -72.566 Base-Backbone interact. energy: -0.049 local terms energy: -76.784615 where: bonds (distance) C4'-P energy: -16.098 bonds (distance) P-C4' energy: -14.768 flat angles C4'-P-C4' energy: -16.712 flat angles P-C4'-P energy: -12.437 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: 3, replica: 3 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -160.999850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.999850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.999850 (E_RNA) where: Base-Base interactions energy: -90.303 where: short stacking energy: -47.102 Base-Backbone interact. energy: -0.173 local terms energy: -70.523448 where: bonds (distance) C4'-P energy: -15.661 bonds (distance) P-C4' energy: -16.188 flat angles C4'-P-C4' energy: -13.355 flat angles P-C4'-P energy: -9.600 tors. eta vs tors. theta energy: -15.721 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: 7 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -115.330756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.330756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.330756 (E_RNA) where: Base-Base interactions energy: -56.363 where: short stacking energy: -41.159 Base-Backbone interact. energy: -0.464 local terms energy: -58.503507 where: bonds (distance) C4'-P energy: -11.974 bonds (distance) P-C4' energy: -12.559 flat angles C4'-P-C4' energy: -13.552 flat angles P-C4'-P energy: -9.940 tors. eta vs tors. theta energy: -10.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -99.106669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.106669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.106669 (E_RNA) where: Base-Base interactions energy: -39.306 where: short stacking energy: -32.137 Base-Backbone interact. energy: -0.003 local terms energy: -59.796764 where: bonds (distance) C4'-P energy: -14.114 bonds (distance) P-C4' energy: -15.709 flat angles C4'-P-C4' energy: -15.356 flat angles P-C4'-P energy: -4.969 tors. eta vs tors. theta energy: -9.649 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: 6, replica: 5 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -127.647484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.647484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.647484 (E_RNA) where: Base-Base interactions energy: -68.350 where: short stacking energy: -43.559 Base-Backbone interact. energy: -0.023 local terms energy: -59.274383 where: bonds (distance) C4'-P energy: -12.782 bonds (distance) P-C4' energy: -12.489 flat angles C4'-P-C4' energy: -16.823 flat angles P-C4'-P energy: -10.829 tors. eta vs tors. theta energy: -6.353 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: 4 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -91.060247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.060247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.060247 (E_RNA) where: Base-Base interactions energy: -37.120 where: short stacking energy: -34.862 Base-Backbone interact. energy: -0.313 local terms energy: -53.627114 where: bonds (distance) C4'-P energy: -13.135 bonds (distance) P-C4' energy: -13.617 flat angles C4'-P-C4' energy: -15.068 flat angles P-C4'-P energy: -4.501 tors. eta vs tors. theta energy: -7.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -88.290189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.290189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.290189 (E_RNA) where: Base-Base interactions energy: -34.779 where: short stacking energy: -32.879 Base-Backbone interact. energy: -0.064 local terms energy: -53.447633 where: bonds (distance) C4'-P energy: -15.375 bonds (distance) P-C4' energy: -15.150 flat angles C4'-P-C4' energy: -8.685 flat angles P-C4'-P energy: -7.463 tors. eta vs tors. theta energy: -6.775 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: 8 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -76.994246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.994246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.994246 (E_RNA) where: Base-Base interactions energy: -29.631 where: short stacking energy: -17.659 Base-Backbone interact. energy: -0.139 local terms energy: -47.224368 where: bonds (distance) C4'-P energy: -11.738 bonds (distance) P-C4' energy: -16.646 flat angles C4'-P-C4' energy: -13.253 flat angles P-C4'-P energy: -7.898 tors. eta vs tors. theta energy: 2.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -75.352989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.352989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.352989 (E_RNA) where: Base-Base interactions energy: -36.843 where: short stacking energy: -23.524 Base-Backbone interact. energy: -0.205 local terms energy: -38.304400 where: bonds (distance) C4'-P energy: -13.133 bonds (distance) P-C4' energy: -13.212 flat angles C4'-P-C4' energy: -9.987 flat angles P-C4'-P energy: -1.821 tors. eta vs tors. theta energy: -0.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -197.586292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.586292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.586292 (E_RNA) where: Base-Base interactions energy: -122.556 where: short stacking energy: -63.948 Base-Backbone interact. energy: -0.256 local terms energy: -74.773739 where: bonds (distance) C4'-P energy: -14.394 bonds (distance) P-C4' energy: -17.626 flat angles C4'-P-C4' energy: -17.921 flat angles P-C4'-P energy: -8.128 tors. eta vs tors. theta energy: -16.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -198.793935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.793935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.793935 (E_RNA) where: Base-Base interactions energy: -122.931 where: short stacking energy: -69.854 Base-Backbone interact. energy: -0.580 local terms energy: -75.283333 where: bonds (distance) C4'-P energy: -14.495 bonds (distance) P-C4' energy: -14.869 flat angles C4'-P-C4' energy: -14.594 flat angles P-C4'-P energy: -12.587 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: 3, replica: 3 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -143.262691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.262691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.262691 (E_RNA) where: Base-Base interactions energy: -85.371 where: short stacking energy: -43.885 Base-Backbone interact. energy: -0.190 local terms energy: -57.701906 where: bonds (distance) C4'-P energy: -14.695 bonds (distance) P-C4' energy: -12.455 flat angles C4'-P-C4' energy: -11.208 flat angles P-C4'-P energy: -10.961 tors. eta vs tors. theta energy: -8.382 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: 4, replica: 7 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -117.820584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.820584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.820584 (E_RNA) where: Base-Base interactions energy: -55.784 where: short stacking energy: -44.720 Base-Backbone interact. energy: -0.020 local terms energy: -62.017089 where: bonds (distance) C4'-P energy: -13.444 bonds (distance) P-C4' energy: -12.463 flat angles C4'-P-C4' energy: -17.299 flat angles P-C4'-P energy: -10.069 tors. eta vs tors. theta energy: -8.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -103.895044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.895044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.895044 (E_RNA) where: Base-Base interactions energy: -43.122 where: short stacking energy: -42.549 Base-Backbone interact. energy: -0.118 local terms energy: -60.655415 where: bonds (distance) C4'-P energy: -12.129 bonds (distance) P-C4' energy: -13.772 flat angles C4'-P-C4' energy: -14.291 flat angles P-C4'-P energy: -9.991 tors. eta vs tors. theta energy: -10.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -105.873227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.873227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.873227 (E_RNA) where: Base-Base interactions energy: -48.251 where: short stacking energy: -46.775 Base-Backbone interact. energy: -0.135 local terms energy: -57.487559 where: bonds (distance) C4'-P energy: -15.029 bonds (distance) P-C4' energy: -9.618 flat angles C4'-P-C4' energy: -17.143 flat angles P-C4'-P energy: -9.216 tors. eta vs tors. theta energy: -6.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -93.947132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.947132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.947132 (E_RNA) where: Base-Base interactions energy: -43.172 where: short stacking energy: -40.303 Base-Backbone interact. energy: -0.258 local terms energy: -50.516775 where: bonds (distance) C4'-P energy: -6.266 bonds (distance) P-C4' energy: -18.394 flat angles C4'-P-C4' energy: -10.787 flat angles P-C4'-P energy: -6.783 tors. eta vs tors. theta energy: -8.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -87.804354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.804354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.804354 (E_RNA) where: Base-Base interactions energy: -31.311 where: short stacking energy: -20.014 Base-Backbone interact. energy: -0.141 local terms energy: -56.353140 where: bonds (distance) C4'-P energy: -13.287 bonds (distance) P-C4' energy: -15.280 flat angles C4'-P-C4' energy: -13.097 flat angles P-C4'-P energy: -4.285 tors. eta vs tors. theta energy: -10.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -91.221738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.221738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.221738 (E_RNA) where: Base-Base interactions energy: -34.558 where: short stacking energy: -29.534 Base-Backbone interact. energy: -0.018 local terms energy: -56.645297 where: bonds (distance) C4'-P energy: -15.486 bonds (distance) P-C4' energy: -8.943 flat angles C4'-P-C4' energy: -14.370 flat angles P-C4'-P energy: -10.540 tors. eta vs tors. theta energy: -7.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -74.339840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.339840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.339840 (E_RNA) where: Base-Base interactions energy: -29.276 where: short stacking energy: -29.276 Base-Backbone interact. energy: -0.032 local terms energy: -45.031872 where: bonds (distance) C4'-P energy: -10.872 bonds (distance) P-C4' energy: -10.422 flat angles C4'-P-C4' energy: -9.508 flat angles P-C4'-P energy: -10.336 tors. eta vs tors. theta energy: -3.893 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: 1 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -193.340916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.340916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.340916 (E_RNA) where: Base-Base interactions energy: -119.195 where: short stacking energy: -63.950 Base-Backbone interact. energy: 0.864 local terms energy: -75.009351 where: bonds (distance) C4'-P energy: -15.182 bonds (distance) P-C4' energy: -16.572 flat angles C4'-P-C4' energy: -14.850 flat angles P-C4'-P energy: -12.773 tors. eta vs tors. theta energy: -15.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -187.978110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.978110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.978110 (E_RNA) where: Base-Base interactions energy: -113.868 where: short stacking energy: -60.300 Base-Backbone interact. energy: -1.240 local terms energy: -72.870555 where: bonds (distance) C4'-P energy: -14.186 bonds (distance) P-C4' energy: -14.756 flat angles C4'-P-C4' energy: -15.581 flat angles P-C4'-P energy: -11.461 tors. eta vs tors. theta energy: -16.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -138.786062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.786062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.786062 (E_RNA) where: Base-Base interactions energy: -74.158 where: short stacking energy: -57.637 Base-Backbone interact. energy: -0.334 local terms energy: -64.294043 where: bonds (distance) C4'-P energy: -11.548 bonds (distance) P-C4' energy: -12.561 flat angles C4'-P-C4' energy: -15.775 flat angles P-C4'-P energy: -11.144 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: 4, replica: 7 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -129.985160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.985160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.985160 (E_RNA) where: Base-Base interactions energy: -63.568 where: short stacking energy: -44.220 Base-Backbone interact. energy: 0.399 local terms energy: -66.816101 where: bonds (distance) C4'-P energy: -13.792 bonds (distance) P-C4' energy: -13.185 flat angles C4'-P-C4' energy: -16.283 flat angles P-C4'-P energy: -12.635 tors. eta vs tors. theta energy: -10.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -111.356609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.356609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.356609 (E_RNA) where: Base-Base interactions energy: -51.841 where: short stacking energy: -38.706 Base-Backbone interact. energy: -0.214 local terms energy: -59.301469 where: bonds (distance) C4'-P energy: -16.633 bonds (distance) P-C4' energy: -15.449 flat angles C4'-P-C4' energy: -12.834 flat angles P-C4'-P energy: -6.932 tors. eta vs tors. theta energy: -7.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -113.219009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.219009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.219009 (E_RNA) where: Base-Base interactions energy: -59.038 where: short stacking energy: -36.715 Base-Backbone interact. energy: -0.414 local terms energy: -53.766261 where: bonds (distance) C4'-P energy: -11.454 bonds (distance) P-C4' energy: -14.353 flat angles C4'-P-C4' energy: -13.618 flat angles P-C4'-P energy: -7.235 tors. eta vs tors. theta energy: -7.107 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: 6 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -91.756694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.756694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.756694 (E_RNA) where: Base-Base interactions energy: -32.170 where: short stacking energy: -22.057 Base-Backbone interact. energy: -0.181 local terms energy: -59.405500 where: bonds (distance) C4'-P energy: -15.601 bonds (distance) P-C4' energy: -17.081 flat angles C4'-P-C4' energy: -11.610 flat angles P-C4'-P energy: -12.737 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: 8, replica: 5 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -94.000547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.000547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.000547 (E_RNA) where: Base-Base interactions energy: -42.443 where: short stacking energy: -33.540 Base-Backbone interact. energy: -0.389 local terms energy: -51.169170 where: bonds (distance) C4'-P energy: -13.436 bonds (distance) P-C4' energy: -15.604 flat angles C4'-P-C4' energy: -12.073 flat angles P-C4'-P energy: -9.925 tors. eta vs tors. theta energy: -0.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -76.566539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.566539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.566539 (E_RNA) where: Base-Base interactions energy: -25.216 where: short stacking energy: -24.454 Base-Backbone interact. energy: -0.532 local terms energy: -50.818588 where: bonds (distance) C4'-P energy: -13.730 bonds (distance) P-C4' energy: -14.256 flat angles C4'-P-C4' energy: -9.680 flat angles P-C4'-P energy: -7.702 tors. eta vs tors. theta energy: -5.451 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: 34 Temperature: 1.350000 Total energy: -78.011495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.011495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.011495 (E_RNA) where: Base-Base interactions energy: -30.844 where: short stacking energy: -23.225 Base-Backbone interact. energy: 1.005 local terms energy: -48.172203 where: bonds (distance) C4'-P energy: -6.021 bonds (distance) P-C4' energy: -14.516 flat angles C4'-P-C4' energy: -13.145 flat angles P-C4'-P energy: -11.233 tors. eta vs tors. theta energy: -3.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -197.776947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.776947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.776947 (E_RNA) where: Base-Base interactions energy: -123.010 where: short stacking energy: -65.966 Base-Backbone interact. energy: -0.071 local terms energy: -74.695613 where: bonds (distance) C4'-P energy: -12.492 bonds (distance) P-C4' energy: -17.731 flat angles C4'-P-C4' energy: -15.506 flat angles P-C4'-P energy: -12.959 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: 2, replica: 2 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -181.791279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.791279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.791279 (E_RNA) where: Base-Base interactions energy: -115.643 where: short stacking energy: -48.936 Base-Backbone interact. energy: -0.014 local terms energy: -66.134176 where: bonds (distance) C4'-P energy: -15.178 bonds (distance) P-C4' energy: -17.502 flat angles C4'-P-C4' energy: -15.442 flat angles P-C4'-P energy: -8.415 tors. eta vs tors. theta energy: -9.597 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: 3 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -151.330762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.330762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.330762 (E_RNA) where: Base-Base interactions energy: -85.764 where: short stacking energy: -55.637 Base-Backbone interact. energy: -0.084 local terms energy: -65.483036 where: bonds (distance) C4'-P energy: -9.752 bonds (distance) P-C4' energy: -16.650 flat angles C4'-P-C4' energy: -11.472 flat angles P-C4'-P energy: -12.644 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: 7 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -151.545776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.545776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.545776 (E_RNA) where: Base-Base interactions energy: -96.008 where: short stacking energy: -35.501 Base-Backbone interact. energy: -0.294 local terms energy: -55.243776 where: bonds (distance) C4'-P energy: -12.244 bonds (distance) P-C4' energy: -16.885 flat angles C4'-P-C4' energy: -10.342 flat angles P-C4'-P energy: -10.628 tors. eta vs tors. theta energy: -5.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -102.883051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.883051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.883051 (E_RNA) where: Base-Base interactions energy: -37.621 where: short stacking energy: -38.321 Base-Backbone interact. energy: -0.032 local terms energy: -65.229887 where: bonds (distance) C4'-P energy: -14.893 bonds (distance) P-C4' energy: -18.411 flat angles C4'-P-C4' energy: -16.431 flat angles P-C4'-P energy: -9.383 tors. eta vs tors. theta energy: -6.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -103.382502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.382502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.382502 (E_RNA) where: Base-Base interactions energy: -48.644 where: short stacking energy: -32.132 Base-Backbone interact. energy: -1.338 local terms energy: -53.400692 where: bonds (distance) C4'-P energy: -12.650 bonds (distance) P-C4' energy: -13.233 flat angles C4'-P-C4' energy: -12.709 flat angles P-C4'-P energy: -7.270 tors. eta vs tors. theta energy: -7.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -89.962391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.962391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.962391 (E_RNA) where: Base-Base interactions energy: -40.299 where: short stacking energy: -31.709 Base-Backbone interact. energy: -0.041 local terms energy: -49.622003 where: bonds (distance) C4'-P energy: -13.205 bonds (distance) P-C4' energy: -12.790 flat angles C4'-P-C4' energy: -10.135 flat angles P-C4'-P energy: -9.743 tors. eta vs tors. theta energy: -3.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -89.127891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.127891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.127891 (E_RNA) where: Base-Base interactions energy: -28.625 where: short stacking energy: -28.625 Base-Backbone interact. energy: -0.077 local terms energy: -60.426510 where: bonds (distance) C4'-P energy: -16.085 bonds (distance) P-C4' energy: -14.684 flat angles C4'-P-C4' energy: -17.255 flat angles P-C4'-P energy: -9.586 tors. eta vs tors. theta energy: -2.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -81.678079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.678079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.678079 (E_RNA) where: Base-Base interactions energy: -25.739 where: short stacking energy: -25.739 Base-Backbone interact. energy: -0.034 local terms energy: -55.905402 where: bonds (distance) C4'-P energy: -14.565 bonds (distance) P-C4' energy: -15.745 flat angles C4'-P-C4' energy: -16.148 flat angles P-C4'-P energy: -5.997 tors. eta vs tors. theta energy: -3.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -80.825183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.825183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.825183 (E_RNA) where: Base-Base interactions energy: -30.841 where: short stacking energy: -21.293 Base-Backbone interact. energy: -0.178 local terms energy: -49.806363 where: bonds (distance) C4'-P energy: -14.918 bonds (distance) P-C4' energy: -11.670 flat angles C4'-P-C4' energy: -13.486 flat angles P-C4'-P energy: -6.037 tors. eta vs tors. theta energy: -3.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -197.454190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.454190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.454190 (E_RNA) where: Base-Base interactions energy: -121.821 where: short stacking energy: -70.563 Base-Backbone interact. energy: -0.289 local terms energy: -75.343846 where: bonds (distance) C4'-P energy: -15.419 bonds (distance) P-C4' energy: -15.814 flat angles C4'-P-C4' energy: -16.231 flat angles P-C4'-P energy: -12.040 tors. eta vs tors. theta energy: -15.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -192.481707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.481707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.481707 (E_RNA) where: Base-Base interactions energy: -112.931 where: short stacking energy: -67.682 Base-Backbone interact. energy: -0.062 local terms energy: -79.488124 where: bonds (distance) C4'-P energy: -16.517 bonds (distance) P-C4' energy: -16.504 flat angles C4'-P-C4' energy: -14.523 flat angles P-C4'-P energy: -14.153 tors. eta vs tors. theta energy: -17.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -138.243244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.243244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.243244 (E_RNA) where: Base-Base interactions energy: -80.255 where: short stacking energy: -26.893 Base-Backbone interact. energy: -1.008 local terms energy: -56.979438 where: bonds (distance) C4'-P energy: -12.633 bonds (distance) P-C4' energy: -17.424 flat angles C4'-P-C4' energy: -13.535 flat angles P-C4'-P energy: -8.954 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: 4, replica: 3 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -138.656155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.656155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.656155 (E_RNA) where: Base-Base interactions energy: -74.552 where: short stacking energy: -44.851 Base-Backbone interact. energy: -0.154 local terms energy: -63.950177 where: bonds (distance) C4'-P energy: -10.821 bonds (distance) P-C4' energy: -13.609 flat angles C4'-P-C4' energy: -15.137 flat angles P-C4'-P energy: -12.656 tors. eta vs tors. theta energy: -11.727 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: 5, replica: 4 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -107.554901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.554901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.554901 (E_RNA) where: Base-Base interactions energy: -52.557 where: short stacking energy: -38.181 Base-Backbone interact. energy: -0.466 local terms energy: -54.531866 where: bonds (distance) C4'-P energy: -11.582 bonds (distance) P-C4' energy: -15.357 flat angles C4'-P-C4' energy: -11.280 flat angles P-C4'-P energy: -7.129 tors. eta vs tors. theta energy: -9.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -110.185858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.185858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.185858 (E_RNA) where: Base-Base interactions energy: -53.334 where: short stacking energy: -30.485 Base-Backbone interact. energy: -0.132 local terms energy: -56.719778 where: bonds (distance) C4'-P energy: -12.360 bonds (distance) P-C4' energy: -16.421 flat angles C4'-P-C4' energy: -15.053 flat angles P-C4'-P energy: -8.199 tors. eta vs tors. theta energy: -4.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -91.024773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.024773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.024773 (E_RNA) where: Base-Base interactions energy: -40.269 where: short stacking energy: -24.915 Base-Backbone interact. energy: 1.093 local terms energy: -51.849053 where: bonds (distance) C4'-P energy: -11.805 bonds (distance) P-C4' energy: -15.664 flat angles C4'-P-C4' energy: -12.014 flat angles P-C4'-P energy: -3.770 tors. eta vs tors. theta energy: -8.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -80.662664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.662664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.662664 (E_RNA) where: Base-Base interactions energy: -29.864 where: short stacking energy: -23.643 Base-Backbone interact. energy: -0.414 local terms energy: -50.385128 where: bonds (distance) C4'-P energy: -9.763 bonds (distance) P-C4' energy: -14.241 flat angles C4'-P-C4' energy: -15.799 flat angles P-C4'-P energy: -6.690 tors. eta vs tors. theta energy: -3.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -89.726895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.726895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.726895 (E_RNA) where: Base-Base interactions energy: -36.050 where: short stacking energy: -29.545 Base-Backbone interact. energy: -0.047 local terms energy: -53.629614 where: bonds (distance) C4'-P energy: -10.721 bonds (distance) P-C4' energy: -15.012 flat angles C4'-P-C4' energy: -11.522 flat angles P-C4'-P energy: -9.738 tors. eta vs tors. theta energy: -6.636 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: 8 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -79.235458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.235458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.235458 (E_RNA) where: Base-Base interactions energy: -35.028 where: short stacking energy: -24.696 Base-Backbone interact. energy: -0.026 local terms energy: -44.181449 where: bonds (distance) C4'-P energy: -5.929 bonds (distance) P-C4' energy: -10.163 flat angles C4'-P-C4' energy: -14.842 flat angles P-C4'-P energy: -9.099 tors. eta vs tors. theta energy: -4.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -200.818500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.818500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.818500 (E_RNA) where: Base-Base interactions energy: -120.351 where: short stacking energy: -69.861 Base-Backbone interact. energy: -0.300 local terms energy: -80.167572 where: bonds (distance) C4'-P energy: -16.893 bonds (distance) P-C4' energy: -14.050 flat angles C4'-P-C4' energy: -16.686 flat angles P-C4'-P energy: -13.730 tors. eta vs tors. theta energy: -18.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -191.198074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.198074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.198074 (E_RNA) where: Base-Base interactions energy: -118.157 where: short stacking energy: -69.173 Base-Backbone interact. energy: -0.383 local terms energy: -72.658933 where: bonds (distance) C4'-P energy: -12.634 bonds (distance) P-C4' energy: -17.693 flat angles C4'-P-C4' energy: -13.964 flat angles P-C4'-P energy: -9.563 tors. eta vs tors. theta energy: -18.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -116.262112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.262112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.262112 (E_RNA) where: Base-Base interactions energy: -55.017 where: short stacking energy: -50.138 Base-Backbone interact. energy: -0.024 local terms energy: -61.221871 where: bonds (distance) C4'-P energy: -12.566 bonds (distance) P-C4' energy: -15.473 flat angles C4'-P-C4' energy: -14.022 flat angles P-C4'-P energy: -9.593 tors. eta vs tors. theta energy: -9.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -126.313289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.313289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.313289 (E_RNA) where: Base-Base interactions energy: -60.210 where: short stacking energy: -41.131 Base-Backbone interact. energy: -0.068 local terms energy: -66.036247 where: bonds (distance) C4'-P energy: -14.318 bonds (distance) P-C4' energy: -13.510 flat angles C4'-P-C4' energy: -18.109 flat angles P-C4'-P energy: -13.735 tors. eta vs tors. theta energy: -6.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -95.338890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.338890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.338890 (E_RNA) where: Base-Base interactions energy: -47.346 where: short stacking energy: -32.108 Base-Backbone interact. energy: 0.066 local terms energy: -48.058833 where: bonds (distance) C4'-P energy: -9.788 bonds (distance) P-C4' energy: -14.621 flat angles C4'-P-C4' energy: -13.196 flat angles P-C4'-P energy: -6.866 tors. eta vs tors. theta energy: -3.588 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: 9 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -98.538104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.538104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.538104 (E_RNA) where: Base-Base interactions energy: -44.695 where: short stacking energy: -44.695 Base-Backbone interact. energy: 0.476 local terms energy: -54.318475 where: bonds (distance) C4'-P energy: -13.651 bonds (distance) P-C4' energy: -14.642 flat angles C4'-P-C4' energy: -13.944 flat angles P-C4'-P energy: -2.283 tors. eta vs tors. theta energy: -9.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -95.303457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.303457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.303457 (E_RNA) where: Base-Base interactions energy: -37.976 where: short stacking energy: -32.372 Base-Backbone interact. energy: -0.002 local terms energy: -57.325140 where: bonds (distance) C4'-P energy: -12.671 bonds (distance) P-C4' energy: -15.721 flat angles C4'-P-C4' energy: -13.134 flat angles P-C4'-P energy: -9.631 tors. eta vs tors. theta energy: -6.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -90.375008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.375008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.375008 (E_RNA) where: Base-Base interactions energy: -35.093 where: short stacking energy: -33.288 Base-Backbone interact. energy: -0.111 local terms energy: -55.171383 where: bonds (distance) C4'-P energy: -12.127 bonds (distance) P-C4' energy: -16.460 flat angles C4'-P-C4' energy: -14.912 flat angles P-C4'-P energy: -5.393 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: 9, replica: 6 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -77.369620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.369620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.369620 (E_RNA) where: Base-Base interactions energy: -29.144 where: short stacking energy: -29.144 Base-Backbone interact. energy: -0.068 local terms energy: -48.157454 where: bonds (distance) C4'-P energy: -10.232 bonds (distance) P-C4' energy: -13.644 flat angles C4'-P-C4' energy: -10.883 flat angles P-C4'-P energy: -8.509 tors. eta vs tors. theta energy: -4.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -95.652830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.652830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.652830 (E_RNA) where: Base-Base interactions energy: -41.192 where: short stacking energy: -33.514 Base-Backbone interact. energy: -0.066 local terms energy: -54.394619 where: bonds (distance) C4'-P energy: -13.092 bonds (distance) P-C4' energy: -15.716 flat angles C4'-P-C4' energy: -8.417 flat angles P-C4'-P energy: -9.494 tors. eta vs tors. theta energy: -7.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -187.925310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.925310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.925310 (E_RNA) where: Base-Base interactions energy: -111.751 where: short stacking energy: -65.330 Base-Backbone interact. energy: -0.154 local terms energy: -76.020342 where: bonds (distance) C4'-P energy: -14.748 bonds (distance) P-C4' energy: -18.231 flat angles C4'-P-C4' energy: -14.087 flat angles P-C4'-P energy: -14.070 tors. eta vs tors. theta energy: -14.884 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: 2 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -199.150218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.150218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.150218 (E_RNA) where: Base-Base interactions energy: -121.444 where: short stacking energy: -70.319 Base-Backbone interact. energy: -0.009 local terms energy: -77.697392 where: bonds (distance) C4'-P energy: -16.715 bonds (distance) P-C4' energy: -12.971 flat angles C4'-P-C4' energy: -14.901 flat angles P-C4'-P energy: -14.273 tors. eta vs tors. theta energy: -18.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -150.386105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.386105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.386105 (E_RNA) where: Base-Base interactions energy: -85.987 where: short stacking energy: -47.430 Base-Backbone interact. energy: -0.953 local terms energy: -63.445971 where: bonds (distance) C4'-P energy: -12.658 bonds (distance) P-C4' energy: -18.175 flat angles C4'-P-C4' energy: -15.190 flat angles P-C4'-P energy: -10.481 tors. eta vs tors. theta energy: -6.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -105.350394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.350394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.350394 (E_RNA) where: Base-Base interactions energy: -49.657 where: short stacking energy: -32.364 Base-Backbone interact. energy: -1.100 local terms energy: -54.594002 where: bonds (distance) C4'-P energy: -13.581 bonds (distance) P-C4' energy: -14.645 flat angles C4'-P-C4' energy: -16.265 flat angles P-C4'-P energy: -5.286 tors. eta vs tors. theta energy: -4.818 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: 5, replica: 4 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -104.005646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.005646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.005646 (E_RNA) where: Base-Base interactions energy: -43.736 where: short stacking energy: -36.437 Base-Backbone interact. energy: -0.694 local terms energy: -59.576099 where: bonds (distance) C4'-P energy: -16.022 bonds (distance) P-C4' energy: -14.971 flat angles C4'-P-C4' energy: -15.529 flat angles P-C4'-P energy: -5.485 tors. eta vs tors. theta energy: -7.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -104.772246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.772246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.772246 (E_RNA) where: Base-Base interactions energy: -46.522 where: short stacking energy: -46.522 Base-Backbone interact. energy: -0.252 local terms energy: -57.998162 where: bonds (distance) C4'-P energy: -13.792 bonds (distance) P-C4' energy: -12.356 flat angles C4'-P-C4' energy: -15.602 flat angles P-C4'-P energy: -8.690 tors. eta vs tors. theta energy: -7.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -94.684137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.684137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.684137 (E_RNA) where: Base-Base interactions energy: -40.903 where: short stacking energy: -40.903 Base-Backbone interact. energy: -0.149 local terms energy: -53.632339 where: bonds (distance) C4'-P energy: -9.672 bonds (distance) P-C4' energy: -16.858 flat angles C4'-P-C4' energy: -13.621 flat angles P-C4'-P energy: -6.105 tors. eta vs tors. theta energy: -7.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -81.316070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.316070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.316070 (E_RNA) where: Base-Base interactions energy: -28.984 where: short stacking energy: -28.984 Base-Backbone interact. energy: -0.152 local terms energy: -52.179946 where: bonds (distance) C4'-P energy: -14.041 bonds (distance) P-C4' energy: -10.838 flat angles C4'-P-C4' energy: -14.296 flat angles P-C4'-P energy: -9.404 tors. eta vs tors. theta energy: -3.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -93.370841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.370841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.370841 (E_RNA) where: Base-Base interactions energy: -42.246 where: short stacking energy: -33.209 Base-Backbone interact. energy: -0.087 local terms energy: -51.037227 where: bonds (distance) C4'-P energy: -9.498 bonds (distance) P-C4' energy: -14.819 flat angles C4'-P-C4' energy: -12.263 flat angles P-C4'-P energy: -8.360 tors. eta vs tors. theta energy: -6.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -74.083570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.083570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.083570 (E_RNA) where: Base-Base interactions energy: -23.810 where: short stacking energy: -23.810 Base-Backbone interact. energy: -0.033 local terms energy: -50.240292 where: bonds (distance) C4'-P energy: -13.643 bonds (distance) P-C4' energy: -14.553 flat angles C4'-P-C4' energy: -11.267 flat angles P-C4'-P energy: -5.994 tors. eta vs tors. theta energy: -4.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -197.961651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.961651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.961651 (E_RNA) where: Base-Base interactions energy: -119.554 where: short stacking energy: -71.405 Base-Backbone interact. energy: -0.030 local terms energy: -78.377717 where: bonds (distance) C4'-P energy: -16.218 bonds (distance) P-C4' energy: -15.360 flat angles C4'-P-C4' energy: -16.132 flat angles P-C4'-P energy: -11.523 tors. eta vs tors. theta energy: -19.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -199.788850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.788850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.788850 (E_RNA) where: Base-Base interactions energy: -121.106 where: short stacking energy: -74.485 Base-Backbone interact. energy: -0.497 local terms energy: -78.185623 where: bonds (distance) C4'-P energy: -14.840 bonds (distance) P-C4' energy: -14.930 flat angles C4'-P-C4' energy: -17.524 flat angles P-C4'-P energy: -10.132 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: 3, replica: 3 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -146.412834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.412834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.412834 (E_RNA) where: Base-Base interactions energy: -84.907 where: short stacking energy: -45.070 Base-Backbone interact. energy: 0.026 local terms energy: -61.532111 where: bonds (distance) C4'-P energy: -12.865 bonds (distance) P-C4' energy: -16.700 flat angles C4'-P-C4' energy: -13.099 flat angles P-C4'-P energy: -6.598 tors. eta vs tors. theta energy: -12.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -109.509388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.509388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.509388 (E_RNA) where: Base-Base interactions energy: -53.743 where: short stacking energy: -34.211 Base-Backbone interact. energy: -0.335 local terms energy: -55.431210 where: bonds (distance) C4'-P energy: -14.334 bonds (distance) P-C4' energy: -14.463 flat angles C4'-P-C4' energy: -11.258 flat angles P-C4'-P energy: -12.540 tors. eta vs tors. theta energy: -2.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -98.851557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.851557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.851557 (E_RNA) where: Base-Base interactions energy: -48.841 where: short stacking energy: -43.125 Base-Backbone interact. energy: -0.083 local terms energy: -49.926961 where: bonds (distance) C4'-P energy: -8.509 bonds (distance) P-C4' energy: -17.946 flat angles C4'-P-C4' energy: -12.869 flat angles P-C4'-P energy: -3.037 tors. eta vs tors. theta energy: -7.567 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: 5 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -100.508410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.508410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.508410 (E_RNA) where: Base-Base interactions energy: -43.446 where: short stacking energy: -35.484 Base-Backbone interact. energy: -0.206 local terms energy: -56.856798 where: bonds (distance) C4'-P energy: -13.221 bonds (distance) P-C4' energy: -12.384 flat angles C4'-P-C4' energy: -13.134 flat angles P-C4'-P energy: -8.979 tors. eta vs tors. theta energy: -9.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -99.601616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.601616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.601616 (E_RNA) where: Base-Base interactions energy: -39.115 where: short stacking energy: -39.115 Base-Backbone interact. energy: -0.081 local terms energy: -60.406130 where: bonds (distance) C4'-P energy: -14.114 bonds (distance) P-C4' energy: -16.163 flat angles C4'-P-C4' energy: -13.120 flat angles P-C4'-P energy: -8.946 tors. eta vs tors. theta energy: -8.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -94.973651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.973651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.973651 (E_RNA) where: Base-Base interactions energy: -45.446 where: short stacking energy: -41.293 Base-Backbone interact. energy: -0.104 local terms energy: -49.423151 where: bonds (distance) C4'-P energy: -6.535 bonds (distance) P-C4' energy: -9.512 flat angles C4'-P-C4' energy: -14.785 flat angles P-C4'-P energy: -8.531 tors. eta vs tors. theta energy: -10.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -78.406488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.406488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.406488 (E_RNA) where: Base-Base interactions energy: -31.078 where: short stacking energy: -25.999 Base-Backbone interact. energy: 0.636 local terms energy: -47.965046 where: bonds (distance) C4'-P energy: -9.598 bonds (distance) P-C4' energy: -15.127 flat angles C4'-P-C4' energy: -13.713 flat angles P-C4'-P energy: -5.377 tors. eta vs tors. theta energy: -4.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -86.533237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.533237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.533237 (E_RNA) where: Base-Base interactions energy: -30.037 where: short stacking energy: -29.396 Base-Backbone interact. energy: -0.115 local terms energy: -56.381068 where: bonds (distance) C4'-P energy: -12.293 bonds (distance) P-C4' energy: -17.761 flat angles C4'-P-C4' energy: -7.413 flat angles P-C4'-P energy: -9.899 tors. eta vs tors. theta energy: -9.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -202.964597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.964597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.964597 (E_RNA) where: Base-Base interactions energy: -119.355 where: short stacking energy: -74.889 Base-Backbone interact. energy: -0.011 local terms energy: -83.599464 where: bonds (distance) C4'-P energy: -16.627 bonds (distance) P-C4' energy: -13.775 flat angles C4'-P-C4' energy: -17.173 flat angles P-C4'-P energy: -12.928 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: 2, replica: 1 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -195.269149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.269149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.269149 (E_RNA) where: Base-Base interactions energy: -118.608 where: short stacking energy: -70.102 Base-Backbone interact. energy: -0.036 local terms energy: -76.625387 where: bonds (distance) C4'-P energy: -13.972 bonds (distance) P-C4' energy: -14.889 flat angles C4'-P-C4' energy: -17.934 flat angles P-C4'-P energy: -11.872 tors. eta vs tors. theta energy: -17.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -107.236803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.236803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.236803 (E_RNA) where: Base-Base interactions energy: -47.934 where: short stacking energy: -31.605 Base-Backbone interact. energy: -0.285 local terms energy: -59.018480 where: bonds (distance) C4'-P energy: -13.316 bonds (distance) P-C4' energy: -13.703 flat angles C4'-P-C4' energy: -15.910 flat angles P-C4'-P energy: -9.750 tors. eta vs tors. theta energy: -6.340 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: 3 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -144.543288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.543288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.543288 (E_RNA) where: Base-Base interactions energy: -88.432 where: short stacking energy: -40.397 Base-Backbone interact. energy: -0.256 local terms energy: -55.855870 where: bonds (distance) C4'-P energy: -12.348 bonds (distance) P-C4' energy: -13.525 flat angles C4'-P-C4' energy: -14.815 flat angles P-C4'-P energy: -6.275 tors. eta vs tors. theta energy: -8.893 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: 5 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -116.700450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.700450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.700450 (E_RNA) where: Base-Base interactions energy: -59.658 where: short stacking energy: -35.760 Base-Backbone interact. energy: -0.963 local terms energy: -56.079176 where: bonds (distance) C4'-P energy: -14.920 bonds (distance) P-C4' energy: -14.880 flat angles C4'-P-C4' energy: -17.520 flat angles P-C4'-P energy: -4.754 tors. eta vs tors. theta energy: -4.005 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: 40 Temperature: 1.150000 Total energy: -98.187755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.187755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.187755 (E_RNA) where: Base-Base interactions energy: -49.261 where: short stacking energy: -34.704 Base-Backbone interact. energy: 2.722 local terms energy: -51.648461 where: bonds (distance) C4'-P energy: -12.206 bonds (distance) P-C4' energy: -15.617 flat angles C4'-P-C4' energy: -9.948 flat angles P-C4'-P energy: -6.313 tors. eta vs tors. theta energy: -7.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -112.761193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.761193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.761193 (E_RNA) where: Base-Base interactions energy: -52.804 where: short stacking energy: -29.760 Base-Backbone interact. energy: -0.107 local terms energy: -59.850008 where: bonds (distance) C4'-P energy: -16.261 bonds (distance) P-C4' energy: -15.625 flat angles C4'-P-C4' energy: -11.160 flat angles P-C4'-P energy: -9.526 tors. eta vs tors. theta energy: -7.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -84.415760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.415760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.415760 (E_RNA) where: Base-Base interactions energy: -23.578 where: short stacking energy: -23.578 Base-Backbone interact. energy: -0.035 local terms energy: -60.802846 where: bonds (distance) C4'-P energy: -16.616 bonds (distance) P-C4' energy: -15.023 flat angles C4'-P-C4' energy: -15.583 flat angles P-C4'-P energy: -6.352 tors. eta vs tors. theta energy: -7.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -81.521614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.521614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.521614 (E_RNA) where: Base-Base interactions energy: -27.117 where: short stacking energy: -27.117 Base-Backbone interact. energy: -0.053 local terms energy: -54.350922 where: bonds (distance) C4'-P energy: -15.924 bonds (distance) P-C4' energy: -15.585 flat angles C4'-P-C4' energy: -12.167 flat angles P-C4'-P energy: -6.688 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: 10 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -82.623050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.623050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.623050 (E_RNA) where: Base-Base interactions energy: -28.923 where: short stacking energy: -27.541 Base-Backbone interact. energy: -0.181 local terms energy: -53.518713 where: bonds (distance) C4'-P energy: -11.897 bonds (distance) P-C4' energy: -12.594 flat angles C4'-P-C4' energy: -13.617 flat angles P-C4'-P energy: -11.837 tors. eta vs tors. theta energy: -3.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -196.023532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.023532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.023532 (E_RNA) where: Base-Base interactions energy: -122.096 where: short stacking energy: -66.833 Base-Backbone interact. energy: -0.872 local terms energy: -73.056236 where: bonds (distance) C4'-P energy: -14.280 bonds (distance) P-C4' energy: -16.203 flat angles C4'-P-C4' energy: -14.340 flat angles P-C4'-P energy: -11.017 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: 2, replica: 1 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -197.814473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.814473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.814473 (E_RNA) where: Base-Base interactions energy: -122.687 where: short stacking energy: -72.596 Base-Backbone interact. energy: -0.001 local terms energy: -75.126587 where: bonds (distance) C4'-P energy: -16.065 bonds (distance) P-C4' energy: -15.247 flat angles C4'-P-C4' energy: -16.677 flat angles P-C4'-P energy: -8.615 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: 3, replica: 4 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -137.904834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.904834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.904834 (E_RNA) where: Base-Base interactions energy: -77.305 where: short stacking energy: -47.723 Base-Backbone interact. energy: -0.100 local terms energy: -60.499766 where: bonds (distance) C4'-P energy: -10.340 bonds (distance) P-C4' energy: -15.222 flat angles C4'-P-C4' energy: -12.791 flat angles P-C4'-P energy: -9.952 tors. eta vs tors. theta energy: -12.195 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: 3 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -144.892494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.892494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.892494 (E_RNA) where: Base-Base interactions energy: -84.015 where: short stacking energy: -45.321 Base-Backbone interact. energy: -0.791 local terms energy: -60.086556 where: bonds (distance) C4'-P energy: -12.343 bonds (distance) P-C4' energy: -11.484 flat angles C4'-P-C4' energy: -17.828 flat angles P-C4'-P energy: -9.937 tors. eta vs tors. theta energy: -8.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -123.395169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.395169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.395169 (E_RNA) where: Base-Base interactions energy: -68.025 where: short stacking energy: -49.700 Base-Backbone interact. energy: -0.257 local terms energy: -55.113811 where: bonds (distance) C4'-P energy: -14.123 bonds (distance) P-C4' energy: -9.893 flat angles C4'-P-C4' energy: -11.475 flat angles P-C4'-P energy: -9.218 tors. eta vs tors. theta energy: -10.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -103.697331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.697331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.697331 (E_RNA) where: Base-Base interactions energy: -39.310 where: short stacking energy: -38.507 Base-Backbone interact. energy: -0.007 local terms energy: -64.380567 where: bonds (distance) C4'-P energy: -14.557 bonds (distance) P-C4' energy: -16.937 flat angles C4'-P-C4' energy: -14.727 flat angles P-C4'-P energy: -11.917 tors. eta vs tors. theta energy: -6.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -100.647498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.647498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.647498 (E_RNA) where: Base-Base interactions energy: -47.024 where: short stacking energy: -47.024 Base-Backbone interact. energy: -0.001 local terms energy: -53.622289 where: bonds (distance) C4'-P energy: -13.874 bonds (distance) P-C4' energy: -12.437 flat angles C4'-P-C4' energy: -15.505 flat angles P-C4'-P energy: -4.711 tors. eta vs tors. theta energy: -7.096 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: 8, replica: 6 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -84.953088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.953088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.953088 (E_RNA) where: Base-Base interactions energy: -41.574 where: short stacking energy: -26.159 Base-Backbone interact. energy: -0.216 local terms energy: -43.162966 where: bonds (distance) C4'-P energy: -13.560 bonds (distance) P-C4' energy: -17.859 flat angles C4'-P-C4' energy: -7.137 flat angles P-C4'-P energy: -6.185 tors. eta vs tors. theta energy: 1.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -87.916969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.916969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.916969 (E_RNA) where: Base-Base interactions energy: -40.471 where: short stacking energy: -38.905 Base-Backbone interact. energy: -0.021 local terms energy: -47.424190 where: bonds (distance) C4'-P energy: -7.205 bonds (distance) P-C4' energy: -9.346 flat angles C4'-P-C4' energy: -14.023 flat angles P-C4'-P energy: -7.644 tors. eta vs tors. theta energy: -9.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -89.280370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.280370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.280370 (E_RNA) where: Base-Base interactions energy: -35.053 where: short stacking energy: -33.566 Base-Backbone interact. energy: -0.432 local terms energy: -53.795311 where: bonds (distance) C4'-P energy: -11.735 bonds (distance) P-C4' energy: -10.358 flat angles C4'-P-C4' energy: -14.416 flat angles P-C4'-P energy: -8.512 tors. eta vs tors. theta energy: -8.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -191.967591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.967591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.967591 (E_RNA) where: Base-Base interactions energy: -117.400 where: short stacking energy: -63.973 Base-Backbone interact. energy: -0.045 local terms energy: -74.522329 where: bonds (distance) C4'-P energy: -14.637 bonds (distance) P-C4' energy: -10.960 flat angles C4'-P-C4' energy: -17.433 flat angles P-C4'-P energy: -13.047 tors. eta vs tors. theta energy: -18.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -190.533888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.533888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.533888 (E_RNA) where: Base-Base interactions energy: -115.920 where: short stacking energy: -68.882 Base-Backbone interact. energy: -0.039 local terms energy: -74.575520 where: bonds (distance) C4'-P energy: -14.992 bonds (distance) P-C4' energy: -9.808 flat angles C4'-P-C4' energy: -16.651 flat angles P-C4'-P energy: -12.752 tors. eta vs tors. theta energy: -20.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -131.525638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.525638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.525638 (E_RNA) where: Base-Base interactions energy: -71.157 where: short stacking energy: -35.134 Base-Backbone interact. energy: -0.295 local terms energy: -60.073665 where: bonds (distance) C4'-P energy: -14.177 bonds (distance) P-C4' energy: -15.311 flat angles C4'-P-C4' energy: -15.459 flat angles P-C4'-P energy: -11.150 tors. eta vs tors. theta energy: -3.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -146.913893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.913893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.913893 (E_RNA) where: Base-Base interactions energy: -86.573 where: short stacking energy: -47.378 Base-Backbone interact. energy: -0.022 local terms energy: -60.319471 where: bonds (distance) C4'-P energy: -13.101 bonds (distance) P-C4' energy: -15.250 flat angles C4'-P-C4' energy: -12.546 flat angles P-C4'-P energy: -11.990 tors. eta vs tors. theta energy: -7.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -107.299185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.299185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.299185 (E_RNA) where: Base-Base interactions energy: -52.435 where: short stacking energy: -51.800 Base-Backbone interact. energy: -0.068 local terms energy: -54.795356 where: bonds (distance) C4'-P energy: -11.817 bonds (distance) P-C4' energy: -14.433 flat angles C4'-P-C4' energy: -12.074 flat angles P-C4'-P energy: -7.773 tors. eta vs tors. theta energy: -8.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -109.362099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.362099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.362099 (E_RNA) where: Base-Base interactions energy: -48.749 where: short stacking energy: -30.332 Base-Backbone interact. energy: 0.174 local terms energy: -60.787640 where: bonds (distance) C4'-P energy: -12.721 bonds (distance) P-C4' energy: -16.850 flat angles C4'-P-C4' energy: -16.796 flat angles P-C4'-P energy: -10.436 tors. eta vs tors. theta energy: -3.985 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: 7 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -90.477242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.477242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.477242 (E_RNA) where: Base-Base interactions energy: -41.251 where: short stacking energy: -24.762 Base-Backbone interact. energy: -0.085 local terms energy: -49.141025 where: bonds (distance) C4'-P energy: -14.814 bonds (distance) P-C4' energy: -15.730 flat angles C4'-P-C4' energy: -13.534 flat angles P-C4'-P energy: -2.397 tors. eta vs tors. theta energy: -2.665 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: 6 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -94.397236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.397236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.397236 (E_RNA) where: Base-Base interactions energy: -34.600 where: short stacking energy: -34.600 Base-Backbone interact. energy: -0.081 local terms energy: -59.715592 where: bonds (distance) C4'-P energy: -16.757 bonds (distance) P-C4' energy: -14.529 flat angles C4'-P-C4' energy: -15.371 flat angles P-C4'-P energy: -5.477 tors. eta vs tors. theta energy: -7.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -97.517856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.517856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.517856 (E_RNA) where: Base-Base interactions energy: -38.895 where: short stacking energy: -35.825 Base-Backbone interact. energy: -0.343 local terms energy: -58.279748 where: bonds (distance) C4'-P energy: -13.073 bonds (distance) P-C4' energy: -13.131 flat angles C4'-P-C4' energy: -14.006 flat angles P-C4'-P energy: -9.949 tors. eta vs tors. theta energy: -8.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -83.095184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.095184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.095184 (E_RNA) where: Base-Base interactions energy: -35.596 where: short stacking energy: -35.596 Base-Backbone interact. energy: -0.067 local terms energy: -47.432067 where: bonds (distance) C4'-P energy: -15.460 bonds (distance) P-C4' energy: -16.610 flat angles C4'-P-C4' energy: -3.510 flat angles P-C4'-P energy: -6.956 tors. eta vs tors. theta energy: -4.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -190.428943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.428943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.428943 (E_RNA) where: Base-Base interactions energy: -114.017 where: short stacking energy: -66.108 Base-Backbone interact. energy: -0.001 local terms energy: -76.410356 where: bonds (distance) C4'-P energy: -15.035 bonds (distance) P-C4' energy: -19.389 flat angles C4'-P-C4' energy: -13.868 flat angles P-C4'-P energy: -11.586 tors. eta vs tors. theta energy: -16.532 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: 2 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -193.504099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.504099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.504099 (E_RNA) where: Base-Base interactions energy: -115.550 where: short stacking energy: -70.445 Base-Backbone interact. energy: -0.031 local terms energy: -77.923086 where: bonds (distance) C4'-P energy: -14.602 bonds (distance) P-C4' energy: -13.507 flat angles C4'-P-C4' energy: -17.332 flat angles P-C4'-P energy: -13.228 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: 3, replica: 4 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -119.343195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.343195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.343195 (E_RNA) where: Base-Base interactions energy: -60.657 where: short stacking energy: -43.755 Base-Backbone interact. energy: -0.136 local terms energy: -58.549742 where: bonds (distance) C4'-P energy: -15.415 bonds (distance) P-C4' energy: -15.409 flat angles C4'-P-C4' energy: -12.817 flat angles P-C4'-P energy: -10.362 tors. eta vs tors. theta energy: -4.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -131.073700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.073700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.073700 (E_RNA) where: Base-Base interactions energy: -67.725 where: short stacking energy: -57.755 Base-Backbone interact. energy: -0.542 local terms energy: -62.806233 where: bonds (distance) C4'-P energy: -8.315 bonds (distance) P-C4' energy: -16.628 flat angles C4'-P-C4' energy: -13.071 flat angles P-C4'-P energy: -9.810 tors. eta vs tors. theta energy: -14.982 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: 5, replica: 8 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -103.665434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.665434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.665434 (E_RNA) where: Base-Base interactions energy: -47.837 where: short stacking energy: -42.833 Base-Backbone interact. energy: -0.391 local terms energy: -55.437026 where: bonds (distance) C4'-P energy: -15.001 bonds (distance) P-C4' energy: -15.769 flat angles C4'-P-C4' energy: -15.861 flat angles P-C4'-P energy: -8.309 tors. eta vs tors. theta energy: -0.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -101.920843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.920843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.920843 (E_RNA) where: Base-Base interactions energy: -45.366 where: short stacking energy: -31.315 Base-Backbone interact. energy: -0.221 local terms energy: -56.334167 where: bonds (distance) C4'-P energy: -17.187 bonds (distance) P-C4' energy: -15.178 flat angles C4'-P-C4' energy: -15.226 flat angles P-C4'-P energy: -6.254 tors. eta vs tors. theta energy: -2.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -94.607881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.607881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.607881 (E_RNA) where: Base-Base interactions energy: -36.634 where: short stacking energy: -36.634 Base-Backbone interact. energy: 1.212 local terms energy: -59.185428 where: bonds (distance) C4'-P energy: -13.141 bonds (distance) P-C4' energy: -15.921 flat angles C4'-P-C4' energy: -13.549 flat angles P-C4'-P energy: -8.503 tors. eta vs tors. theta energy: -8.072 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: 43 Temperature: 1.250000 Total energy: -91.795023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.795023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.795023 (E_RNA) where: Base-Base interactions energy: -42.036 where: short stacking energy: -28.018 Base-Backbone interact. energy: -0.576 local terms energy: -49.182940 where: bonds (distance) C4'-P energy: -13.240 bonds (distance) P-C4' energy: -12.896 flat angles C4'-P-C4' energy: -7.523 flat angles P-C4'-P energy: -6.852 tors. eta vs tors. theta energy: -8.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -76.445645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.445645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.445645 (E_RNA) where: Base-Base interactions energy: -28.004 where: short stacking energy: -28.004 Base-Backbone interact. energy: -0.397 local terms energy: -48.044233 where: bonds (distance) C4'-P energy: -15.799 bonds (distance) P-C4' energy: -12.023 flat angles C4'-P-C4' energy: -14.136 flat angles P-C4'-P energy: -6.369 tors. eta vs tors. theta energy: 0.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -78.883078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.883078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.883078 (E_RNA) where: Base-Base interactions energy: -24.088 where: short stacking energy: -24.088 Base-Backbone interact. energy: 1.818 local terms energy: -56.612502 where: bonds (distance) C4'-P energy: -12.774 bonds (distance) P-C4' energy: -15.691 flat angles C4'-P-C4' energy: -12.532 flat angles P-C4'-P energy: -11.757 tors. eta vs tors. theta energy: -3.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -206.691687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.691687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.691687 (E_RNA) where: Base-Base interactions energy: -128.159 where: short stacking energy: -72.105 Base-Backbone interact. energy: -0.037 local terms energy: -78.495552 where: bonds (distance) C4'-P energy: -14.430 bonds (distance) P-C4' energy: -15.898 flat angles C4'-P-C4' energy: -17.051 flat angles P-C4'-P energy: -13.092 tors. eta vs tors. theta energy: -18.024 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: 2 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -187.415287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.415287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.415287 (E_RNA) where: Base-Base interactions energy: -113.113 where: short stacking energy: -58.539 Base-Backbone interact. energy: -0.452 local terms energy: -73.850231 where: bonds (distance) C4'-P energy: -14.781 bonds (distance) P-C4' energy: -15.011 flat angles C4'-P-C4' energy: -15.005 flat angles P-C4'-P energy: -11.938 tors. eta vs tors. theta energy: -17.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -124.194542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.194542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.194542 (E_RNA) where: Base-Base interactions energy: -67.037 where: short stacking energy: -48.159 Base-Backbone interact. energy: -0.741 local terms energy: -56.416547 where: bonds (distance) C4'-P energy: -12.658 bonds (distance) P-C4' energy: -15.999 flat angles C4'-P-C4' energy: -9.777 flat angles P-C4'-P energy: -9.099 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: 4, replica: 3 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -112.024567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.024567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.024567 (E_RNA) where: Base-Base interactions energy: -47.798 where: short stacking energy: -47.798 Base-Backbone interact. energy: -0.060 local terms energy: -64.167355 where: bonds (distance) C4'-P energy: -11.654 bonds (distance) P-C4' energy: -14.603 flat angles C4'-P-C4' energy: -14.318 flat angles P-C4'-P energy: -8.488 tors. eta vs tors. theta energy: -15.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -110.881316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.881316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.881316 (E_RNA) where: Base-Base interactions energy: -42.259 where: short stacking energy: -38.566 Base-Backbone interact. energy: -0.012 local terms energy: -68.609640 where: bonds (distance) C4'-P energy: -17.542 bonds (distance) P-C4' energy: -13.929 flat angles C4'-P-C4' energy: -16.543 flat angles P-C4'-P energy: -9.000 tors. eta vs tors. theta energy: -11.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -88.613142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.613142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.613142 (E_RNA) where: Base-Base interactions energy: -27.221 where: short stacking energy: -25.933 Base-Backbone interact. energy: -0.127 local terms energy: -61.265346 where: bonds (distance) C4'-P energy: -14.451 bonds (distance) P-C4' energy: -17.709 flat angles C4'-P-C4' energy: -12.104 flat angles P-C4'-P energy: -10.215 tors. eta vs tors. theta energy: -6.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -96.475186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.475186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.475186 (E_RNA) where: Base-Base interactions energy: -45.533 where: short stacking energy: -38.222 Base-Backbone interact. energy: -0.189 local terms energy: -50.753469 where: bonds (distance) C4'-P energy: -8.596 bonds (distance) P-C4' energy: -17.954 flat angles C4'-P-C4' energy: -12.247 flat angles P-C4'-P energy: -7.430 tors. eta vs tors. theta energy: -4.527 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: 5 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -82.002496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.002496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.002496 (E_RNA) where: Base-Base interactions energy: -31.297 where: short stacking energy: -29.588 Base-Backbone interact. energy: -0.831 local terms energy: -49.874367 where: bonds (distance) C4'-P energy: -8.655 bonds (distance) P-C4' energy: -16.016 flat angles C4'-P-C4' energy: -13.774 flat angles P-C4'-P energy: -8.472 tors. eta vs tors. theta energy: -2.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -77.688005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.688005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.688005 (E_RNA) where: Base-Base interactions energy: -35.162 where: short stacking energy: -25.902 Base-Backbone interact. energy: 0.588 local terms energy: -43.113643 where: bonds (distance) C4'-P energy: -7.064 bonds (distance) P-C4' energy: -9.865 flat angles C4'-P-C4' energy: -12.047 flat angles P-C4'-P energy: -9.218 tors. eta vs tors. theta energy: -4.919 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: 9 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -80.765078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.765078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.765078 (E_RNA) where: Base-Base interactions energy: -36.833 where: short stacking energy: -32.823 Base-Backbone interact. energy: -1.079 local terms energy: -42.852727 where: bonds (distance) C4'-P energy: -14.440 bonds (distance) P-C4' energy: -11.277 flat angles C4'-P-C4' energy: -9.796 flat angles P-C4'-P energy: -0.767 tors. eta vs tors. theta energy: -6.573 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: 1 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -201.169975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.169975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.169975 (E_RNA) where: Base-Base interactions energy: -123.990 where: short stacking energy: -73.619 Base-Backbone interact. energy: -0.001 local terms energy: -77.178878 where: bonds (distance) C4'-P energy: -14.086 bonds (distance) P-C4' energy: -14.989 flat angles C4'-P-C4' energy: -18.046 flat angles P-C4'-P energy: -10.790 tors. eta vs tors. theta energy: -19.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -183.155044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.155044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.155044 (E_RNA) where: Base-Base interactions energy: -105.242 where: short stacking energy: -59.865 Base-Backbone interact. energy: -0.414 local terms energy: -77.499480 where: bonds (distance) C4'-P energy: -18.581 bonds (distance) P-C4' energy: -16.664 flat angles C4'-P-C4' energy: -14.098 flat angles P-C4'-P energy: -11.152 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: 3, replica: 4 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -124.893002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.893002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.893002 (E_RNA) where: Base-Base interactions energy: -62.612 where: short stacking energy: -47.907 Base-Backbone interact. energy: -0.106 local terms energy: -62.174541 where: bonds (distance) C4'-P energy: -8.387 bonds (distance) P-C4' energy: -17.455 flat angles C4'-P-C4' energy: -15.739 flat angles P-C4'-P energy: -7.210 tors. eta vs tors. theta energy: -13.383 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: 3 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -147.105904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.105904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.105904 (E_RNA) where: Base-Base interactions energy: -76.125 where: short stacking energy: -44.103 Base-Backbone interact. energy: -0.010 local terms energy: -70.971109 where: bonds (distance) C4'-P energy: -17.469 bonds (distance) P-C4' energy: -15.909 flat angles C4'-P-C4' energy: -13.039 flat angles P-C4'-P energy: -9.889 tors. eta vs tors. theta energy: -14.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -108.964679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.964679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.964679 (E_RNA) where: Base-Base interactions energy: -51.521 where: short stacking energy: -43.059 Base-Backbone interact. energy: -0.098 local terms energy: -57.345094 where: bonds (distance) C4'-P energy: -14.595 bonds (distance) P-C4' energy: -15.271 flat angles C4'-P-C4' energy: -15.430 flat angles P-C4'-P energy: -6.319 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: 6, replica: 6 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -99.681209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.681209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.681209 (E_RNA) where: Base-Base interactions energy: -54.077 where: short stacking energy: -34.614 Base-Backbone interact. energy: -0.195 local terms energy: -45.409199 where: bonds (distance) C4'-P energy: -12.658 bonds (distance) P-C4' energy: -11.706 flat angles C4'-P-C4' energy: -12.630 flat angles P-C4'-P energy: -6.506 tors. eta vs tors. theta energy: -1.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -95.906899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.906899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.906899 (E_RNA) where: Base-Base interactions energy: -36.847 where: short stacking energy: -28.631 Base-Backbone interact. energy: -0.075 local terms energy: -58.984917 where: bonds (distance) C4'-P energy: -15.713 bonds (distance) P-C4' energy: -15.308 flat angles C4'-P-C4' energy: -15.772 flat angles P-C4'-P energy: -8.540 tors. eta vs tors. theta energy: -3.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -91.895744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.895744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.895744 (E_RNA) where: Base-Base interactions energy: -41.615 where: short stacking energy: -26.123 Base-Backbone interact. energy: -0.309 local terms energy: -49.971083 where: bonds (distance) C4'-P energy: -13.775 bonds (distance) P-C4' energy: -14.138 flat angles C4'-P-C4' energy: -11.754 flat angles P-C4'-P energy: -8.536 tors. eta vs tors. theta energy: -1.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -98.236099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.236099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.236099 (E_RNA) where: Base-Base interactions energy: -46.890 where: short stacking energy: -32.579 Base-Backbone interact. energy: -0.017 local terms energy: -51.329555 where: bonds (distance) C4'-P energy: -13.145 bonds (distance) P-C4' energy: -12.299 flat angles C4'-P-C4' energy: -8.897 flat angles P-C4'-P energy: -4.845 tors. eta vs tors. theta energy: -12.143 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: 9 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -81.480065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.480065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.480065 (E_RNA) where: Base-Base interactions energy: -23.998 where: short stacking energy: -21.802 Base-Backbone interact. energy: -0.021 local terms energy: -57.461101 where: bonds (distance) C4'-P energy: -14.591 bonds (distance) P-C4' energy: -15.271 flat angles C4'-P-C4' energy: -13.810 flat angles P-C4'-P energy: -10.960 tors. eta vs tors. theta energy: -2.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -192.259340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.259340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.259340 (E_RNA) where: Base-Base interactions energy: -120.019 where: short stacking energy: -69.119 Base-Backbone interact. energy: -0.006 local terms energy: -72.234535 where: bonds (distance) C4'-P energy: -15.394 bonds (distance) P-C4' energy: -12.415 flat angles C4'-P-C4' energy: -16.904 flat angles P-C4'-P energy: -10.167 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: 2, replica: 1 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -195.634138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.634138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.634138 (E_RNA) where: Base-Base interactions energy: -117.452 where: short stacking energy: -67.719 Base-Backbone interact. energy: -0.004 local terms energy: -78.177863 where: bonds (distance) C4'-P energy: -15.762 bonds (distance) P-C4' energy: -13.835 flat angles C4'-P-C4' energy: -16.311 flat angles P-C4'-P energy: -11.786 tors. eta vs tors. theta energy: -20.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -157.735765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.735765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.735765 (E_RNA) where: Base-Base interactions energy: -93.147 where: short stacking energy: -47.216 Base-Backbone interact. energy: -0.002 local terms energy: -64.586330 where: bonds (distance) C4'-P energy: -14.219 bonds (distance) P-C4' energy: -14.163 flat angles C4'-P-C4' energy: -15.657 flat angles P-C4'-P energy: -5.088 tors. eta vs tors. theta energy: -15.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -111.574245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.574245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.574245 (E_RNA) where: Base-Base interactions energy: -49.545 where: short stacking energy: -28.850 Base-Backbone interact. energy: -0.262 local terms energy: -61.767052 where: bonds (distance) C4'-P energy: -14.677 bonds (distance) P-C4' energy: -16.110 flat angles C4'-P-C4' energy: -15.012 flat angles P-C4'-P energy: -11.678 tors. eta vs tors. theta energy: -4.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -109.544855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.544855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.544855 (E_RNA) where: Base-Base interactions energy: -43.616 where: short stacking energy: -39.800 Base-Backbone interact. energy: -0.151 local terms energy: -65.778212 where: bonds (distance) C4'-P energy: -16.408 bonds (distance) P-C4' energy: -14.942 flat angles C4'-P-C4' energy: -13.869 flat angles P-C4'-P energy: -11.205 tors. eta vs tors. theta energy: -9.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -105.719641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.719641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.719641 (E_RNA) where: Base-Base interactions energy: -49.229 where: short stacking energy: -41.252 Base-Backbone interact. energy: -0.713 local terms energy: -55.778047 where: bonds (distance) C4'-P energy: -13.440 bonds (distance) P-C4' energy: -13.795 flat angles C4'-P-C4' energy: -11.042 flat angles P-C4'-P energy: -9.653 tors. eta vs tors. theta energy: -7.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -95.255807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.255807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.255807 (E_RNA) where: Base-Base interactions energy: -43.825 where: short stacking energy: -34.846 Base-Backbone interact. energy: -0.161 local terms energy: -51.269810 where: bonds (distance) C4'-P energy: -14.848 bonds (distance) P-C4' energy: -7.311 flat angles C4'-P-C4' energy: -16.439 flat angles P-C4'-P energy: -8.841 tors. eta vs tors. theta energy: -3.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -75.311584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.311584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.311584 (E_RNA) where: Base-Base interactions energy: -27.920 where: short stacking energy: -18.285 Base-Backbone interact. energy: -0.100 local terms energy: -47.291984 where: bonds (distance) C4'-P energy: -15.192 bonds (distance) P-C4' energy: -12.963 flat angles C4'-P-C4' energy: -17.272 flat angles P-C4'-P energy: -4.930 tors. eta vs tors. theta energy: 3.065 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: 9, replica: 9 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -79.497916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.497916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.497916 (E_RNA) where: Base-Base interactions energy: -28.678 where: short stacking energy: -21.930 Base-Backbone interact. energy: -0.254 local terms energy: -50.565294 where: bonds (distance) C4'-P energy: -12.773 bonds (distance) P-C4' energy: -14.776 flat angles C4'-P-C4' energy: -13.761 flat angles P-C4'-P energy: -8.482 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: 10, replica: 5 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -86.739587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.739587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.739587 (E_RNA) where: Base-Base interactions energy: -35.453 where: short stacking energy: -25.016 Base-Backbone interact. energy: 3.289 local terms energy: -54.575625 where: bonds (distance) C4'-P energy: -15.522 bonds (distance) P-C4' energy: -8.837 flat angles C4'-P-C4' energy: -16.305 flat angles P-C4'-P energy: -11.201 tors. eta vs tors. theta energy: -2.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -192.389721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.389721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.389721 (E_RNA) where: Base-Base interactions energy: -120.554 where: short stacking energy: -70.738 Base-Backbone interact. energy: -0.030 local terms energy: -71.805230 where: bonds (distance) C4'-P energy: -12.343 bonds (distance) P-C4' energy: -15.878 flat angles C4'-P-C4' energy: -15.637 flat angles P-C4'-P energy: -9.687 tors. eta vs tors. theta energy: -18.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -195.218612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.218612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.218612 (E_RNA) where: Base-Base interactions energy: -119.198 where: short stacking energy: -69.848 Base-Backbone interact. energy: -0.001 local terms energy: -76.019906 where: bonds (distance) C4'-P energy: -12.265 bonds (distance) P-C4' energy: -17.982 flat angles C4'-P-C4' energy: -16.847 flat angles P-C4'-P energy: -11.892 tors. eta vs tors. theta energy: -17.034 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: 47 Temperature: 1.000000 Total energy: -166.863720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.863720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.863720 (E_RNA) where: Base-Base interactions energy: -104.057 where: short stacking energy: -61.295 Base-Backbone interact. energy: -0.027 local terms energy: -62.779461 where: bonds (distance) C4'-P energy: -9.457 bonds (distance) P-C4' energy: -13.500 flat angles C4'-P-C4' energy: -14.587 flat angles P-C4'-P energy: -7.494 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: 4, replica: 8 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -104.507517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.507517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.507517 (E_RNA) where: Base-Base interactions energy: -44.329 where: short stacking energy: -43.709 Base-Backbone interact. energy: -0.060 local terms energy: -60.118410 where: bonds (distance) C4'-P energy: -11.788 bonds (distance) P-C4' energy: -15.952 flat angles C4'-P-C4' energy: -15.103 flat angles P-C4'-P energy: -11.104 tors. eta vs tors. theta energy: -6.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -104.383675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.383675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.383675 (E_RNA) where: Base-Base interactions energy: -34.276 where: short stacking energy: -25.326 Base-Backbone interact. energy: -0.027 local terms energy: -70.080190 where: bonds (distance) C4'-P energy: -15.854 bonds (distance) P-C4' energy: -15.737 flat angles C4'-P-C4' energy: -15.455 flat angles P-C4'-P energy: -12.284 tors. eta vs tors. theta energy: -10.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -97.861876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.861876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.861876 (E_RNA) where: Base-Base interactions energy: -45.763 where: short stacking energy: -31.120 Base-Backbone interact. energy: -0.009 local terms energy: -52.089137 where: bonds (distance) C4'-P energy: -12.789 bonds (distance) P-C4' energy: -12.746 flat angles C4'-P-C4' energy: -14.605 flat angles P-C4'-P energy: -8.881 tors. eta vs tors. theta energy: -3.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -96.335752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.335752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.335752 (E_RNA) where: Base-Base interactions energy: -46.185 where: short stacking energy: -42.659 Base-Backbone interact. energy: -0.294 local terms energy: -49.856569 where: bonds (distance) C4'-P energy: -6.755 bonds (distance) P-C4' energy: -11.532 flat angles C4'-P-C4' energy: -12.328 flat angles P-C4'-P energy: -8.614 tors. eta vs tors. theta energy: -10.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -84.661700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.661700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.661700 (E_RNA) where: Base-Base interactions energy: -35.951 where: short stacking energy: -27.563 Base-Backbone interact. energy: -0.167 local terms energy: -48.543955 where: bonds (distance) C4'-P energy: -9.362 bonds (distance) P-C4' energy: -16.105 flat angles C4'-P-C4' energy: -11.258 flat angles P-C4'-P energy: -12.845 tors. eta vs tors. theta energy: 1.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -76.708020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.708020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.708020 (E_RNA) where: Base-Base interactions energy: -33.134 where: short stacking energy: -23.805 Base-Backbone interact. energy: 0.254 local terms energy: -43.827749 where: bonds (distance) C4'-P energy: -13.747 bonds (distance) P-C4' energy: -14.403 flat angles C4'-P-C4' energy: -13.020 flat angles P-C4'-P energy: -6.084 tors. eta vs tors. theta energy: 3.427 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: 5 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -77.518534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.518534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.518534 (E_RNA) where: Base-Base interactions energy: -26.795 where: short stacking energy: -21.684 Base-Backbone interact. energy: -0.239 local terms energy: -50.484112 where: bonds (distance) C4'-P energy: -13.400 bonds (distance) P-C4' energy: -11.362 flat angles C4'-P-C4' energy: -12.227 flat angles P-C4'-P energy: -9.502 tors. eta vs tors. theta energy: -3.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -197.594667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.594667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.594667 (E_RNA) where: Base-Base interactions energy: -121.878 where: short stacking energy: -66.920 Base-Backbone interact. energy: -0.559 local terms energy: -75.158091 where: bonds (distance) C4'-P energy: -15.941 bonds (distance) P-C4' energy: -15.750 flat angles C4'-P-C4' energy: -15.243 flat angles P-C4'-P energy: -10.198 tors. eta vs tors. theta energy: -18.026 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: 48 Temperature: 0.950000 Total energy: -188.861186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.861186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.861186 (E_RNA) where: Base-Base interactions energy: -114.600 where: short stacking energy: -69.586 Base-Backbone interact. energy: -0.025 local terms energy: -74.236309 where: bonds (distance) C4'-P energy: -15.668 bonds (distance) P-C4' energy: -17.237 flat angles C4'-P-C4' energy: -13.893 flat angles P-C4'-P energy: -10.951 tors. eta vs tors. theta energy: -16.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -169.793273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.793273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.793273 (E_RNA) where: Base-Base interactions energy: -104.366 where: short stacking energy: -52.674 Base-Backbone interact. energy: -0.126 local terms energy: -65.301551 where: bonds (distance) C4'-P energy: -10.410 bonds (distance) P-C4' energy: -13.529 flat angles C4'-P-C4' energy: -16.114 flat angles P-C4'-P energy: -10.267 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: 4, replica: 8 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -96.921234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.921234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.921234 (E_RNA) where: Base-Base interactions energy: -31.397 where: short stacking energy: -31.397 Base-Backbone interact. energy: -0.042 local terms energy: -65.482047 where: bonds (distance) C4'-P energy: -12.559 bonds (distance) P-C4' energy: -16.893 flat angles C4'-P-C4' energy: -14.716 flat angles P-C4'-P energy: -13.293 tors. eta vs tors. theta energy: -8.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -103.457553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.457553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.457553 (E_RNA) where: Base-Base interactions energy: -40.669 where: short stacking energy: -40.326 Base-Backbone interact. energy: -0.040 local terms energy: -62.748850 where: bonds (distance) C4'-P energy: -15.928 bonds (distance) P-C4' energy: -17.553 flat angles C4'-P-C4' energy: -17.747 flat angles P-C4'-P energy: -4.360 tors. eta vs tors. theta energy: -7.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -86.189192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.189192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.189192 (E_RNA) where: Base-Base interactions energy: -32.621 where: short stacking energy: -27.106 Base-Backbone interact. energy: -0.710 local terms energy: -52.858579 where: bonds (distance) C4'-P energy: -11.090 bonds (distance) P-C4' energy: -16.422 flat angles C4'-P-C4' energy: -12.323 flat angles P-C4'-P energy: -11.869 tors. eta vs tors. theta energy: -1.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -99.837063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.837063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.837063 (E_RNA) where: Base-Base interactions energy: -44.726 where: short stacking energy: -42.693 Base-Backbone interact. energy: -0.062 local terms energy: -55.049830 where: bonds (distance) C4'-P energy: -10.328 bonds (distance) P-C4' energy: -11.627 flat angles C4'-P-C4' energy: -14.424 flat angles P-C4'-P energy: -11.085 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: 8, replica: 6 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -86.863316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.863316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.863316 (E_RNA) where: Base-Base interactions energy: -27.754 where: short stacking energy: -27.754 Base-Backbone interact. energy: -0.079 local terms energy: -59.030056 where: bonds (distance) C4'-P energy: -15.287 bonds (distance) P-C4' energy: -13.799 flat angles C4'-P-C4' energy: -13.690 flat angles P-C4'-P energy: -11.531 tors. eta vs tors. theta energy: -4.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -72.712193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.712193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.712193 (E_RNA) where: Base-Base interactions energy: -27.950 where: short stacking energy: -27.356 Base-Backbone interact. energy: -1.013 local terms energy: -43.749801 where: bonds (distance) C4'-P energy: -13.862 bonds (distance) P-C4' energy: -13.591 flat angles C4'-P-C4' energy: -6.525 flat angles P-C4'-P energy: -6.011 tors. eta vs tors. theta energy: -3.761 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: 10, replica: 7 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -74.538717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.538717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.538717 (E_RNA) where: Base-Base interactions energy: -27.298 where: short stacking energy: -14.784 Base-Backbone interact. energy: -0.304 local terms energy: -46.936933 where: bonds (distance) C4'-P energy: -12.886 bonds (distance) P-C4' energy: -10.678 flat angles C4'-P-C4' energy: -13.672 flat angles P-C4'-P energy: -9.666 tors. eta vs tors. theta energy: -0.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -203.613219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.613219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.613219 (E_RNA) where: Base-Base interactions energy: -122.822 where: short stacking energy: -72.274 Base-Backbone interact. energy: -0.021 local terms energy: -80.770844 where: bonds (distance) C4'-P energy: -12.919 bonds (distance) P-C4' energy: -12.784 flat angles C4'-P-C4' energy: -17.428 flat angles P-C4'-P energy: -13.609 tors. eta vs tors. theta energy: -24.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -177.045166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.045166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.045166 (E_RNA) where: Base-Base interactions energy: -117.461 where: short stacking energy: -51.236 Base-Backbone interact. energy: 0.289 local terms energy: -59.873774 where: bonds (distance) C4'-P energy: -15.526 bonds (distance) P-C4' energy: -16.828 flat angles C4'-P-C4' energy: -10.224 flat angles P-C4'-P energy: -6.661 tors. eta vs tors. theta energy: -10.633 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: 3, replica: 2 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -184.617010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.617010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.617010 (E_RNA) where: Base-Base interactions energy: -113.244 where: short stacking energy: -58.015 Base-Backbone interact. energy: -0.119 local terms energy: -71.253805 where: bonds (distance) C4'-P energy: -12.009 bonds (distance) P-C4' energy: -16.635 flat angles C4'-P-C4' energy: -16.276 flat angles P-C4'-P energy: -9.771 tors. eta vs tors. theta energy: -16.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -121.033319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.033319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.033319 (E_RNA) where: Base-Base interactions energy: -56.977 where: short stacking energy: -41.225 Base-Backbone interact. energy: 0.530 local terms energy: -64.586352 where: bonds (distance) C4'-P energy: -15.055 bonds (distance) P-C4' energy: -12.897 flat angles C4'-P-C4' energy: -16.855 flat angles P-C4'-P energy: -10.700 tors. eta vs tors. theta energy: -9.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -97.106209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.106209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.106209 (E_RNA) where: Base-Base interactions energy: -35.832 where: short stacking energy: -29.015 Base-Backbone interact. energy: -0.299 local terms energy: -60.975004 where: bonds (distance) C4'-P energy: -15.017 bonds (distance) P-C4' energy: -15.473 flat angles C4'-P-C4' energy: -13.484 flat angles P-C4'-P energy: -9.652 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: 6, replica: 9 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -93.435818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.435818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.435818 (E_RNA) where: Base-Base interactions energy: -31.742 where: short stacking energy: -30.792 Base-Backbone interact. energy: -0.147 local terms energy: -61.546902 where: bonds (distance) C4'-P energy: -15.916 bonds (distance) P-C4' energy: -17.371 flat angles C4'-P-C4' energy: -14.746 flat angles P-C4'-P energy: -7.472 tors. eta vs tors. theta energy: -6.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -89.149555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.149555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.149555 (E_RNA) where: Base-Base interactions energy: -39.506 where: short stacking energy: -34.821 Base-Backbone interact. energy: 0.085 local terms energy: -49.729295 where: bonds (distance) C4'-P energy: -8.869 bonds (distance) P-C4' energy: -15.248 flat angles C4'-P-C4' energy: -14.498 flat angles P-C4'-P energy: -8.357 tors. eta vs tors. theta energy: -2.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -95.639660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.639660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.639660 (E_RNA) where: Base-Base interactions energy: -37.384 where: short stacking energy: -37.584 Base-Backbone interact. energy: -0.019 local terms energy: -58.236911 where: bonds (distance) C4'-P energy: -16.040 bonds (distance) P-C4' energy: -13.035 flat angles C4'-P-C4' energy: -11.238 flat angles P-C4'-P energy: -7.253 tors. eta vs tors. theta energy: -10.672 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: 6 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -80.676948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.676948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.676948 (E_RNA) where: Base-Base interactions energy: -39.497 where: short stacking energy: -27.437 Base-Backbone interact. energy: -0.249 local terms energy: -40.930654 where: bonds (distance) C4'-P energy: -13.720 bonds (distance) P-C4' energy: -11.897 flat angles C4'-P-C4' energy: -11.404 flat angles P-C4'-P energy: -3.070 tors. eta vs tors. theta energy: -0.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -70.092835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -70.092835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -70.092835 (E_RNA) where: Base-Base interactions energy: -35.845 where: short stacking energy: -29.976 Base-Backbone interact. energy: 2.967 local terms energy: -37.214242 where: bonds (distance) C4'-P energy: -15.577 bonds (distance) P-C4' energy: -12.626 flat angles C4'-P-C4' energy: -7.445 flat angles P-C4'-P energy: -3.508 tors. eta vs tors. theta energy: 1.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -197.355897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.355897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.355897 (E_RNA) where: Base-Base interactions energy: -116.060 where: short stacking energy: -69.531 Base-Backbone interact. energy: -0.023 local terms energy: -81.272995 where: bonds (distance) C4'-P energy: -16.248 bonds (distance) P-C4' energy: -15.980 flat angles C4'-P-C4' energy: -14.550 flat angles P-C4'-P energy: -13.342 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: 3 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -176.065668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.065668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.065668 (E_RNA) where: Base-Base interactions energy: -110.060 where: short stacking energy: -54.531 Base-Backbone interact. energy: -0.087 local terms energy: -65.918382 where: bonds (distance) C4'-P energy: -15.754 bonds (distance) P-C4' energy: -10.550 flat angles C4'-P-C4' energy: -15.125 flat angles P-C4'-P energy: -13.133 tors. eta vs tors. theta energy: -11.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -188.986277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.986277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.986277 (E_RNA) where: Base-Base interactions energy: -113.409 where: short stacking energy: -68.208 Base-Backbone interact. energy: -0.004 local terms energy: -75.573227 where: bonds (distance) C4'-P energy: -12.285 bonds (distance) P-C4' energy: -14.435 flat angles C4'-P-C4' energy: -15.454 flat angles P-C4'-P energy: -9.804 tors. eta vs tors. theta energy: -23.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -107.737768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.737768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.737768 (E_RNA) where: Base-Base interactions energy: -41.654 where: short stacking energy: -38.808 Base-Backbone interact. energy: -0.073 local terms energy: -66.010954 where: bonds (distance) C4'-P energy: -15.143 bonds (distance) P-C4' energy: -14.124 flat angles C4'-P-C4' energy: -17.017 flat angles P-C4'-P energy: -12.456 tors. eta vs tors. theta energy: -7.271 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: 5, replica: 9 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -97.665883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.665883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.665883 (E_RNA) where: Base-Base interactions energy: -38.212 where: short stacking energy: -31.605 Base-Backbone interact. energy: -0.066 local terms energy: -59.388619 where: bonds (distance) C4'-P energy: -15.820 bonds (distance) P-C4' energy: -17.150 flat angles C4'-P-C4' energy: -13.707 flat angles P-C4'-P energy: -8.137 tors. eta vs tors. theta energy: -4.574 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: 10 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -91.724034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.724034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.724034 (E_RNA) where: Base-Base interactions energy: -35.578 where: short stacking energy: -27.459 Base-Backbone interact. energy: -0.666 local terms energy: -55.480540 where: bonds (distance) C4'-P energy: -16.318 bonds (distance) P-C4' energy: -15.926 flat angles C4'-P-C4' energy: -11.312 flat angles P-C4'-P energy: -3.916 tors. eta vs tors. theta energy: -8.009 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: 5 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -84.416049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.416049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.416049 (E_RNA) where: Base-Base interactions energy: -31.402 where: short stacking energy: -23.446 Base-Backbone interact. energy: -0.178 local terms energy: -52.835677 where: bonds (distance) C4'-P energy: -15.238 bonds (distance) P-C4' energy: -11.832 flat angles C4'-P-C4' energy: -15.805 flat angles P-C4'-P energy: -5.516 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: 8, replica: 4 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -92.305222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.305222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.305222 (E_RNA) where: Base-Base interactions energy: -47.684 where: short stacking energy: -22.810 Base-Backbone interact. energy: -0.054 local terms energy: -44.567080 where: bonds (distance) C4'-P energy: -15.249 bonds (distance) P-C4' energy: -8.653 flat angles C4'-P-C4' energy: -11.100 flat angles P-C4'-P energy: -5.963 tors. eta vs tors. theta energy: -3.601 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: 7 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -79.127070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.127070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.127070 (E_RNA) where: Base-Base interactions energy: -30.265 where: short stacking energy: -30.061 Base-Backbone interact. energy: -0.141 local terms energy: -48.720931 where: bonds (distance) C4'-P energy: -16.032 bonds (distance) P-C4' energy: -16.482 flat angles C4'-P-C4' energy: -7.211 flat angles P-C4'-P energy: -5.422 tors. eta vs tors. theta energy: -3.575 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: 6 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -83.291304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.291304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.291304 (E_RNA) where: Base-Base interactions energy: -25.319 where: short stacking energy: -25.319 Base-Backbone interact. energy: -0.073 local terms energy: -57.899787 where: bonds (distance) C4'-P energy: -12.210 bonds (distance) P-C4' energy: -16.435 flat angles C4'-P-C4' energy: -11.874 flat angles P-C4'-P energy: -9.177 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: 1, replica: 1 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -202.052747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.052747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.052747 (E_RNA) where: Base-Base interactions energy: -123.626 where: short stacking energy: -69.551 Base-Backbone interact. energy: 0.464 local terms energy: -78.891657 where: bonds (distance) C4'-P energy: -14.376 bonds (distance) P-C4' energy: -15.719 flat angles C4'-P-C4' energy: -17.995 flat angles P-C4'-P energy: -9.802 tors. eta vs tors. theta energy: -21.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -204.229803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.229803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.229803 (E_RNA) where: Base-Base interactions energy: -122.230 where: short stacking energy: -72.549 Base-Backbone interact. energy: -0.018 local terms energy: -81.982011 where: bonds (distance) C4'-P energy: -11.930 bonds (distance) P-C4' energy: -18.644 flat angles C4'-P-C4' energy: -18.337 flat angles P-C4'-P energy: -12.155 tors. eta vs tors. theta energy: -20.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -161.641045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.641045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.641045 (E_RNA) where: Base-Base interactions energy: -100.447 where: short stacking energy: -56.333 Base-Backbone interact. energy: 0.306 local terms energy: -61.500538 where: bonds (distance) C4'-P energy: -11.525 bonds (distance) P-C4' energy: -15.501 flat angles C4'-P-C4' energy: -14.756 flat angles P-C4'-P energy: -7.866 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: 4, replica: 9 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -108.022234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.022234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.022234 (E_RNA) where: Base-Base interactions energy: -46.723 where: short stacking energy: -46.366 Base-Backbone interact. energy: -0.206 local terms energy: -61.093375 where: bonds (distance) C4'-P energy: -15.606 bonds (distance) P-C4' energy: -16.364 flat angles C4'-P-C4' energy: -13.924 flat angles P-C4'-P energy: -9.474 tors. eta vs tors. theta energy: -5.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -106.201732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.201732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.201732 (E_RNA) where: Base-Base interactions energy: -49.788 where: short stacking energy: -37.750 Base-Backbone interact. energy: -0.221 local terms energy: -56.193022 where: bonds (distance) C4'-P energy: -14.885 bonds (distance) P-C4' energy: -14.029 flat angles C4'-P-C4' energy: -11.437 flat angles P-C4'-P energy: -8.469 tors. eta vs tors. theta energy: -7.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -109.354856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.354856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.354856 (E_RNA) where: Base-Base interactions energy: -49.774 where: short stacking energy: -44.765 Base-Backbone interact. energy: -0.017 local terms energy: -59.564250 where: bonds (distance) C4'-P energy: -10.667 bonds (distance) P-C4' energy: -14.987 flat angles C4'-P-C4' energy: -15.757 flat angles P-C4'-P energy: -7.671 tors. eta vs tors. theta energy: -10.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -89.291396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.291396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.291396 (E_RNA) where: Base-Base interactions energy: -33.020 where: short stacking energy: -32.015 Base-Backbone interact. energy: -0.436 local terms energy: -55.836001 where: bonds (distance) C4'-P energy: -13.065 bonds (distance) P-C4' energy: -17.856 flat angles C4'-P-C4' energy: -11.822 flat angles P-C4'-P energy: -7.305 tors. eta vs tors. theta energy: -5.790 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: 7 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -87.317855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.317855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.317855 (E_RNA) where: Base-Base interactions energy: -36.816 where: short stacking energy: -36.816 Base-Backbone interact. energy: 1.747 local terms energy: -52.249179 where: bonds (distance) C4'-P energy: -10.447 bonds (distance) P-C4' energy: -17.007 flat angles C4'-P-C4' energy: -10.826 flat angles P-C4'-P energy: -8.642 tors. eta vs tors. theta energy: -5.328 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: 4 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -78.356269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.356269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.356269 (E_RNA) where: Base-Base interactions energy: -26.422 where: short stacking energy: -26.422 Base-Backbone interact. energy: -0.044 local terms energy: -51.890725 where: bonds (distance) C4'-P energy: -16.420 bonds (distance) P-C4' energy: -12.507 flat angles C4'-P-C4' energy: -13.448 flat angles P-C4'-P energy: -7.757 tors. eta vs tors. theta energy: -1.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -74.945479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.945479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.945479 (E_RNA) where: Base-Base interactions energy: -31.608 where: short stacking energy: -15.505 Base-Backbone interact. energy: 0.295 local terms energy: -43.632597 where: bonds (distance) C4'-P energy: -11.611 bonds (distance) P-C4' energy: -13.224 flat angles C4'-P-C4' energy: -15.206 flat angles P-C4'-P energy: -6.755 tors. eta vs tors. theta energy: 3.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -197.984849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.984849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.984849 (E_RNA) where: Base-Base interactions energy: -118.530 where: short stacking energy: -70.726 Base-Backbone interact. energy: -0.051 local terms energy: -79.403758 where: bonds (distance) C4'-P energy: -11.822 bonds (distance) P-C4' energy: -15.572 flat angles C4'-P-C4' energy: -16.735 flat angles P-C4'-P energy: -13.643 tors. eta vs tors. theta energy: -21.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -202.009416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.009416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.009416 (E_RNA) where: Base-Base interactions energy: -125.475 where: short stacking energy: -65.249 Base-Backbone interact. energy: -0.342 local terms energy: -76.193105 where: bonds (distance) C4'-P energy: -13.013 bonds (distance) P-C4' energy: -16.153 flat angles C4'-P-C4' energy: -16.973 flat angles P-C4'-P energy: -10.782 tors. eta vs tors. theta energy: -19.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -178.693550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.693550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.693550 (E_RNA) where: Base-Base interactions energy: -106.174 where: short stacking energy: -63.049 Base-Backbone interact. energy: 1.645 local terms energy: -74.164124 where: bonds (distance) C4'-P energy: -12.690 bonds (distance) P-C4' energy: -16.226 flat angles C4'-P-C4' energy: -16.845 flat angles P-C4'-P energy: -10.526 tors. eta vs tors. theta energy: -17.877 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: 9 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -115.113959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.113959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.113959 (E_RNA) where: Base-Base interactions energy: -54.951 where: short stacking energy: -45.625 Base-Backbone interact. energy: -0.001 local terms energy: -60.161166 where: bonds (distance) C4'-P energy: -14.148 bonds (distance) P-C4' energy: -15.082 flat angles C4'-P-C4' energy: -12.607 flat angles P-C4'-P energy: -9.794 tors. eta vs tors. theta energy: -8.530 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: 5 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -101.428827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.428827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.428827 (E_RNA) where: Base-Base interactions energy: -42.008 where: short stacking energy: -36.357 Base-Backbone interact. energy: -0.009 local terms energy: -59.411960 where: bonds (distance) C4'-P energy: -16.420 bonds (distance) P-C4' energy: -15.290 flat angles C4'-P-C4' energy: -12.204 flat angles P-C4'-P energy: -8.988 tors. eta vs tors. theta energy: -6.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -104.326278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.326278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.326278 (E_RNA) where: Base-Base interactions energy: -46.086 where: short stacking energy: -35.003 Base-Backbone interact. energy: -0.023 local terms energy: -58.217162 where: bonds (distance) C4'-P energy: -15.402 bonds (distance) P-C4' energy: -13.726 flat angles C4'-P-C4' energy: -14.003 flat angles P-C4'-P energy: -10.724 tors. eta vs tors. theta energy: -4.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -108.454509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.454509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.454509 (E_RNA) where: Base-Base interactions energy: -51.708 where: short stacking energy: -50.079 Base-Backbone interact. energy: 0.011 local terms energy: -56.758025 where: bonds (distance) C4'-P energy: -9.169 bonds (distance) P-C4' energy: -13.707 flat angles C4'-P-C4' energy: -15.235 flat angles P-C4'-P energy: -6.330 tors. eta vs tors. theta energy: -12.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -90.213696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.213696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.213696 (E_RNA) where: Base-Base interactions energy: -41.970 where: short stacking energy: -32.492 Base-Backbone interact. energy: 1.292 local terms energy: -49.535391 where: bonds (distance) C4'-P energy: -11.867 bonds (distance) P-C4' energy: -11.775 flat angles C4'-P-C4' energy: -12.727 flat angles P-C4'-P energy: -9.872 tors. eta vs tors. theta energy: -3.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -79.907740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.907740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.907740 (E_RNA) where: Base-Base interactions energy: -34.199 where: short stacking energy: -32.094 Base-Backbone interact. energy: -0.411 local terms energy: -45.297577 where: bonds (distance) C4'-P energy: -15.477 bonds (distance) P-C4' energy: -11.802 flat angles C4'-P-C4' energy: -10.208 flat angles P-C4'-P energy: -3.348 tors. eta vs tors. theta energy: -4.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -95.607467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.607467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.607467 (E_RNA) where: Base-Base interactions energy: -41.560 where: short stacking energy: -32.976 Base-Backbone interact. energy: -0.419 local terms energy: -53.628344 where: bonds (distance) C4'-P energy: -11.913 bonds (distance) P-C4' energy: -9.130 flat angles C4'-P-C4' energy: -13.535 flat angles P-C4'-P energy: -10.111 tors. eta vs tors. theta energy: -8.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -195.690188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.690188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.690188 (E_RNA) where: Base-Base interactions energy: -117.504 where: short stacking energy: -71.600 Base-Backbone interact. energy: -0.001 local terms energy: -78.185606 where: bonds (distance) C4'-P energy: -16.430 bonds (distance) P-C4' energy: -14.055 flat angles C4'-P-C4' energy: -16.058 flat angles P-C4'-P energy: -13.196 tors. eta vs tors. theta energy: -18.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -198.296890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.296890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.296890 (E_RNA) where: Base-Base interactions energy: -126.688 where: short stacking energy: -63.408 Base-Backbone interact. energy: 0.855 local terms energy: -72.463562 where: bonds (distance) C4'-P energy: -12.007 bonds (distance) P-C4' energy: -16.844 flat angles C4'-P-C4' energy: -16.603 flat angles P-C4'-P energy: -10.821 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: 3, replica: 3 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -178.629856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.629856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.629856 (E_RNA) where: Base-Base interactions energy: -107.861 where: short stacking energy: -59.022 Base-Backbone interact. energy: -0.081 local terms energy: -70.687856 where: bonds (distance) C4'-P energy: -13.129 bonds (distance) P-C4' energy: -16.495 flat angles C4'-P-C4' energy: -13.294 flat angles P-C4'-P energy: -11.906 tors. eta vs tors. theta energy: -15.865 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: 9 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -110.774951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.774951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.774951 (E_RNA) where: Base-Base interactions energy: -51.729 where: short stacking energy: -44.966 Base-Backbone interact. energy: 1.195 local terms energy: -60.241745 where: bonds (distance) C4'-P energy: -14.541 bonds (distance) P-C4' energy: -16.377 flat angles C4'-P-C4' energy: -13.221 flat angles P-C4'-P energy: -8.546 tors. eta vs tors. theta energy: -7.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -115.576930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.576930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.576930 (E_RNA) where: Base-Base interactions energy: -56.042 where: short stacking energy: -39.143 Base-Backbone interact. energy: -0.104 local terms energy: -59.430930 where: bonds (distance) C4'-P energy: -14.600 bonds (distance) P-C4' energy: -16.818 flat angles C4'-P-C4' energy: -14.500 flat angles P-C4'-P energy: -7.513 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: 6, replica: 7 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -94.273239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.273239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.273239 (E_RNA) where: Base-Base interactions energy: -41.387 where: short stacking energy: -41.387 Base-Backbone interact. energy: -0.624 local terms energy: -52.262251 where: bonds (distance) C4'-P energy: -13.357 bonds (distance) P-C4' energy: -9.380 flat angles C4'-P-C4' energy: -16.008 flat angles P-C4'-P energy: -9.681 tors. eta vs tors. theta energy: -3.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -92.535554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.535554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.535554 (E_RNA) where: Base-Base interactions energy: -40.150 where: short stacking energy: -26.741 Base-Backbone interact. energy: -1.013 local terms energy: -51.372580 where: bonds (distance) C4'-P energy: -14.122 bonds (distance) P-C4' energy: -15.860 flat angles C4'-P-C4' energy: -13.289 flat angles P-C4'-P energy: -7.474 tors. eta vs tors. theta energy: -0.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -84.214483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.214483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.214483 (E_RNA) where: Base-Base interactions energy: -32.229 where: short stacking energy: -25.657 Base-Backbone interact. energy: 0.049 local terms energy: -52.034125 where: bonds (distance) C4'-P energy: -14.728 bonds (distance) P-C4' energy: -11.824 flat angles C4'-P-C4' energy: -15.501 flat angles P-C4'-P energy: -9.040 tors. eta vs tors. theta energy: -0.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -80.337917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.337917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.337917 (E_RNA) where: Base-Base interactions energy: -33.032 where: short stacking energy: -27.416 Base-Backbone interact. energy: -0.162 local terms energy: -47.144062 where: bonds (distance) C4'-P energy: -14.425 bonds (distance) P-C4' energy: -12.200 flat angles C4'-P-C4' energy: -8.970 flat angles P-C4'-P energy: -6.167 tors. eta vs tors. theta energy: -5.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -76.305552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.305552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.305552 (E_RNA) where: Base-Base interactions energy: -32.586 where: short stacking energy: -19.400 Base-Backbone interact. energy: -0.178 local terms energy: -43.541948 where: bonds (distance) C4'-P energy: -15.163 bonds (distance) P-C4' energy: -10.084 flat angles C4'-P-C4' energy: -10.847 flat angles P-C4'-P energy: -11.303 tors. eta vs tors. theta energy: 3.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -203.157159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.157159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.157159 (E_RNA) where: Base-Base interactions energy: -124.897 where: short stacking energy: -73.801 Base-Backbone interact. energy: 0.436 local terms energy: -78.695586 where: bonds (distance) C4'-P energy: -16.400 bonds (distance) P-C4' energy: -14.332 flat angles C4'-P-C4' energy: -15.760 flat angles P-C4'-P energy: -13.161 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: 2, replica: 2 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -198.184261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.184261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.184261 (E_RNA) where: Base-Base interactions energy: -118.142 where: short stacking energy: -75.687 Base-Backbone interact. energy: 0.349 local terms energy: -80.391315 where: bonds (distance) C4'-P energy: -14.881 bonds (distance) P-C4' energy: -15.346 flat angles C4'-P-C4' energy: -16.418 flat angles P-C4'-P energy: -14.549 tors. eta vs tors. theta energy: -19.197 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: 3 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -169.804096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.804096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.804096 (E_RNA) where: Base-Base interactions energy: -101.834 where: short stacking energy: -56.397 Base-Backbone interact. energy: -0.003 local terms energy: -67.966722 where: bonds (distance) C4'-P energy: -11.656 bonds (distance) P-C4' energy: -13.937 flat angles C4'-P-C4' energy: -15.715 flat angles P-C4'-P energy: -11.276 tors. eta vs tors. theta energy: -15.384 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: 9 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -98.924074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.924074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.924074 (E_RNA) where: Base-Base interactions energy: -38.690 where: short stacking energy: -27.597 Base-Backbone interact. energy: -0.159 local terms energy: -60.074850 where: bonds (distance) C4'-P energy: -16.384 bonds (distance) P-C4' energy: -13.137 flat angles C4'-P-C4' energy: -14.742 flat angles P-C4'-P energy: -11.394 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: 5, replica: 5 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -112.593419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.593419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.593419 (E_RNA) where: Base-Base interactions energy: -55.247 where: short stacking energy: -35.764 Base-Backbone interact. energy: -0.538 local terms energy: -56.808131 where: bonds (distance) C4'-P energy: -10.233 bonds (distance) P-C4' energy: -16.287 flat angles C4'-P-C4' energy: -13.047 flat angles P-C4'-P energy: -7.291 tors. eta vs tors. theta energy: -9.951 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: 7 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -95.985790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.985790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.985790 (E_RNA) where: Base-Base interactions energy: -36.291 where: short stacking energy: -35.129 Base-Backbone interact. energy: -0.194 local terms energy: -59.501409 where: bonds (distance) C4'-P energy: -14.351 bonds (distance) P-C4' energy: -11.340 flat angles C4'-P-C4' energy: -15.503 flat angles P-C4'-P energy: -11.205 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: 7, replica: 6 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -90.941984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.941984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.941984 (E_RNA) where: Base-Base interactions energy: -29.379 where: short stacking energy: -27.343 Base-Backbone interact. energy: -0.004 local terms energy: -61.558943 where: bonds (distance) C4'-P energy: -14.620 bonds (distance) P-C4' energy: -15.716 flat angles C4'-P-C4' energy: -16.047 flat angles P-C4'-P energy: -6.982 tors. eta vs tors. theta energy: -8.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -96.118097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.118097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.118097 (E_RNA) where: Base-Base interactions energy: -35.219 where: short stacking energy: -34.456 Base-Backbone interact. energy: -0.116 local terms energy: -60.783113 where: bonds (distance) C4'-P energy: -16.430 bonds (distance) P-C4' energy: -10.345 flat angles C4'-P-C4' energy: -17.312 flat angles P-C4'-P energy: -9.646 tors. eta vs tors. theta energy: -7.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -97.658033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.658033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.658033 (E_RNA) where: Base-Base interactions energy: -52.384 where: short stacking energy: -17.662 Base-Backbone interact. energy: 0.916 local terms energy: -46.190010 where: bonds (distance) C4'-P energy: -13.403 bonds (distance) P-C4' energy: -13.549 flat angles C4'-P-C4' energy: -16.027 flat angles P-C4'-P energy: -5.154 tors. eta vs tors. theta energy: 1.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -80.626241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.626241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.626241 (E_RNA) where: Base-Base interactions energy: -35.442 where: short stacking energy: -32.702 Base-Backbone interact. energy: -0.403 local terms energy: -44.781352 where: bonds (distance) C4'-P energy: -14.191 bonds (distance) P-C4' energy: -13.194 flat angles C4'-P-C4' energy: -10.172 flat angles P-C4'-P energy: -7.323 tors. eta vs tors. theta energy: 0.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -198.914566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.914566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.914566 (E_RNA) where: Base-Base interactions energy: -117.703 where: short stacking energy: -72.479 Base-Backbone interact. energy: -0.070 local terms energy: -81.142251 where: bonds (distance) C4'-P energy: -13.936 bonds (distance) P-C4' energy: -16.764 flat angles C4'-P-C4' energy: -16.983 flat angles P-C4'-P energy: -11.207 tors. eta vs tors. theta energy: -22.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -176.740975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.740975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.740975 (E_RNA) where: Base-Base interactions energy: -106.471 where: short stacking energy: -58.946 Base-Backbone interact. energy: -0.047 local terms energy: -70.222446 where: bonds (distance) C4'-P energy: -16.387 bonds (distance) P-C4' energy: -12.792 flat angles C4'-P-C4' energy: -14.239 flat angles P-C4'-P energy: -10.612 tors. eta vs tors. theta energy: -16.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -182.775569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.775569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.775569 (E_RNA) where: Base-Base interactions energy: -111.237 where: short stacking energy: -56.548 Base-Backbone interact. energy: -0.056 local terms energy: -71.482165 where: bonds (distance) C4'-P energy: -15.531 bonds (distance) P-C4' energy: -13.813 flat angles C4'-P-C4' energy: -12.927 flat angles P-C4'-P energy: -9.756 tors. eta vs tors. theta energy: -19.455 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: 5 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -111.824893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.824893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.824893 (E_RNA) where: Base-Base interactions energy: -55.677 where: short stacking energy: -41.598 Base-Backbone interact. energy: -0.048 local terms energy: -56.100358 where: bonds (distance) C4'-P energy: -14.157 bonds (distance) P-C4' energy: -15.611 flat angles C4'-P-C4' energy: -13.637 flat angles P-C4'-P energy: -2.151 tors. eta vs tors. theta energy: -10.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -113.296318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.296318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.296318 (E_RNA) where: Base-Base interactions energy: -59.708 where: short stacking energy: -37.097 Base-Backbone interact. energy: -0.536 local terms energy: -53.052262 where: bonds (distance) C4'-P energy: -10.997 bonds (distance) P-C4' energy: -17.072 flat angles C4'-P-C4' energy: -11.699 flat angles P-C4'-P energy: -6.450 tors. eta vs tors. theta energy: -6.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -103.131414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.131414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.131414 (E_RNA) where: Base-Base interactions energy: -39.558 where: short stacking energy: -40.358 Base-Backbone interact. energy: -0.020 local terms energy: -63.553421 where: bonds (distance) C4'-P energy: -13.060 bonds (distance) P-C4' energy: -18.472 flat angles C4'-P-C4' energy: -13.675 flat angles P-C4'-P energy: -9.333 tors. eta vs tors. theta energy: -9.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -88.374861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.374861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.374861 (E_RNA) where: Base-Base interactions energy: -47.468 where: short stacking energy: -19.412 Base-Backbone interact. energy: -0.070 local terms energy: -40.836387 where: bonds (distance) C4'-P energy: -14.782 bonds (distance) P-C4' energy: -15.445 flat angles C4'-P-C4' energy: -8.433 flat angles P-C4'-P energy: -5.043 tors. eta vs tors. theta energy: 2.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -96.113040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.113040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.113040 (E_RNA) where: Base-Base interactions energy: -40.984 where: short stacking energy: -26.687 Base-Backbone interact. energy: -0.096 local terms energy: -55.032345 where: bonds (distance) C4'-P energy: -15.738 bonds (distance) P-C4' energy: -14.829 flat angles C4'-P-C4' energy: -17.025 flat angles P-C4'-P energy: -5.654 tors. eta vs tors. theta energy: -1.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -80.942938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.942938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.942938 (E_RNA) where: Base-Base interactions energy: -23.694 where: short stacking energy: -21.231 Base-Backbone interact. energy: -0.899 local terms energy: -56.349750 where: bonds (distance) C4'-P energy: -12.256 bonds (distance) P-C4' energy: -14.458 flat angles C4'-P-C4' energy: -13.757 flat angles P-C4'-P energy: -12.894 tors. eta vs tors. theta energy: -2.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -75.227103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.227103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.227103 (E_RNA) where: Base-Base interactions energy: -32.983 where: short stacking energy: -23.422 Base-Backbone interact. energy: -0.234 local terms energy: -42.009758 where: bonds (distance) C4'-P energy: -14.356 bonds (distance) P-C4' energy: -8.651 flat angles C4'-P-C4' energy: -12.741 flat angles P-C4'-P energy: -6.146 tors. eta vs tors. theta energy: -0.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -190.781527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.781527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.781527 (E_RNA) where: Base-Base interactions energy: -113.006 where: short stacking energy: -61.624 Base-Backbone interact. energy: -0.089 local terms energy: -77.686581 where: bonds (distance) C4'-P energy: -14.670 bonds (distance) P-C4' energy: -16.395 flat angles C4'-P-C4' energy: -14.924 flat angles P-C4'-P energy: -10.438 tors. eta vs tors. theta energy: -21.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -193.920770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.920770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.920770 (E_RNA) where: Base-Base interactions energy: -125.662 where: short stacking energy: -56.646 Base-Backbone interact. energy: -0.369 local terms energy: -67.889148 where: bonds (distance) C4'-P energy: -14.136 bonds (distance) P-C4' energy: -11.333 flat angles C4'-P-C4' energy: -17.378 flat angles P-C4'-P energy: -9.901 tors. eta vs tors. theta energy: -15.141 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: 3, replica: 2 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -198.878347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.878347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.878347 (E_RNA) where: Base-Base interactions energy: -124.866 where: short stacking energy: -68.642 Base-Backbone interact. energy: -0.003 local terms energy: -74.009899 where: bonds (distance) C4'-P energy: -15.266 bonds (distance) P-C4' energy: -15.601 flat angles C4'-P-C4' energy: -17.979 flat angles P-C4'-P energy: -7.875 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: 4, replica: 5 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -137.492243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.492243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.492243 (E_RNA) where: Base-Base interactions energy: -77.119 where: short stacking energy: -45.272 Base-Backbone interact. energy: -0.008 local terms energy: -60.364584 where: bonds (distance) C4'-P energy: -11.316 bonds (distance) P-C4' energy: -11.186 flat angles C4'-P-C4' energy: -16.329 flat angles P-C4'-P energy: -9.211 tors. eta vs tors. theta energy: -12.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -114.790893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.790893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.790893 (E_RNA) where: Base-Base interactions energy: -54.259 where: short stacking energy: -37.016 Base-Backbone interact. energy: -0.272 local terms energy: -60.259584 where: bonds (distance) C4'-P energy: -13.725 bonds (distance) P-C4' energy: -13.258 flat angles C4'-P-C4' energy: -15.952 flat angles P-C4'-P energy: -7.825 tors. eta vs tors. theta energy: -9.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -90.768195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.768195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.768195 (E_RNA) where: Base-Base interactions energy: -32.463 where: short stacking energy: -30.457 Base-Backbone interact. energy: -0.671 local terms energy: -57.634516 where: bonds (distance) C4'-P energy: -15.454 bonds (distance) P-C4' energy: -16.945 flat angles C4'-P-C4' energy: -9.454 flat angles P-C4'-P energy: -7.360 tors. eta vs tors. theta energy: -8.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -91.543096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.543096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.543096 (E_RNA) where: Base-Base interactions energy: -45.480 where: short stacking energy: -27.007 Base-Backbone interact. energy: -0.036 local terms energy: -46.026634 where: bonds (distance) C4'-P energy: -12.040 bonds (distance) P-C4' energy: -13.459 flat angles C4'-P-C4' energy: -6.631 flat angles P-C4'-P energy: -9.184 tors. eta vs tors. theta energy: -4.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -75.656054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.656054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.656054 (E_RNA) where: Base-Base interactions energy: -26.011 where: short stacking energy: -21.660 Base-Backbone interact. energy: 3.584 local terms energy: -53.229373 where: bonds (distance) C4'-P energy: -12.617 bonds (distance) P-C4' energy: -15.565 flat angles C4'-P-C4' energy: -14.772 flat angles P-C4'-P energy: -10.104 tors. eta vs tors. theta energy: -0.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -74.294051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.294051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.294051 (E_RNA) where: Base-Base interactions energy: -28.831 where: short stacking energy: -28.831 Base-Backbone interact. energy: 0.246 local terms energy: -45.709039 where: bonds (distance) C4'-P energy: -14.166 bonds (distance) P-C4' energy: -14.193 flat angles C4'-P-C4' energy: -8.966 flat angles P-C4'-P energy: -3.652 tors. eta vs tors. theta energy: -4.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -72.826725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.826725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.826725 (E_RNA) where: Base-Base interactions energy: -24.432 where: short stacking energy: -19.102 Base-Backbone interact. energy: -0.249 local terms energy: -48.146277 where: bonds (distance) C4'-P energy: -11.812 bonds (distance) P-C4' energy: -16.364 flat angles C4'-P-C4' energy: -12.861 flat angles P-C4'-P energy: -4.167 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: 3 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -191.732106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.732106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.732106 (E_RNA) where: Base-Base interactions energy: -122.655 where: short stacking energy: -64.706 Base-Backbone interact. energy: -0.334 local terms energy: -68.742923 where: bonds (distance) C4'-P energy: -11.673 bonds (distance) P-C4' energy: -18.105 flat angles C4'-P-C4' energy: -14.728 flat angles P-C4'-P energy: -7.195 tors. eta vs tors. theta energy: -17.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -189.240335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.240335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.240335 (E_RNA) where: Base-Base interactions energy: -113.234 where: short stacking energy: -63.916 Base-Backbone interact. energy: -0.002 local terms energy: -76.004911 where: bonds (distance) C4'-P energy: -11.763 bonds (distance) P-C4' energy: -15.575 flat angles C4'-P-C4' energy: -18.649 flat angles P-C4'-P energy: -13.648 tors. eta vs tors. theta energy: -16.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -189.325008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.325008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.325008 (E_RNA) where: Base-Base interactions energy: -113.550 where: short stacking energy: -68.231 Base-Backbone interact. energy: -0.592 local terms energy: -75.182895 where: bonds (distance) C4'-P energy: -15.076 bonds (distance) P-C4' energy: -12.747 flat angles C4'-P-C4' energy: -17.145 flat angles P-C4'-P energy: -11.232 tors. eta vs tors. theta energy: -18.984 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: 9 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -125.045688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.045688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.045688 (E_RNA) where: Base-Base interactions energy: -62.165 where: short stacking energy: -40.365 Base-Backbone interact. energy: -0.451 local terms energy: -62.430092 where: bonds (distance) C4'-P energy: -13.714 bonds (distance) P-C4' energy: -17.684 flat angles C4'-P-C4' energy: -13.710 flat angles P-C4'-P energy: -9.841 tors. eta vs tors. theta energy: -7.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -136.566284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.566284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.566284 (E_RNA) where: Base-Base interactions energy: -74.030 where: short stacking energy: -52.878 Base-Backbone interact. energy: -0.066 local terms energy: -62.470360 where: bonds (distance) C4'-P energy: -16.148 bonds (distance) P-C4' energy: -16.424 flat angles C4'-P-C4' energy: -15.904 flat angles P-C4'-P energy: -2.455 tors. eta vs tors. theta energy: -11.539 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: 10 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -95.439857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.439857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.439857 (E_RNA) where: Base-Base interactions energy: -40.178 where: short stacking energy: -36.526 Base-Backbone interact. energy: -0.689 local terms energy: -54.573392 where: bonds (distance) C4'-P energy: -9.260 bonds (distance) P-C4' energy: -16.294 flat angles C4'-P-C4' energy: -14.834 flat angles P-C4'-P energy: -8.697 tors. eta vs tors. theta energy: -5.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -86.148494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.148494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.148494 (E_RNA) where: Base-Base interactions energy: -25.967 where: short stacking energy: -25.256 Base-Backbone interact. energy: -0.526 local terms energy: -59.655293 where: bonds (distance) C4'-P energy: -15.623 bonds (distance) P-C4' energy: -15.386 flat angles C4'-P-C4' energy: -12.400 flat angles P-C4'-P energy: -11.025 tors. eta vs tors. theta energy: -5.221 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: 4 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -81.951925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.951925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.951925 (E_RNA) where: Base-Base interactions energy: -27.868 where: short stacking energy: -27.868 Base-Backbone interact. energy: -0.016 local terms energy: -54.068207 where: bonds (distance) C4'-P energy: -12.821 bonds (distance) P-C4' energy: -14.513 flat angles C4'-P-C4' energy: -13.157 flat angles P-C4'-P energy: -7.438 tors. eta vs tors. theta energy: -6.140 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: 57 Temperature: 1.300000 Total energy: -82.445372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.445372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.445372 (E_RNA) where: Base-Base interactions energy: -35.671 where: short stacking energy: -33.917 Base-Backbone interact. energy: -0.143 local terms energy: -46.631327 where: bonds (distance) C4'-P energy: -13.776 bonds (distance) P-C4' energy: -11.664 flat angles C4'-P-C4' energy: -16.454 flat angles P-C4'-P energy: -4.541 tors. eta vs tors. theta energy: -0.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -74.914561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.914561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.914561 (E_RNA) where: Base-Base interactions energy: -28.916 where: short stacking energy: -21.427 Base-Backbone interact. energy: -1.538 local terms energy: -44.460847 where: bonds (distance) C4'-P energy: -13.651 bonds (distance) P-C4' energy: -10.088 flat angles C4'-P-C4' energy: -12.061 flat angles P-C4'-P energy: -6.614 tors. eta vs tors. theta energy: -2.046 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: 3 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -192.225697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.225697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.225697 (E_RNA) where: Base-Base interactions energy: -120.825 where: short stacking energy: -59.153 Base-Backbone interact. energy: -0.123 local terms energy: -71.277183 where: bonds (distance) C4'-P energy: -15.614 bonds (distance) P-C4' energy: -12.507 flat angles C4'-P-C4' energy: -17.628 flat angles P-C4'-P energy: -12.063 tors. eta vs tors. theta energy: -13.465 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: 2 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -184.798585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.798585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.798585 (E_RNA) where: Base-Base interactions energy: -111.607 where: short stacking energy: -67.068 Base-Backbone interact. energy: -0.006 local terms energy: -73.186424 where: bonds (distance) C4'-P energy: -11.512 bonds (distance) P-C4' energy: -14.914 flat angles C4'-P-C4' energy: -14.678 flat angles P-C4'-P energy: -11.121 tors. eta vs tors. theta energy: -20.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -194.902229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.902229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.902229 (E_RNA) where: Base-Base interactions energy: -123.781 where: short stacking energy: -63.846 Base-Backbone interact. energy: -0.029 local terms energy: -71.092421 where: bonds (distance) C4'-P energy: -15.416 bonds (distance) P-C4' energy: -11.944 flat angles C4'-P-C4' energy: -15.228 flat angles P-C4'-P energy: -12.758 tors. eta vs tors. theta energy: -15.747 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: 9 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -113.358023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.358023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.358023 (E_RNA) where: Base-Base interactions energy: -48.309 where: short stacking energy: -47.652 Base-Backbone interact. energy: -0.393 local terms energy: -64.655197 where: bonds (distance) C4'-P energy: -12.015 bonds (distance) P-C4' energy: -17.759 flat angles C4'-P-C4' energy: -15.248 flat angles P-C4'-P energy: -9.585 tors. eta vs tors. theta energy: -10.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -100.831450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.831450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.831450 (E_RNA) where: Base-Base interactions energy: -44.278 where: short stacking energy: -37.313 Base-Backbone interact. energy: -0.109 local terms energy: -56.444390 where: bonds (distance) C4'-P energy: -13.713 bonds (distance) P-C4' energy: -14.685 flat angles C4'-P-C4' energy: -14.771 flat angles P-C4'-P energy: -9.871 tors. eta vs tors. theta energy: -3.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -89.565868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.565868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.565868 (E_RNA) where: Base-Base interactions energy: -28.200 where: short stacking energy: -25.099 Base-Backbone interact. energy: 1.985 local terms energy: -63.351102 where: bonds (distance) C4'-P energy: -14.831 bonds (distance) P-C4' energy: -16.093 flat angles C4'-P-C4' energy: -14.200 flat angles P-C4'-P energy: -11.897 tors. eta vs tors. theta energy: -6.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -91.352037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.352037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.352037 (E_RNA) where: Base-Base interactions energy: -41.067 where: short stacking energy: -31.486 Base-Backbone interact. energy: -0.149 local terms energy: -50.135976 where: bonds (distance) C4'-P energy: -13.810 bonds (distance) P-C4' energy: -14.375 flat angles C4'-P-C4' energy: -14.949 flat angles P-C4'-P energy: -4.714 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: 8, replica: 6 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -90.486068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.486068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.486068 (E_RNA) where: Base-Base interactions energy: -40.144 where: short stacking energy: -40.144 Base-Backbone interact. energy: -0.259 local terms energy: -50.082753 where: bonds (distance) C4'-P energy: -13.842 bonds (distance) P-C4' energy: -13.539 flat angles C4'-P-C4' energy: -7.187 flat angles P-C4'-P energy: -9.327 tors. eta vs tors. theta energy: -6.188 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: 7 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -82.103446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.103446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.103446 (E_RNA) where: Base-Base interactions energy: -25.949 where: short stacking energy: -25.822 Base-Backbone interact. energy: -0.105 local terms energy: -56.049205 where: bonds (distance) C4'-P energy: -14.289 bonds (distance) P-C4' energy: -13.282 flat angles C4'-P-C4' energy: -12.674 flat angles P-C4'-P energy: -8.257 tors. eta vs tors. theta energy: -7.547 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: 10, replica: 8 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -79.602394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.602394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.602394 (E_RNA) where: Base-Base interactions energy: -30.173 where: short stacking energy: -24.976 Base-Backbone interact. energy: -0.153 local terms energy: -49.276146 where: bonds (distance) C4'-P energy: -11.780 bonds (distance) P-C4' energy: -15.879 flat angles C4'-P-C4' energy: -12.488 flat angles P-C4'-P energy: -6.489 tors. eta vs tors. theta energy: -2.639 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: 3 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -180.214741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.214741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.214741 (E_RNA) where: Base-Base interactions energy: -117.325 where: short stacking energy: -61.825 Base-Backbone interact. energy: -0.116 local terms energy: -62.773786 where: bonds (distance) C4'-P energy: -12.988 bonds (distance) P-C4' energy: -17.513 flat angles C4'-P-C4' energy: -17.261 flat angles P-C4'-P energy: -2.634 tors. eta vs tors. theta energy: -12.378 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: 2, replica: 2 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -206.708122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.708122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.708122 (E_RNA) where: Base-Base interactions energy: -134.589 where: short stacking energy: -68.880 Base-Backbone interact. energy: -0.172 local terms energy: -71.947386 where: bonds (distance) C4'-P energy: -16.161 bonds (distance) P-C4' energy: -15.321 flat angles C4'-P-C4' energy: -15.992 flat angles P-C4'-P energy: -9.435 tors. eta vs tors. theta energy: -15.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -189.505408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.505408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.505408 (E_RNA) where: Base-Base interactions energy: -119.720 where: short stacking energy: -70.169 Base-Backbone interact. energy: -1.442 local terms energy: -68.344000 where: bonds (distance) C4'-P energy: -12.865 bonds (distance) P-C4' energy: -12.336 flat angles C4'-P-C4' energy: -15.168 flat angles P-C4'-P energy: -7.946 tors. eta vs tors. theta energy: -20.028 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: 9 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -128.762824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.762824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.762824 (E_RNA) where: Base-Base interactions energy: -62.789 where: short stacking energy: -42.468 Base-Backbone interact. energy: -0.150 local terms energy: -65.823610 where: bonds (distance) C4'-P energy: -15.320 bonds (distance) P-C4' energy: -16.265 flat angles C4'-P-C4' energy: -14.645 flat angles P-C4'-P energy: -10.174 tors. eta vs tors. theta energy: -9.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -101.093272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.093272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.093272 (E_RNA) where: Base-Base interactions energy: -45.350 where: short stacking energy: -39.822 Base-Backbone interact. energy: -0.261 local terms energy: -55.482175 where: bonds (distance) C4'-P energy: -13.056 bonds (distance) P-C4' energy: -13.790 flat angles C4'-P-C4' energy: -12.847 flat angles P-C4'-P energy: -6.006 tors. eta vs tors. theta energy: -9.783 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: 6, replica: 4 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -86.767191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.767191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.767191 (E_RNA) where: Base-Base interactions energy: -38.180 where: short stacking energy: -33.835 Base-Backbone interact. energy: 1.011 local terms energy: -49.598949 where: bonds (distance) C4'-P energy: -13.651 bonds (distance) P-C4' energy: -12.637 flat angles C4'-P-C4' energy: -12.845 flat angles P-C4'-P energy: -10.029 tors. eta vs tors. theta energy: -0.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -82.052229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.052229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.052229 (E_RNA) where: Base-Base interactions energy: -32.056 where: short stacking energy: -32.056 Base-Backbone interact. energy: -0.102 local terms energy: -49.893995 where: bonds (distance) C4'-P energy: -10.972 bonds (distance) P-C4' energy: -14.679 flat angles C4'-P-C4' energy: -11.083 flat angles P-C4'-P energy: -8.951 tors. eta vs tors. theta energy: -4.208 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: 8, replica: 6 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -92.554017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.554017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.554017 (E_RNA) where: Base-Base interactions energy: -41.134 where: short stacking energy: -40.110 Base-Backbone interact. energy: -0.007 local terms energy: -51.413000 where: bonds (distance) C4'-P energy: -4.208 bonds (distance) P-C4' energy: -15.783 flat angles C4'-P-C4' energy: -15.264 flat angles P-C4'-P energy: -9.872 tors. eta vs tors. theta energy: -6.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -86.294087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.294087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.294087 (E_RNA) where: Base-Base interactions energy: -35.163 where: short stacking energy: -28.480 Base-Backbone interact. energy: 2.394 local terms energy: -53.525559 where: bonds (distance) C4'-P energy: -15.974 bonds (distance) P-C4' energy: -14.955 flat angles C4'-P-C4' energy: -11.325 flat angles P-C4'-P energy: -9.651 tors. eta vs tors. theta energy: -1.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -79.562203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.562203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.562203 (E_RNA) where: Base-Base interactions energy: -33.767 where: short stacking energy: -23.192 Base-Backbone interact. energy: -0.170 local terms energy: -45.625050 where: bonds (distance) C4'-P energy: -7.652 bonds (distance) P-C4' energy: -11.527 flat angles C4'-P-C4' energy: -16.510 flat angles P-C4'-P energy: -12.251 tors. eta vs tors. theta energy: 2.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -205.269405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.269405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.269405 (E_RNA) where: Base-Base interactions energy: -124.538 where: short stacking energy: -75.697 Base-Backbone interact. energy: 0.445 local terms energy: -81.175575 where: bonds (distance) C4'-P energy: -13.838 bonds (distance) P-C4' energy: -19.166 flat angles C4'-P-C4' energy: -14.335 flat angles P-C4'-P energy: -13.470 tors. eta vs tors. theta energy: -20.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -174.562985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.562985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.562985 (E_RNA) where: Base-Base interactions energy: -107.049 where: short stacking energy: -50.274 Base-Backbone interact. energy: -0.799 local terms energy: -66.715680 where: bonds (distance) C4'-P energy: -12.518 bonds (distance) P-C4' energy: -14.740 flat angles C4'-P-C4' energy: -16.207 flat angles P-C4'-P energy: -13.325 tors. eta vs tors. theta energy: -9.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -193.908586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.908586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.908586 (E_RNA) where: Base-Base interactions energy: -121.462 where: short stacking energy: -68.799 Base-Backbone interact. energy: -0.004 local terms energy: -72.442454 where: bonds (distance) C4'-P energy: -11.353 bonds (distance) P-C4' energy: -14.648 flat angles C4'-P-C4' energy: -14.903 flat angles P-C4'-P energy: -11.569 tors. eta vs tors. theta energy: -19.970 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: 9 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -104.111834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.111834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.111834 (E_RNA) where: Base-Base interactions energy: -37.498 where: short stacking energy: -36.956 Base-Backbone interact. energy: -0.129 local terms energy: -66.485470 where: bonds (distance) C4'-P energy: -14.638 bonds (distance) P-C4' energy: -17.072 flat angles C4'-P-C4' energy: -14.627 flat angles P-C4'-P energy: -11.348 tors. eta vs tors. theta energy: -8.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -98.339667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.339667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.339667 (E_RNA) where: Base-Base interactions energy: -38.110 where: short stacking energy: -38.110 Base-Backbone interact. energy: -0.004 local terms energy: -60.225209 where: bonds (distance) C4'-P energy: -12.838 bonds (distance) P-C4' energy: -16.642 flat angles C4'-P-C4' energy: -15.806 flat angles P-C4'-P energy: -5.700 tors. eta vs tors. theta energy: -9.240 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: 6, replica: 4 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -98.899005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.899005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.899005 (E_RNA) where: Base-Base interactions energy: -44.501 where: short stacking energy: -42.834 Base-Backbone interact. energy: -0.079 local terms energy: -54.318921 where: bonds (distance) C4'-P energy: -10.213 bonds (distance) P-C4' energy: -16.644 flat angles C4'-P-C4' energy: -9.301 flat angles P-C4'-P energy: -5.870 tors. eta vs tors. theta energy: -12.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -101.907898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.907898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.907898 (E_RNA) where: Base-Base interactions energy: -43.868 where: short stacking energy: -43.868 Base-Backbone interact. energy: -0.211 local terms energy: -57.828292 where: bonds (distance) C4'-P energy: -12.886 bonds (distance) P-C4' energy: -13.259 flat angles C4'-P-C4' energy: -14.007 flat angles P-C4'-P energy: -8.806 tors. eta vs tors. theta energy: -8.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -87.842867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.842867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.842867 (E_RNA) where: Base-Base interactions energy: -38.871 where: short stacking energy: -34.016 Base-Backbone interact. energy: -0.438 local terms energy: -48.533495 where: bonds (distance) C4'-P energy: -9.851 bonds (distance) P-C4' energy: -13.026 flat angles C4'-P-C4' energy: -10.969 flat angles P-C4'-P energy: -7.496 tors. eta vs tors. theta energy: -7.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -76.986766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.986766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.986766 (E_RNA) where: Base-Base interactions energy: -31.250 where: short stacking energy: -29.169 Base-Backbone interact. energy: 1.360 local terms energy: -47.097330 where: bonds (distance) C4'-P energy: -13.692 bonds (distance) P-C4' energy: -12.127 flat angles C4'-P-C4' energy: -11.115 flat angles P-C4'-P energy: -7.556 tors. eta vs tors. theta energy: -2.607 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: 7 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -71.873365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.873365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.873365 (E_RNA) where: Base-Base interactions energy: -22.827 where: short stacking energy: -22.365 Base-Backbone interact. energy: -0.100 local terms energy: -48.946043 where: bonds (distance) C4'-P energy: -14.902 bonds (distance) P-C4' energy: -15.610 flat angles C4'-P-C4' energy: -15.263 flat angles P-C4'-P energy: -5.527 tors. eta vs tors. theta energy: 2.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -194.631849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.631849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.631849 (E_RNA) where: Base-Base interactions energy: -113.436 where: short stacking energy: -64.956 Base-Backbone interact. energy: -0.044 local terms energy: -81.151931 where: bonds (distance) C4'-P energy: -16.095 bonds (distance) P-C4' energy: -17.671 flat angles C4'-P-C4' energy: -17.082 flat angles P-C4'-P energy: -12.351 tors. eta vs tors. theta energy: -17.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -188.011578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.011578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.011578 (E_RNA) where: Base-Base interactions energy: -113.674 where: short stacking energy: -67.346 Base-Backbone interact. energy: -0.087 local terms energy: -74.251035 where: bonds (distance) C4'-P energy: -15.303 bonds (distance) P-C4' energy: -11.971 flat angles C4'-P-C4' energy: -15.316 flat angles P-C4'-P energy: -12.076 tors. eta vs tors. theta energy: -19.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -170.754309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.754309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.754309 (E_RNA) where: Base-Base interactions energy: -101.714 where: short stacking energy: -56.608 Base-Backbone interact. energy: -0.443 local terms energy: -68.597543 where: bonds (distance) C4'-P energy: -9.901 bonds (distance) P-C4' energy: -18.662 flat angles C4'-P-C4' energy: -16.018 flat angles P-C4'-P energy: -4.379 tors. eta vs tors. theta energy: -19.638 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: 9 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -101.508621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.508621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.508621 (E_RNA) where: Base-Base interactions energy: -41.052 where: short stacking energy: -41.052 Base-Backbone interact. energy: -0.038 local terms energy: -60.419336 where: bonds (distance) C4'-P energy: -11.805 bonds (distance) P-C4' energy: -15.412 flat angles C4'-P-C4' energy: -13.507 flat angles P-C4'-P energy: -7.961 tors. eta vs tors. theta energy: -11.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -89.041966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.041966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.041966 (E_RNA) where: Base-Base interactions energy: -44.409 where: short stacking energy: -33.042 Base-Backbone interact. energy: 1.103 local terms energy: -45.735667 where: bonds (distance) C4'-P energy: -9.081 bonds (distance) P-C4' energy: -13.088 flat angles C4'-P-C4' energy: -14.763 flat angles P-C4'-P energy: -5.480 tors. eta vs tors. theta energy: -3.324 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: 6 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -102.566259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.566259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.566259 (E_RNA) where: Base-Base interactions energy: -37.356 where: short stacking energy: -35.296 Base-Backbone interact. energy: -0.017 local terms energy: -65.193340 where: bonds (distance) C4'-P energy: -17.812 bonds (distance) P-C4' energy: -14.565 flat angles C4'-P-C4' energy: -11.843 flat angles P-C4'-P energy: -13.306 tors. eta vs tors. theta energy: -7.668 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: 4 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -100.829051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.829051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.829051 (E_RNA) where: Base-Base interactions energy: -43.816 where: short stacking energy: -43.816 Base-Backbone interact. energy: -0.113 local terms energy: -56.899927 where: bonds (distance) C4'-P energy: -13.850 bonds (distance) P-C4' energy: -14.566 flat angles C4'-P-C4' energy: -11.235 flat angles P-C4'-P energy: -8.289 tors. eta vs tors. theta energy: -8.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -94.654387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.654387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.654387 (E_RNA) where: Base-Base interactions energy: -39.459 where: short stacking energy: -39.437 Base-Backbone interact. energy: -0.542 local terms energy: -54.653188 where: bonds (distance) C4'-P energy: -16.624 bonds (distance) P-C4' energy: -13.655 flat angles C4'-P-C4' energy: -13.194 flat angles P-C4'-P energy: -4.681 tors. eta vs tors. theta energy: -6.499 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: 5 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -83.331442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.331442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.331442 (E_RNA) where: Base-Base interactions energy: -34.214 where: short stacking energy: -24.966 Base-Backbone interact. energy: -0.283 local terms energy: -48.834466 where: bonds (distance) C4'-P energy: -12.738 bonds (distance) P-C4' energy: -14.212 flat angles C4'-P-C4' energy: -11.962 flat angles P-C4'-P energy: -4.547 tors. eta vs tors. theta energy: -5.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -74.689454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.689454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.689454 (E_RNA) where: Base-Base interactions energy: -35.523 where: short stacking energy: -31.971 Base-Backbone interact. energy: -0.267 local terms energy: -38.899441 where: bonds (distance) C4'-P energy: -6.563 bonds (distance) P-C4' energy: -14.086 flat angles C4'-P-C4' energy: -9.055 flat angles P-C4'-P energy: -6.186 tors. eta vs tors. theta energy: -3.009 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: 1 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -203.117844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.117844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.117844 (E_RNA) where: Base-Base interactions energy: -125.627 where: short stacking energy: -75.568 Base-Backbone interact. energy: -0.002 local terms energy: -77.489309 where: bonds (distance) C4'-P energy: -15.478 bonds (distance) P-C4' energy: -16.203 flat angles C4'-P-C4' energy: -15.141 flat angles P-C4'-P energy: -8.824 tors. eta vs tors. theta energy: -21.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -191.056112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.056112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.056112 (E_RNA) where: Base-Base interactions energy: -116.211 where: short stacking energy: -67.655 Base-Backbone interact. energy: -0.004 local terms energy: -74.841917 where: bonds (distance) C4'-P energy: -14.053 bonds (distance) P-C4' energy: -15.280 flat angles C4'-P-C4' energy: -15.068 flat angles P-C4'-P energy: -13.286 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: 3, replica: 3 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -169.345784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.345784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.345784 (E_RNA) where: Base-Base interactions energy: -99.000 where: short stacking energy: -59.458 Base-Backbone interact. energy: -0.001 local terms energy: -70.345195 where: bonds (distance) C4'-P energy: -14.372 bonds (distance) P-C4' energy: -13.660 flat angles C4'-P-C4' energy: -14.402 flat angles P-C4'-P energy: -9.777 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: 9 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -119.293915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.293915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.293915 (E_RNA) where: Base-Base interactions energy: -57.217 where: short stacking energy: -51.208 Base-Backbone interact. energy: 0.891 local terms energy: -62.967434 where: bonds (distance) C4'-P energy: -14.037 bonds (distance) P-C4' energy: -15.147 flat angles C4'-P-C4' energy: -11.101 flat angles P-C4'-P energy: -7.818 tors. eta vs tors. theta energy: -14.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -99.279553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.279553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.279553 (E_RNA) where: Base-Base interactions energy: -37.407 where: short stacking energy: -29.451 Base-Backbone interact. energy: -0.014 local terms energy: -61.858882 where: bonds (distance) C4'-P energy: -16.671 bonds (distance) P-C4' energy: -14.646 flat angles C4'-P-C4' energy: -17.112 flat angles P-C4'-P energy: -6.502 tors. eta vs tors. theta energy: -6.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -88.955550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.955550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.955550 (E_RNA) where: Base-Base interactions energy: -32.012 where: short stacking energy: -14.700 Base-Backbone interact. energy: -0.417 local terms energy: -56.526987 where: bonds (distance) C4'-P energy: -13.019 bonds (distance) P-C4' energy: -15.430 flat angles C4'-P-C4' energy: -15.220 flat angles P-C4'-P energy: -10.850 tors. eta vs tors. theta energy: -2.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -89.573646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.573646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.573646 (E_RNA) where: Base-Base interactions energy: -38.731 where: short stacking energy: -35.047 Base-Backbone interact. energy: -0.089 local terms energy: -50.754058 where: bonds (distance) C4'-P energy: -15.072 bonds (distance) P-C4' energy: -7.116 flat angles C4'-P-C4' energy: -13.275 flat angles P-C4'-P energy: -8.109 tors. eta vs tors. theta energy: -7.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -91.570576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.570576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.570576 (E_RNA) where: Base-Base interactions energy: -41.126 where: short stacking energy: -41.126 Base-Backbone interact. energy: -0.119 local terms energy: -50.325745 where: bonds (distance) C4'-P energy: -8.735 bonds (distance) P-C4' energy: -12.908 flat angles C4'-P-C4' energy: -13.016 flat angles P-C4'-P energy: -6.631 tors. eta vs tors. theta energy: -9.036 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: 5 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -100.707459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.707459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.707459 (E_RNA) where: Base-Base interactions energy: -49.271 where: short stacking energy: -44.862 Base-Backbone interact. energy: 0.691 local terms energy: -52.127638 where: bonds (distance) C4'-P energy: -12.695 bonds (distance) P-C4' energy: -13.731 flat angles C4'-P-C4' energy: -12.669 flat angles P-C4'-P energy: -2.834 tors. eta vs tors. theta energy: -10.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -80.395974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.395974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.395974 (E_RNA) where: Base-Base interactions energy: -41.260 where: short stacking energy: -27.408 Base-Backbone interact. energy: -0.216 local terms energy: -38.919538 where: bonds (distance) C4'-P energy: -9.425 bonds (distance) P-C4' energy: -12.138 flat angles C4'-P-C4' energy: -6.963 flat angles P-C4'-P energy: -5.994 tors. eta vs tors. theta energy: -4.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -193.760006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.760006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.760006 (E_RNA) where: Base-Base interactions energy: -112.256 where: short stacking energy: -67.601 Base-Backbone interact. energy: -0.009 local terms energy: -81.494219 where: bonds (distance) C4'-P energy: -15.229 bonds (distance) P-C4' energy: -16.269 flat angles C4'-P-C4' energy: -17.092 flat angles P-C4'-P energy: -13.180 tors. eta vs tors. theta energy: -19.725 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: 3 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -184.564391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.564391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.564391 (E_RNA) where: Base-Base interactions energy: -114.043 where: short stacking energy: -57.304 Base-Backbone interact. energy: -0.062 local terms energy: -70.459309 where: bonds (distance) C4'-P energy: -16.380 bonds (distance) P-C4' energy: -13.762 flat angles C4'-P-C4' energy: -15.736 flat angles P-C4'-P energy: -8.370 tors. eta vs tors. theta energy: -16.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -187.875272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.875272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.875272 (E_RNA) where: Base-Base interactions energy: -115.491 where: short stacking energy: -58.933 Base-Backbone interact. energy: -0.342 local terms energy: -72.042484 where: bonds (distance) C4'-P energy: -14.451 bonds (distance) P-C4' energy: -10.848 flat angles C4'-P-C4' energy: -16.679 flat angles P-C4'-P energy: -13.622 tors. eta vs tors. theta energy: -16.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -125.623999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.623999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.623999 (E_RNA) where: Base-Base interactions energy: -62.807 where: short stacking energy: -51.997 Base-Backbone interact. energy: -0.059 local terms energy: -62.758287 where: bonds (distance) C4'-P energy: -14.027 bonds (distance) P-C4' energy: -14.949 flat angles C4'-P-C4' energy: -13.651 flat angles P-C4'-P energy: -9.552 tors. eta vs tors. theta energy: -10.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -102.952179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.952179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.952179 (E_RNA) where: Base-Base interactions energy: -44.683 where: short stacking energy: -39.108 Base-Backbone interact. energy: -0.031 local terms energy: -58.237852 where: bonds (distance) C4'-P energy: -14.868 bonds (distance) P-C4' energy: -16.004 flat angles C4'-P-C4' energy: -13.354 flat angles P-C4'-P energy: -9.264 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: 6, replica: 8 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -89.192559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.192559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.192559 (E_RNA) where: Base-Base interactions energy: -25.566 where: short stacking energy: -25.566 Base-Backbone interact. energy: -0.143 local terms energy: -63.483360 where: bonds (distance) C4'-P energy: -17.737 bonds (distance) P-C4' energy: -16.004 flat angles C4'-P-C4' energy: -12.807 flat angles P-C4'-P energy: -10.712 tors. eta vs tors. theta energy: -6.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -81.945907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.945907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.945907 (E_RNA) where: Base-Base interactions energy: -34.012 where: short stacking energy: -31.355 Base-Backbone interact. energy: -0.070 local terms energy: -47.864277 where: bonds (distance) C4'-P energy: -12.487 bonds (distance) P-C4' energy: -12.575 flat angles C4'-P-C4' energy: -10.594 flat angles P-C4'-P energy: -6.871 tors. eta vs tors. theta energy: -5.337 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: 4 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -80.770889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.770889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.770889 (E_RNA) where: Base-Base interactions energy: -32.627 where: short stacking energy: -32.627 Base-Backbone interact. energy: 0.081 local terms energy: -48.225215 where: bonds (distance) C4'-P energy: -9.152 bonds (distance) P-C4' energy: -15.243 flat angles C4'-P-C4' energy: -14.546 flat angles P-C4'-P energy: -3.530 tors. eta vs tors. theta energy: -5.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -80.420248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.420248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.420248 (E_RNA) where: Base-Base interactions energy: -34.207 where: short stacking energy: -30.133 Base-Backbone interact. energy: -0.246 local terms energy: -45.966529 where: bonds (distance) C4'-P energy: -8.374 bonds (distance) P-C4' energy: -16.597 flat angles C4'-P-C4' energy: -8.854 flat angles P-C4'-P energy: -5.597 tors. eta vs tors. theta energy: -6.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -73.924717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.924717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.924717 (E_RNA) where: Base-Base interactions energy: -26.139 where: short stacking energy: -17.249 Base-Backbone interact. energy: -0.050 local terms energy: -47.735966 where: bonds (distance) C4'-P energy: -14.148 bonds (distance) P-C4' energy: -14.775 flat angles C4'-P-C4' energy: -13.756 flat angles P-C4'-P energy: -6.243 tors. eta vs tors. theta energy: 1.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -198.215301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.215301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.215301 (E_RNA) where: Base-Base interactions energy: -121.084 where: short stacking energy: -72.032 Base-Backbone interact. energy: 0.832 local terms energy: -77.963405 where: bonds (distance) C4'-P energy: -13.697 bonds (distance) P-C4' energy: -16.808 flat angles C4'-P-C4' energy: -16.477 flat angles P-C4'-P energy: -10.198 tors. eta vs tors. theta energy: -20.783 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: 2, replica: 3 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -175.103817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.103817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.103817 (E_RNA) where: Base-Base interactions energy: -107.768 where: short stacking energy: -49.158 Base-Backbone interact. energy: -1.049 local terms energy: -66.287375 where: bonds (distance) C4'-P energy: -14.600 bonds (distance) P-C4' energy: -15.738 flat angles C4'-P-C4' energy: -15.080 flat angles P-C4'-P energy: -9.232 tors. eta vs tors. theta energy: -11.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -196.340833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.340833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.340833 (E_RNA) where: Base-Base interactions energy: -119.263 where: short stacking energy: -70.992 Base-Backbone interact. energy: -0.010 local terms energy: -77.067425 where: bonds (distance) C4'-P energy: -14.277 bonds (distance) P-C4' energy: -15.056 flat angles C4'-P-C4' energy: -13.150 flat angles P-C4'-P energy: -12.074 tors. eta vs tors. theta energy: -22.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -114.749370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.749370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.749370 (E_RNA) where: Base-Base interactions energy: -50.594 where: short stacking energy: -48.723 Base-Backbone interact. energy: -0.079 local terms energy: -64.076350 where: bonds (distance) C4'-P energy: -14.889 bonds (distance) P-C4' energy: -14.325 flat angles C4'-P-C4' energy: -14.915 flat angles P-C4'-P energy: -8.583 tors. eta vs tors. theta energy: -11.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -112.745835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.745835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.745835 (E_RNA) where: Base-Base interactions energy: -61.863 where: short stacking energy: -40.336 Base-Backbone interact. energy: 0.643 local terms energy: -51.525402 where: bonds (distance) C4'-P energy: -5.768 bonds (distance) P-C4' energy: -12.806 flat angles C4'-P-C4' energy: -14.138 flat angles P-C4'-P energy: -11.142 tors. eta vs tors. theta energy: -7.672 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: 9 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -100.539373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.539373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.539373 (E_RNA) where: Base-Base interactions energy: -48.516 where: short stacking energy: -21.392 Base-Backbone interact. energy: -0.245 local terms energy: -51.778916 where: bonds (distance) C4'-P energy: -12.622 bonds (distance) P-C4' energy: -17.682 flat angles C4'-P-C4' energy: -8.026 flat angles P-C4'-P energy: -10.079 tors. eta vs tors. theta energy: -3.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -95.063330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.063330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.063330 (E_RNA) where: Base-Base interactions energy: -36.828 where: short stacking energy: -30.055 Base-Backbone interact. energy: -0.090 local terms energy: -58.146075 where: bonds (distance) C4'-P energy: -12.605 bonds (distance) P-C4' energy: -12.049 flat angles C4'-P-C4' energy: -15.407 flat angles P-C4'-P energy: -12.003 tors. eta vs tors. theta energy: -6.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -82.971053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.971053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.971053 (E_RNA) where: Base-Base interactions energy: -30.646 where: short stacking energy: -30.646 Base-Backbone interact. energy: -0.051 local terms energy: -52.274264 where: bonds (distance) C4'-P energy: -16.333 bonds (distance) P-C4' energy: -14.916 flat angles C4'-P-C4' energy: -9.109 flat angles P-C4'-P energy: -8.314 tors. eta vs tors. theta energy: -3.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -81.906487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.906487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.906487 (E_RNA) where: Base-Base interactions energy: -28.731 where: short stacking energy: -28.731 Base-Backbone interact. energy: 0.628 local terms energy: -53.803053 where: bonds (distance) C4'-P energy: -15.718 bonds (distance) P-C4' energy: -15.165 flat angles C4'-P-C4' energy: -12.156 flat angles P-C4'-P energy: -7.694 tors. eta vs tors. theta energy: -3.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -81.524321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.524321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.524321 (E_RNA) where: Base-Base interactions energy: -36.159 where: short stacking energy: -27.250 Base-Backbone interact. energy: -0.084 local terms energy: -45.281407 where: bonds (distance) C4'-P energy: -10.783 bonds (distance) P-C4' energy: -12.008 flat angles C4'-P-C4' energy: -12.153 flat angles P-C4'-P energy: -9.572 tors. eta vs tors. theta energy: -0.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -194.145811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.145811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.145811 (E_RNA) where: Base-Base interactions energy: -123.553 where: short stacking energy: -76.215 Base-Backbone interact. energy: -0.002 local terms energy: -70.591044 where: bonds (distance) C4'-P energy: -13.001 bonds (distance) P-C4' energy: -13.293 flat angles C4'-P-C4' energy: -13.327 flat angles P-C4'-P energy: -10.387 tors. eta vs tors. theta energy: -20.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -193.376996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.376996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.376996 (E_RNA) where: Base-Base interactions energy: -117.459 where: short stacking energy: -70.343 Base-Backbone interact. energy: -0.016 local terms energy: -75.901542 where: bonds (distance) C4'-P energy: -12.649 bonds (distance) P-C4' energy: -14.845 flat angles C4'-P-C4' energy: -16.374 flat angles P-C4'-P energy: -12.804 tors. eta vs tors. theta energy: -19.229 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: 3 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -161.613394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.613394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.613394 (E_RNA) where: Base-Base interactions energy: -96.847 where: short stacking energy: -57.704 Base-Backbone interact. energy: -0.194 local terms energy: -64.572466 where: bonds (distance) C4'-P energy: -16.661 bonds (distance) P-C4' energy: -13.059 flat angles C4'-P-C4' energy: -12.924 flat angles P-C4'-P energy: -8.870 tors. eta vs tors. theta energy: -13.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -122.048644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.048644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.048644 (E_RNA) where: Base-Base interactions energy: -56.118 where: short stacking energy: -52.733 Base-Backbone interact. energy: -0.026 local terms energy: -65.903830 where: bonds (distance) C4'-P energy: -13.862 bonds (distance) P-C4' energy: -13.497 flat angles C4'-P-C4' energy: -17.657 flat angles P-C4'-P energy: -5.174 tors. eta vs tors. theta energy: -15.714 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: 5, replica: 6 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -93.991368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.991368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.991368 (E_RNA) where: Base-Base interactions energy: -46.002 where: short stacking energy: -35.992 Base-Backbone interact. energy: -0.013 local terms energy: -47.976539 where: bonds (distance) C4'-P energy: -14.848 bonds (distance) P-C4' energy: -12.421 flat angles C4'-P-C4' energy: -8.825 flat angles P-C4'-P energy: -8.402 tors. eta vs tors. theta energy: -3.482 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: 9 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -106.040930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.040930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.040930 (E_RNA) where: Base-Base interactions energy: -51.392 where: short stacking energy: -40.021 Base-Backbone interact. energy: -0.120 local terms energy: -54.528542 where: bonds (distance) C4'-P energy: -10.349 bonds (distance) P-C4' energy: -14.626 flat angles C4'-P-C4' energy: -15.423 flat angles P-C4'-P energy: -10.736 tors. eta vs tors. theta energy: -3.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -89.262979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.262979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.262979 (E_RNA) where: Base-Base interactions energy: -33.046 where: short stacking energy: -28.827 Base-Backbone interact. energy: -0.221 local terms energy: -55.995867 where: bonds (distance) C4'-P energy: -14.228 bonds (distance) P-C4' energy: -16.234 flat angles C4'-P-C4' energy: -17.404 flat angles P-C4'-P energy: -5.576 tors. eta vs tors. theta energy: -2.553 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: 5 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -84.487917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.487917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.487917 (E_RNA) where: Base-Base interactions energy: -36.281 where: short stacking energy: -32.261 Base-Backbone interact. energy: -0.201 local terms energy: -48.005575 where: bonds (distance) C4'-P energy: -12.881 bonds (distance) P-C4' energy: -16.264 flat angles C4'-P-C4' energy: -14.260 flat angles P-C4'-P energy: -0.886 tors. eta vs tors. theta energy: -3.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -74.716064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.716064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.716064 (E_RNA) where: Base-Base interactions energy: -37.524 where: short stacking energy: -37.524 Base-Backbone interact. energy: -0.118 local terms energy: -37.073166 where: bonds (distance) C4'-P energy: -6.725 bonds (distance) P-C4' energy: -14.308 flat angles C4'-P-C4' energy: -11.385 flat angles P-C4'-P energy: -2.856 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: 7 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -77.481272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.481272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.481272 (E_RNA) where: Base-Base interactions energy: -23.643 where: short stacking energy: -18.001 Base-Backbone interact. energy: 2.002 local terms energy: -55.839982 where: bonds (distance) C4'-P energy: -15.572 bonds (distance) P-C4' energy: -14.920 flat angles C4'-P-C4' energy: -12.660 flat angles P-C4'-P energy: -10.177 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: 1 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -195.281613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.281613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.281613 (E_RNA) where: Base-Base interactions energy: -117.686 where: short stacking energy: -69.302 Base-Backbone interact. energy: -0.001 local terms energy: -77.594550 where: bonds (distance) C4'-P energy: -14.732 bonds (distance) P-C4' energy: -15.669 flat angles C4'-P-C4' energy: -15.826 flat angles P-C4'-P energy: -11.484 tors. eta vs tors. theta energy: -19.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -196.707368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.707368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.707368 (E_RNA) where: Base-Base interactions energy: -115.601 where: short stacking energy: -64.755 Base-Backbone interact. energy: -0.017 local terms energy: -81.090016 where: bonds (distance) C4'-P energy: -15.600 bonds (distance) P-C4' energy: -15.348 flat angles C4'-P-C4' energy: -16.317 flat angles P-C4'-P energy: -11.002 tors. eta vs tors. theta energy: -22.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -121.263119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.263119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.263119 (E_RNA) where: Base-Base interactions energy: -55.303 where: short stacking energy: -55.303 Base-Backbone interact. energy: -0.065 local terms energy: -65.894904 where: bonds (distance) C4'-P energy: -13.428 bonds (distance) P-C4' energy: -16.905 flat angles C4'-P-C4' energy: -15.508 flat angles P-C4'-P energy: -7.092 tors. eta vs tors. theta energy: -12.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -164.473282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.473282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.473282 (E_RNA) where: Base-Base interactions energy: -107.312 where: short stacking energy: -46.458 Base-Backbone interact. energy: -0.250 local terms energy: -56.910706 where: bonds (distance) C4'-P energy: -10.477 bonds (distance) P-C4' energy: -15.089 flat angles C4'-P-C4' energy: -9.117 flat angles P-C4'-P energy: -10.241 tors. eta vs tors. theta energy: -11.987 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: 9 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -99.174409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.174409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.174409 (E_RNA) where: Base-Base interactions energy: -45.851 where: short stacking energy: -38.448 Base-Backbone interact. energy: 1.493 local terms energy: -54.816205 where: bonds (distance) C4'-P energy: -11.196 bonds (distance) P-C4' energy: -10.661 flat angles C4'-P-C4' energy: -14.459 flat angles P-C4'-P energy: -10.696 tors. eta vs tors. theta energy: -7.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -94.056678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.056678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.056678 (E_RNA) where: Base-Base interactions energy: -49.197 where: short stacking energy: -25.665 Base-Backbone interact. energy: -0.100 local terms energy: -44.758985 where: bonds (distance) C4'-P energy: -15.809 bonds (distance) P-C4' energy: -13.592 flat angles C4'-P-C4' energy: -9.998 flat angles P-C4'-P energy: -5.001 tors. eta vs tors. theta energy: -0.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -91.747612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.747612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.747612 (E_RNA) where: Base-Base interactions energy: -34.157 where: short stacking energy: -32.514 Base-Backbone interact. energy: -0.017 local terms energy: -57.573541 where: bonds (distance) C4'-P energy: -13.940 bonds (distance) P-C4' energy: -9.907 flat angles C4'-P-C4' energy: -16.877 flat angles P-C4'-P energy: -8.481 tors. eta vs tors. theta energy: -8.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -83.623976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.623976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.623976 (E_RNA) where: Base-Base interactions energy: -24.861 where: short stacking energy: -22.428 Base-Backbone interact. energy: -1.398 local terms energy: -57.364301 where: bonds (distance) C4'-P energy: -10.986 bonds (distance) P-C4' energy: -16.575 flat angles C4'-P-C4' energy: -11.841 flat angles P-C4'-P energy: -12.379 tors. eta vs tors. theta energy: -5.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -84.680758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.680758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.680758 (E_RNA) where: Base-Base interactions energy: -41.291 where: short stacking energy: -31.232 Base-Backbone interact. energy: 1.970 local terms energy: -45.360053 where: bonds (distance) C4'-P energy: -12.538 bonds (distance) P-C4' energy: -17.901 flat angles C4'-P-C4' energy: -11.023 flat angles P-C4'-P energy: -2.660 tors. eta vs tors. theta energy: -1.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -78.255091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.255091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.255091 (E_RNA) where: Base-Base interactions energy: -29.387 where: short stacking energy: -24.217 Base-Backbone interact. energy: -0.417 local terms energy: -48.451718 where: bonds (distance) C4'-P energy: -15.779 bonds (distance) P-C4' energy: -11.634 flat angles C4'-P-C4' energy: -9.658 flat angles P-C4'-P energy: -6.445 tors. eta vs tors. theta energy: -4.935 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -202.787219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.787219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.787219 (E_RNA) where: Base-Base interactions energy: -119.546 where: short stacking energy: -73.709 Base-Backbone interact. energy: -0.528 local terms energy: -82.713128 where: bonds (distance) C4'-P energy: -16.040 bonds (distance) P-C4' energy: -13.867 flat angles C4'-P-C4' energy: -17.764 flat angles P-C4'-P energy: -12.747 tors. eta vs tors. theta energy: -22.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -193.465632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.465632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.465632 (E_RNA) where: Base-Base interactions energy: -113.756 where: short stacking energy: -64.006 Base-Backbone interact. energy: -0.088 local terms energy: -79.621171 where: bonds (distance) C4'-P energy: -16.392 bonds (distance) P-C4' energy: -15.762 flat angles C4'-P-C4' energy: -17.146 flat angles P-C4'-P energy: -13.202 tors. eta vs tors. theta energy: -17.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -118.918607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.918607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.918607 (E_RNA) where: Base-Base interactions energy: -58.139 where: short stacking energy: -44.782 Base-Backbone interact. energy: -0.765 local terms energy: -60.015049 where: bonds (distance) C4'-P energy: -14.393 bonds (distance) P-C4' energy: -13.681 flat angles C4'-P-C4' energy: -16.014 flat angles P-C4'-P energy: -13.169 tors. eta vs tors. theta energy: -2.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -108.225728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.225728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.225728 (E_RNA) where: Base-Base interactions energy: -43.084 where: short stacking energy: -40.719 Base-Backbone interact. energy: -0.538 local terms energy: -64.603248 where: bonds (distance) C4'-P energy: -13.589 bonds (distance) P-C4' energy: -18.698 flat angles C4'-P-C4' energy: -13.847 flat angles P-C4'-P energy: -8.318 tors. eta vs tors. theta energy: -10.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -152.799718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.799718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.799718 (E_RNA) where: Base-Base interactions energy: -92.786 where: short stacking energy: -42.638 Base-Backbone interact. energy: -0.279 local terms energy: -59.734688 where: bonds (distance) C4'-P energy: -15.710 bonds (distance) P-C4' energy: -13.982 flat angles C4'-P-C4' energy: -12.118 flat angles P-C4'-P energy: -9.549 tors. eta vs tors. theta energy: -8.376 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: 4 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -110.068502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.068502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.068502 (E_RNA) where: Base-Base interactions energy: -49.245 where: short stacking energy: -49.245 Base-Backbone interact. energy: -0.084 local terms energy: -60.740326 where: bonds (distance) C4'-P energy: -16.023 bonds (distance) P-C4' energy: -17.084 flat angles C4'-P-C4' energy: -13.299 flat angles P-C4'-P energy: -7.357 tors. eta vs tors. theta energy: -6.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -91.698476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.698476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.698476 (E_RNA) where: Base-Base interactions energy: -44.116 where: short stacking energy: -43.006 Base-Backbone interact. energy: 2.417 local terms energy: -49.998797 where: bonds (distance) C4'-P energy: -8.857 bonds (distance) P-C4' energy: -9.724 flat angles C4'-P-C4' energy: -10.301 flat angles P-C4'-P energy: -13.092 tors. eta vs tors. theta energy: -8.025 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: 67 Temperature: 1.250000 Total energy: -90.326999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.326999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.326999 (E_RNA) where: Base-Base interactions energy: -41.811 where: short stacking energy: -28.577 Base-Backbone interact. energy: -0.229 local terms energy: -48.287116 where: bonds (distance) C4'-P energy: -15.064 bonds (distance) P-C4' energy: -11.688 flat angles C4'-P-C4' energy: -7.715 flat angles P-C4'-P energy: -7.570 tors. eta vs tors. theta energy: -6.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -81.221871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.221871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.221871 (E_RNA) where: Base-Base interactions energy: -33.659 where: short stacking energy: -31.732 Base-Backbone interact. energy: -0.215 local terms energy: -47.347272 where: bonds (distance) C4'-P energy: -6.936 bonds (distance) P-C4' energy: -14.110 flat angles C4'-P-C4' energy: -11.516 flat angles P-C4'-P energy: -8.931 tors. eta vs tors. theta energy: -5.853 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: 10, replica: 10 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -75.328932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.328932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.328932 (E_RNA) where: Base-Base interactions energy: -37.636 where: short stacking energy: -28.602 Base-Backbone interact. energy: -0.675 local terms energy: -37.017827 where: bonds (distance) C4'-P energy: -7.276 bonds (distance) P-C4' energy: -11.527 flat angles C4'-P-C4' energy: -12.788 flat angles P-C4'-P energy: -0.706 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: 1, replica: 2 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -197.231879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.231879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.231879 (E_RNA) where: Base-Base interactions energy: -123.120 where: short stacking energy: -71.178 Base-Backbone interact. energy: -0.002 local terms energy: -74.110694 where: bonds (distance) C4'-P energy: -14.869 bonds (distance) P-C4' energy: -16.558 flat angles C4'-P-C4' energy: -14.156 flat angles P-C4'-P energy: -10.575 tors. eta vs tors. theta energy: -17.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -193.004391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.004391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.004391 (E_RNA) where: Base-Base interactions energy: -115.599 where: short stacking energy: -70.207 Base-Backbone interact. energy: -0.004 local terms energy: -77.401441 where: bonds (distance) C4'-P energy: -11.332 bonds (distance) P-C4' energy: -13.568 flat angles C4'-P-C4' energy: -17.512 flat angles P-C4'-P energy: -14.667 tors. eta vs tors. theta energy: -20.323 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: 9 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -144.022978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.022978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.022978 (E_RNA) where: Base-Base interactions energy: -81.080 where: short stacking energy: -47.792 Base-Backbone interact. energy: 0.430 local terms energy: -63.372910 where: bonds (distance) C4'-P energy: -16.264 bonds (distance) P-C4' energy: -17.523 flat angles C4'-P-C4' energy: -7.972 flat angles P-C4'-P energy: -11.454 tors. eta vs tors. theta energy: -10.159 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: 8 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -128.309252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.309252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.309252 (E_RNA) where: Base-Base interactions energy: -73.555 where: short stacking energy: -44.228 Base-Backbone interact. energy: -0.027 local terms energy: -54.727076 where: bonds (distance) C4'-P energy: -12.948 bonds (distance) P-C4' energy: -13.398 flat angles C4'-P-C4' energy: -12.893 flat angles P-C4'-P energy: -8.081 tors. eta vs tors. theta energy: -7.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -157.341131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.341131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.341131 (E_RNA) where: Base-Base interactions energy: -97.330 where: short stacking energy: -45.782 Base-Backbone interact. energy: -0.162 local terms energy: -59.848863 where: bonds (distance) C4'-P energy: -9.109 bonds (distance) P-C4' energy: -13.151 flat angles C4'-P-C4' energy: -15.583 flat angles P-C4'-P energy: -11.929 tors. eta vs tors. theta energy: -10.076 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: 4 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -102.916794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.916794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.916794 (E_RNA) where: Base-Base interactions energy: -44.594 where: short stacking energy: -39.998 Base-Backbone interact. energy: -0.008 local terms energy: -58.314613 where: bonds (distance) C4'-P energy: -10.464 bonds (distance) P-C4' energy: -16.332 flat angles C4'-P-C4' energy: -13.997 flat angles P-C4'-P energy: -7.262 tors. eta vs tors. theta energy: -10.259 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: 7, replica: 7 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -99.705095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.705095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.705095 (E_RNA) where: Base-Base interactions energy: -44.215 where: short stacking energy: -37.325 Base-Backbone interact. energy: -0.244 local terms energy: -55.246271 where: bonds (distance) C4'-P energy: -13.626 bonds (distance) P-C4' energy: -14.552 flat angles C4'-P-C4' energy: -11.395 flat angles P-C4'-P energy: -7.732 tors. eta vs tors. theta energy: -7.941 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: 8, replica: 6 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -81.930967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.930967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.930967 (E_RNA) where: Base-Base interactions energy: -28.618 where: short stacking energy: -28.581 Base-Backbone interact. energy: 0.125 local terms energy: -53.438459 where: bonds (distance) C4'-P energy: -13.499 bonds (distance) P-C4' energy: -13.730 flat angles C4'-P-C4' energy: -10.096 flat angles P-C4'-P energy: -11.125 tors. eta vs tors. theta energy: -4.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -89.346011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.346011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.346011 (E_RNA) where: Base-Base interactions energy: -44.591 where: short stacking energy: -35.177 Base-Backbone interact. energy: -0.165 local terms energy: -44.590121 where: bonds (distance) C4'-P energy: -14.881 bonds (distance) P-C4' energy: -6.988 flat angles C4'-P-C4' energy: -14.305 flat angles P-C4'-P energy: -2.623 tors. eta vs tors. theta energy: -5.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -70.988686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -70.988686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -70.988686 (E_RNA) where: Base-Base interactions energy: -26.300 where: short stacking energy: -22.872 Base-Backbone interact. energy: -0.967 local terms energy: -43.721143 where: bonds (distance) C4'-P energy: -9.406 bonds (distance) P-C4' energy: -14.662 flat angles C4'-P-C4' energy: -11.296 flat angles P-C4'-P energy: -7.040 tors. eta vs tors. theta energy: -1.317 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: 1, replica: 2 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -197.914112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.914112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.914112 (E_RNA) where: Base-Base interactions energy: -119.539 where: short stacking energy: -71.959 Base-Backbone interact. energy: -0.025 local terms energy: -78.350481 where: bonds (distance) C4'-P energy: -15.362 bonds (distance) P-C4' energy: -16.174 flat angles C4'-P-C4' energy: -16.722 flat angles P-C4'-P energy: -9.855 tors. eta vs tors. theta energy: -20.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -199.830437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.830437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.830437 (E_RNA) where: Base-Base interactions energy: -120.056 where: short stacking energy: -74.455 Base-Backbone interact. energy: -0.228 local terms energy: -79.546393 where: bonds (distance) C4'-P energy: -12.223 bonds (distance) P-C4' energy: -16.424 flat angles C4'-P-C4' energy: -16.460 flat angles P-C4'-P energy: -11.528 tors. eta vs tors. theta energy: -22.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -154.316447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.316447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.316447 (E_RNA) where: Base-Base interactions energy: -90.265 where: short stacking energy: -51.200 Base-Backbone interact. energy: -0.167 local terms energy: -63.884273 where: bonds (distance) C4'-P energy: -16.102 bonds (distance) P-C4' energy: -17.107 flat angles C4'-P-C4' energy: -11.185 flat angles P-C4'-P energy: -7.086 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: 4, replica: 3 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -166.957205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.957205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.957205 (E_RNA) where: Base-Base interactions energy: -102.771 where: short stacking energy: -49.798 Base-Backbone interact. energy: -0.147 local terms energy: -64.039402 where: bonds (distance) C4'-P energy: -14.698 bonds (distance) P-C4' energy: -13.359 flat angles C4'-P-C4' energy: -16.168 flat angles P-C4'-P energy: -4.836 tors. eta vs tors. theta energy: -14.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -100.308932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.308932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.308932 (E_RNA) where: Base-Base interactions energy: -43.171 where: short stacking energy: -28.285 Base-Backbone interact. energy: -0.330 local terms energy: -56.808139 where: bonds (distance) C4'-P energy: -15.730 bonds (distance) P-C4' energy: -13.763 flat angles C4'-P-C4' energy: -14.184 flat angles P-C4'-P energy: -9.563 tors. eta vs tors. theta energy: -3.568 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: 7 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -110.118856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.118856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.118856 (E_RNA) where: Base-Base interactions energy: -55.368 where: short stacking energy: -30.850 Base-Backbone interact. energy: -0.577 local terms energy: -54.173911 where: bonds (distance) C4'-P energy: -11.983 bonds (distance) P-C4' energy: -16.657 flat angles C4'-P-C4' energy: -14.109 flat angles P-C4'-P energy: -5.165 tors. eta vs tors. theta energy: -6.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -105.110954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.110954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.110954 (E_RNA) where: Base-Base interactions energy: -55.056 where: short stacking energy: -40.893 Base-Backbone interact. energy: 0.130 local terms energy: -50.184393 where: bonds (distance) C4'-P energy: -15.171 bonds (distance) P-C4' energy: -9.998 flat angles C4'-P-C4' energy: -15.938 flat angles P-C4'-P energy: -4.988 tors. eta vs tors. theta energy: -4.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -93.680617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.680617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.680617 (E_RNA) where: Base-Base interactions energy: -36.471 where: short stacking energy: -36.471 Base-Backbone interact. energy: -0.032 local terms energy: -57.177780 where: bonds (distance) C4'-P energy: -13.044 bonds (distance) P-C4' energy: -10.013 flat angles C4'-P-C4' energy: -15.081 flat angles P-C4'-P energy: -8.277 tors. eta vs tors. theta energy: -10.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -92.882434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.882434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.882434 (E_RNA) where: Base-Base interactions energy: -40.758 where: short stacking energy: -17.228 Base-Backbone interact. energy: -1.260 local terms energy: -50.863914 where: bonds (distance) C4'-P energy: -9.665 bonds (distance) P-C4' energy: -15.508 flat angles C4'-P-C4' energy: -14.325 flat angles P-C4'-P energy: -11.384 tors. eta vs tors. theta energy: 0.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -93.621772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.621772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.621772 (E_RNA) where: Base-Base interactions energy: -33.658 where: short stacking energy: -27.193 Base-Backbone interact. energy: -0.155 local terms energy: -59.809724 where: bonds (distance) C4'-P energy: -12.422 bonds (distance) P-C4' energy: -14.399 flat angles C4'-P-C4' energy: -15.059 flat angles P-C4'-P energy: -8.648 tors. eta vs tors. theta energy: -9.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -193.552649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.552649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.552649 (E_RNA) where: Base-Base interactions energy: -118.383 where: short stacking energy: -67.683 Base-Backbone interact. energy: -0.001 local terms energy: -75.168638 where: bonds (distance) C4'-P energy: -15.966 bonds (distance) P-C4' energy: -14.671 flat angles C4'-P-C4' energy: -16.031 flat angles P-C4'-P energy: -10.011 tors. eta vs tors. theta energy: -18.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -198.676188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.676188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.676188 (E_RNA) where: Base-Base interactions energy: -118.079 where: short stacking energy: -64.330 Base-Backbone interact. energy: -0.001 local terms energy: -80.596061 where: bonds (distance) C4'-P energy: -16.181 bonds (distance) P-C4' energy: -15.963 flat angles C4'-P-C4' energy: -16.493 flat angles P-C4'-P energy: -14.432 tors. eta vs tors. theta energy: -17.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -146.432845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.432845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.432845 (E_RNA) where: Base-Base interactions energy: -84.658 where: short stacking energy: -46.356 Base-Backbone interact. energy: -0.565 local terms energy: -61.209494 where: bonds (distance) C4'-P energy: -12.346 bonds (distance) P-C4' energy: -13.679 flat angles C4'-P-C4' energy: -15.929 flat angles P-C4'-P energy: -6.309 tors. eta vs tors. theta energy: -12.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -158.108416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.108416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.108416 (E_RNA) where: Base-Base interactions energy: -95.082 where: short stacking energy: -50.241 Base-Backbone interact. energy: 0.125 local terms energy: -63.152273 where: bonds (distance) C4'-P energy: -13.655 bonds (distance) P-C4' energy: -14.219 flat angles C4'-P-C4' energy: -13.778 flat angles P-C4'-P energy: -8.066 tors. eta vs tors. theta energy: -13.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -99.245729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.245729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.245729 (E_RNA) where: Base-Base interactions energy: -39.924 where: short stacking energy: -38.866 Base-Backbone interact. energy: 0.535 local terms energy: -59.857038 where: bonds (distance) C4'-P energy: -14.557 bonds (distance) P-C4' energy: -16.163 flat angles C4'-P-C4' energy: -13.321 flat angles P-C4'-P energy: -10.342 tors. eta vs tors. theta energy: -5.475 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: 8 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -91.388195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.388195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.388195 (E_RNA) where: Base-Base interactions energy: -40.075 where: short stacking energy: -30.860 Base-Backbone interact. energy: -0.540 local terms energy: -50.773104 where: bonds (distance) C4'-P energy: -14.343 bonds (distance) P-C4' energy: -14.635 flat angles C4'-P-C4' energy: -14.095 flat angles P-C4'-P energy: -7.188 tors. eta vs tors. theta energy: -0.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -78.189318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.189318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.189318 (E_RNA) where: Base-Base interactions energy: -26.742 where: short stacking energy: -23.885 Base-Backbone interact. energy: -0.243 local terms energy: -51.204029 where: bonds (distance) C4'-P energy: -11.012 bonds (distance) P-C4' energy: -11.532 flat angles C4'-P-C4' energy: -14.600 flat angles P-C4'-P energy: -10.489 tors. eta vs tors. theta energy: -3.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -75.108442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.108442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.108442 (E_RNA) where: Base-Base interactions energy: -31.426 where: short stacking energy: -19.836 Base-Backbone interact. energy: -0.720 local terms energy: -42.962489 where: bonds (distance) C4'-P energy: -11.838 bonds (distance) P-C4' energy: -15.247 flat angles C4'-P-C4' energy: -10.223 flat angles P-C4'-P energy: -8.392 tors. eta vs tors. theta energy: 2.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -88.511914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.511914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.511914 (E_RNA) where: Base-Base interactions energy: -34.557 where: short stacking energy: -34.557 Base-Backbone interact. energy: -0.508 local terms energy: -53.446192 where: bonds (distance) C4'-P energy: -11.566 bonds (distance) P-C4' energy: -14.063 flat angles C4'-P-C4' energy: -13.041 flat angles P-C4'-P energy: -9.726 tors. eta vs tors. theta energy: -5.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -83.125244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.125244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.125244 (E_RNA) where: Base-Base interactions energy: -34.972 where: short stacking energy: -22.850 Base-Backbone interact. energy: -0.139 local terms energy: -48.014550 where: bonds (distance) C4'-P energy: -15.134 bonds (distance) P-C4' energy: -11.254 flat angles C4'-P-C4' energy: -14.579 flat angles P-C4'-P energy: -6.349 tors. eta vs tors. theta energy: -0.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -193.679791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.679791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.679791 (E_RNA) where: Base-Base interactions energy: -113.489 where: short stacking energy: -68.843 Base-Backbone interact. energy: -0.001 local terms energy: -80.190161 where: bonds (distance) C4'-P energy: -13.465 bonds (distance) P-C4' energy: -18.186 flat angles C4'-P-C4' energy: -16.162 flat angles P-C4'-P energy: -14.211 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: 2, replica: 2 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -204.174394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.174394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.174394 (E_RNA) where: Base-Base interactions energy: -122.805 where: short stacking energy: -71.897 Base-Backbone interact. energy: -0.351 local terms energy: -81.019119 where: bonds (distance) C4'-P energy: -14.441 bonds (distance) P-C4' energy: -16.663 flat angles C4'-P-C4' energy: -15.070 flat angles P-C4'-P energy: -12.540 tors. eta vs tors. theta energy: -22.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -157.295273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.295273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.295273 (E_RNA) where: Base-Base interactions energy: -101.756 where: short stacking energy: -53.258 Base-Backbone interact. energy: -0.174 local terms energy: -55.365170 where: bonds (distance) C4'-P energy: -9.819 bonds (distance) P-C4' energy: -10.648 flat angles C4'-P-C4' energy: -17.351 flat angles P-C4'-P energy: -4.761 tors. eta vs tors. theta energy: -12.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -131.594497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.594497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.594497 (E_RNA) where: Base-Base interactions energy: -67.652 where: short stacking energy: -53.191 Base-Backbone interact. energy: 0.179 local terms energy: -64.121040 where: bonds (distance) C4'-P energy: -16.082 bonds (distance) P-C4' energy: -10.875 flat angles C4'-P-C4' energy: -14.138 flat angles P-C4'-P energy: -13.531 tors. eta vs tors. theta energy: -9.494 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: 7 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -99.652291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.652291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.652291 (E_RNA) where: Base-Base interactions energy: -35.047 where: short stacking energy: -32.057 Base-Backbone interact. energy: 0.567 local terms energy: -65.172243 where: bonds (distance) C4'-P energy: -15.862 bonds (distance) P-C4' energy: -16.212 flat angles C4'-P-C4' energy: -13.342 flat angles P-C4'-P energy: -12.986 tors. eta vs tors. theta energy: -6.770 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: 8 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -102.282309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.282309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.282309 (E_RNA) where: Base-Base interactions energy: -42.060 where: short stacking energy: -42.060 Base-Backbone interact. energy: -0.035 local terms energy: -60.186771 where: bonds (distance) C4'-P energy: -16.140 bonds (distance) P-C4' energy: -15.810 flat angles C4'-P-C4' energy: -10.847 flat angles P-C4'-P energy: -10.044 tors. eta vs tors. theta energy: -7.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -94.361764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.361764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.361764 (E_RNA) where: Base-Base interactions energy: -38.179 where: short stacking energy: -35.388 Base-Backbone interact. energy: -0.013 local terms energy: -56.170628 where: bonds (distance) C4'-P energy: -7.047 bonds (distance) P-C4' energy: -16.939 flat angles C4'-P-C4' energy: -11.614 flat angles P-C4'-P energy: -11.458 tors. eta vs tors. theta energy: -9.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -84.557165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.557165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.557165 (E_RNA) where: Base-Base interactions energy: -39.572 where: short stacking energy: -20.361 Base-Backbone interact. energy: -1.057 local terms energy: -43.927849 where: bonds (distance) C4'-P energy: -16.537 bonds (distance) P-C4' energy: -12.657 flat angles C4'-P-C4' energy: -6.523 flat angles P-C4'-P energy: -9.398 tors. eta vs tors. theta energy: 1.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -79.274586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.274586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.274586 (E_RNA) where: Base-Base interactions energy: -28.893 where: short stacking energy: -25.380 Base-Backbone interact. energy: 0.136 local terms energy: -50.517918 where: bonds (distance) C4'-P energy: -11.680 bonds (distance) P-C4' energy: -11.912 flat angles C4'-P-C4' energy: -14.368 flat angles P-C4'-P energy: -7.288 tors. eta vs tors. theta energy: -5.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -75.673631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.673631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.673631 (E_RNA) where: Base-Base interactions energy: -26.922 where: short stacking energy: -17.092 Base-Backbone interact. energy: -0.169 local terms energy: -48.582348 where: bonds (distance) C4'-P energy: -13.470 bonds (distance) P-C4' energy: -13.608 flat angles C4'-P-C4' energy: -13.247 flat angles P-C4'-P energy: -10.194 tors. eta vs tors. theta energy: 1.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -196.985088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.985088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.985088 (E_RNA) where: Base-Base interactions energy: -117.749 where: short stacking energy: -75.188 Base-Backbone interact. energy: -0.000 local terms energy: -79.235692 where: bonds (distance) C4'-P energy: -15.862 bonds (distance) P-C4' energy: -15.667 flat angles C4'-P-C4' energy: -17.621 flat angles P-C4'-P energy: -9.984 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: 2, replica: 2 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -194.020944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.020944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.020944 (E_RNA) where: Base-Base interactions energy: -116.796 where: short stacking energy: -71.740 Base-Backbone interact. energy: -0.062 local terms energy: -77.162749 where: bonds (distance) C4'-P energy: -13.279 bonds (distance) P-C4' energy: -18.197 flat angles C4'-P-C4' energy: -16.652 flat angles P-C4'-P energy: -9.876 tors. eta vs tors. theta energy: -19.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -165.373607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.373607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.373607 (E_RNA) where: Base-Base interactions energy: -107.457 where: short stacking energy: -45.654 Base-Backbone interact. energy: -0.083 local terms energy: -57.833493 where: bonds (distance) C4'-P energy: -11.452 bonds (distance) P-C4' energy: -16.575 flat angles C4'-P-C4' energy: -10.627 flat angles P-C4'-P energy: -9.343 tors. eta vs tors. theta energy: -9.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -142.317323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.317323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.317323 (E_RNA) where: Base-Base interactions energy: -81.351 where: short stacking energy: -50.459 Base-Backbone interact. energy: -0.007 local terms energy: -60.958746 where: bonds (distance) C4'-P energy: -12.506 bonds (distance) P-C4' energy: -15.262 flat angles C4'-P-C4' energy: -15.683 flat angles P-C4'-P energy: -7.309 tors. eta vs tors. theta energy: -10.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -106.115153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.115153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.115153 (E_RNA) where: Base-Base interactions energy: -41.062 where: short stacking energy: -30.657 Base-Backbone interact. energy: -0.079 local terms energy: -64.974097 where: bonds (distance) C4'-P energy: -13.043 bonds (distance) P-C4' energy: -16.808 flat angles C4'-P-C4' energy: -14.790 flat angles P-C4'-P energy: -10.391 tors. eta vs tors. theta energy: -9.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -100.311430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.311430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.311430 (E_RNA) where: Base-Base interactions energy: -43.102 where: short stacking energy: -39.579 Base-Backbone interact. energy: -0.108 local terms energy: -57.101542 where: bonds (distance) C4'-P energy: -16.180 bonds (distance) P-C4' energy: -6.992 flat angles C4'-P-C4' energy: -14.346 flat angles P-C4'-P energy: -10.089 tors. eta vs tors. theta energy: -9.495 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: 6 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -93.287663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.287663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.287663 (E_RNA) where: Base-Base interactions energy: -40.146 where: short stacking energy: -27.795 Base-Backbone interact. energy: -0.730 local terms energy: -52.411401 where: bonds (distance) C4'-P energy: -14.202 bonds (distance) P-C4' energy: -15.048 flat angles C4'-P-C4' energy: -10.817 flat angles P-C4'-P energy: -8.019 tors. eta vs tors. theta energy: -4.326 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: 10 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -76.564357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.564357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.564357 (E_RNA) where: Base-Base interactions energy: -24.893 where: short stacking energy: -24.893 Base-Backbone interact. energy: -0.035 local terms energy: -51.636574 where: bonds (distance) C4'-P energy: -15.080 bonds (distance) P-C4' energy: -15.261 flat angles C4'-P-C4' energy: -7.278 flat angles P-C4'-P energy: -9.611 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: 72 Temperature: 1.300000 Total energy: -86.237778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.237778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.237778 (E_RNA) where: Base-Base interactions energy: -37.059 where: short stacking energy: -37.059 Base-Backbone interact. energy: -0.519 local terms energy: -48.659129 where: bonds (distance) C4'-P energy: -11.477 bonds (distance) P-C4' energy: -8.613 flat angles C4'-P-C4' energy: -12.464 flat angles P-C4'-P energy: -9.756 tors. eta vs tors. theta energy: -6.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -84.587224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.587224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.587224 (E_RNA) where: Base-Base interactions energy: -31.716 where: short stacking energy: -23.910 Base-Backbone interact. energy: 0.566 local terms energy: -53.437625 where: bonds (distance) C4'-P energy: -7.844 bonds (distance) P-C4' energy: -15.532 flat angles C4'-P-C4' energy: -17.531 flat angles P-C4'-P energy: -6.947 tors. eta vs tors. theta energy: -5.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -201.243843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.243843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.243843 (E_RNA) where: Base-Base interactions energy: -124.971 where: short stacking energy: -74.312 Base-Backbone interact. energy: -0.037 local terms energy: -76.236496 where: bonds (distance) C4'-P energy: -13.350 bonds (distance) P-C4' energy: -13.738 flat angles C4'-P-C4' energy: -17.014 flat angles P-C4'-P energy: -10.456 tors. eta vs tors. theta energy: -21.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -167.145302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.145302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.145302 (E_RNA) where: Base-Base interactions energy: -99.023 where: short stacking energy: -51.104 Base-Backbone interact. energy: -0.210 local terms energy: -67.912342 where: bonds (distance) C4'-P energy: -13.553 bonds (distance) P-C4' energy: -14.291 flat angles C4'-P-C4' energy: -15.772 flat angles P-C4'-P energy: -10.303 tors. eta vs tors. theta energy: -13.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -181.386119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.386119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.386119 (E_RNA) where: Base-Base interactions energy: -118.578 where: short stacking energy: -58.467 Base-Backbone interact. energy: -0.106 local terms energy: -62.701866 where: bonds (distance) C4'-P energy: -15.821 bonds (distance) P-C4' energy: -13.039 flat angles C4'-P-C4' energy: -13.230 flat angles P-C4'-P energy: -10.591 tors. eta vs tors. theta energy: -10.021 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: 9 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -149.650989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.650989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.650989 (E_RNA) where: Base-Base interactions energy: -79.538 where: short stacking energy: -51.188 Base-Backbone interact. energy: -0.045 local terms energy: -70.068342 where: bonds (distance) C4'-P energy: -14.662 bonds (distance) P-C4' energy: -16.899 flat angles C4'-P-C4' energy: -16.692 flat angles P-C4'-P energy: -7.823 tors. eta vs tors. theta energy: -13.993 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: 8 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -118.908792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.908792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.908792 (E_RNA) where: Base-Base interactions energy: -59.731 where: short stacking energy: -36.094 Base-Backbone interact. energy: -0.563 local terms energy: -58.615086 where: bonds (distance) C4'-P energy: -13.267 bonds (distance) P-C4' energy: -17.252 flat angles C4'-P-C4' energy: -15.806 flat angles P-C4'-P energy: -6.654 tors. eta vs tors. theta energy: -5.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -108.539323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.539323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.539323 (E_RNA) where: Base-Base interactions energy: -47.933 where: short stacking energy: -28.258 Base-Backbone interact. energy: -0.184 local terms energy: -60.421687 where: bonds (distance) C4'-P energy: -14.421 bonds (distance) P-C4' energy: -15.706 flat angles C4'-P-C4' energy: -11.212 flat angles P-C4'-P energy: -13.304 tors. eta vs tors. theta energy: -5.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -83.306780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.306780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.306780 (E_RNA) where: Base-Base interactions energy: -42.024 where: short stacking energy: -25.796 Base-Backbone interact. energy: -1.072 local terms energy: -40.210428 where: bonds (distance) C4'-P energy: -10.786 bonds (distance) P-C4' energy: -14.722 flat angles C4'-P-C4' energy: -11.472 flat angles P-C4'-P energy: -8.640 tors. eta vs tors. theta energy: 5.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -91.363057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.363057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.363057 (E_RNA) where: Base-Base interactions energy: -45.516 where: short stacking energy: -31.875 Base-Backbone interact. energy: -0.276 local terms energy: -45.571317 where: bonds (distance) C4'-P energy: -11.412 bonds (distance) P-C4' energy: -17.044 flat angles C4'-P-C4' energy: -4.211 flat angles P-C4'-P energy: -10.883 tors. eta vs tors. theta energy: -2.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -73.643045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.643045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.643045 (E_RNA) where: Base-Base interactions energy: -22.050 where: short stacking energy: -18.462 Base-Backbone interact. energy: -0.161 local terms energy: -51.431947 where: bonds (distance) C4'-P energy: -16.661 bonds (distance) P-C4' energy: -16.125 flat angles C4'-P-C4' energy: -15.152 flat angles P-C4'-P energy: -3.236 tors. eta vs tors. theta energy: -0.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -72.464338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.464338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.464338 (E_RNA) where: Base-Base interactions energy: -24.975 where: short stacking energy: -24.975 Base-Backbone interact. energy: -0.819 local terms energy: -46.670695 where: bonds (distance) C4'-P energy: -11.640 bonds (distance) P-C4' energy: -14.552 flat angles C4'-P-C4' energy: -9.088 flat angles P-C4'-P energy: -7.931 tors. eta vs tors. theta energy: -3.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -204.132721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.132721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.132721 (E_RNA) where: Base-Base interactions energy: -124.293 where: short stacking energy: -73.512 Base-Backbone interact. energy: -0.003 local terms energy: -79.836215 where: bonds (distance) C4'-P energy: -16.156 bonds (distance) P-C4' energy: -12.881 flat angles C4'-P-C4' energy: -17.006 flat angles P-C4'-P energy: -12.740 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: 2, replica: 3 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -176.135631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.135631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.135631 (E_RNA) where: Base-Base interactions energy: -99.328 where: short stacking energy: -61.139 Base-Backbone interact. energy: -0.001 local terms energy: -76.806427 where: bonds (distance) C4'-P energy: -15.353 bonds (distance) P-C4' energy: -17.368 flat angles C4'-P-C4' energy: -16.096 flat angles P-C4'-P energy: -9.176 tors. eta vs tors. theta energy: -18.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -187.181812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.181812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.181812 (E_RNA) where: Base-Base interactions energy: -112.711 where: short stacking energy: -65.294 Base-Backbone interact. energy: -0.335 local terms energy: -74.136596 where: bonds (distance) C4'-P energy: -15.241 bonds (distance) P-C4' energy: -14.074 flat angles C4'-P-C4' energy: -16.013 flat angles P-C4'-P energy: -9.470 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: 4, replica: 9 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -135.107238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.107238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.107238 (E_RNA) where: Base-Base interactions energy: -75.548 where: short stacking energy: -48.377 Base-Backbone interact. energy: -0.080 local terms energy: -59.479206 where: bonds (distance) C4'-P energy: -12.595 bonds (distance) P-C4' energy: -17.932 flat angles C4'-P-C4' energy: -9.669 flat angles P-C4'-P energy: -9.744 tors. eta vs tors. theta energy: -9.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -97.958791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.958791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.958791 (E_RNA) where: Base-Base interactions energy: -46.731 where: short stacking energy: -42.652 Base-Backbone interact. energy: -0.285 local terms energy: -50.942436 where: bonds (distance) C4'-P energy: -16.698 bonds (distance) P-C4' energy: -14.468 flat angles C4'-P-C4' energy: -4.158 flat angles P-C4'-P energy: -7.736 tors. eta vs tors. theta energy: -7.882 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: 8 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -111.323289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.323289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.323289 (E_RNA) where: Base-Base interactions energy: -44.419 where: short stacking energy: -40.297 Base-Backbone interact. energy: -0.095 local terms energy: -66.809307 where: bonds (distance) C4'-P energy: -11.759 bonds (distance) P-C4' energy: -16.749 flat angles C4'-P-C4' energy: -15.104 flat angles P-C4'-P energy: -8.604 tors. eta vs tors. theta energy: -14.594 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: 4 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -95.753634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.753634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.753634 (E_RNA) where: Base-Base interactions energy: -48.134 where: short stacking energy: -37.120 Base-Backbone interact. energy: 1.800 local terms energy: -49.419894 where: bonds (distance) C4'-P energy: -12.377 bonds (distance) P-C4' energy: -12.257 flat angles C4'-P-C4' energy: -14.579 flat angles P-C4'-P energy: -5.902 tors. eta vs tors. theta energy: -4.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -76.897627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.897627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.897627 (E_RNA) where: Base-Base interactions energy: -25.445 where: short stacking energy: -18.305 Base-Backbone interact. energy: 0.002 local terms energy: -51.454937 where: bonds (distance) C4'-P energy: -15.295 bonds (distance) P-C4' energy: -17.230 flat angles C4'-P-C4' energy: -12.510 flat angles P-C4'-P energy: -8.126 tors. eta vs tors. theta energy: 1.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -81.241489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.241489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.241489 (E_RNA) where: Base-Base interactions energy: -36.911 where: short stacking energy: -34.824 Base-Backbone interact. energy: 0.215 local terms energy: -44.545297 where: bonds (distance) C4'-P energy: -14.644 bonds (distance) P-C4' energy: -14.719 flat angles C4'-P-C4' energy: -10.785 flat angles P-C4'-P energy: -0.959 tors. eta vs tors. theta energy: -3.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -84.298981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.298981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.298981 (E_RNA) where: Base-Base interactions energy: -24.141 where: short stacking energy: -23.932 Base-Backbone interact. energy: -0.171 local terms energy: -59.987012 where: bonds (distance) C4'-P energy: -14.648 bonds (distance) P-C4' energy: -16.607 flat angles C4'-P-C4' energy: -14.152 flat angles P-C4'-P energy: -7.416 tors. eta vs tors. theta energy: -7.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -198.752819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.752819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.752819 (E_RNA) where: Base-Base interactions energy: -124.561 where: short stacking energy: -74.913 Base-Backbone interact. energy: -0.268 local terms energy: -73.923873 where: bonds (distance) C4'-P energy: -14.074 bonds (distance) P-C4' energy: -13.800 flat angles C4'-P-C4' energy: -13.152 flat angles P-C4'-P energy: -12.144 tors. eta vs tors. theta energy: -20.754 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: 2, replica: 2 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -187.343604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.343604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.343604 (E_RNA) where: Base-Base interactions energy: -112.667 where: short stacking energy: -64.707 Base-Backbone interact. energy: -0.637 local terms energy: -74.039576 where: bonds (distance) C4'-P energy: -14.496 bonds (distance) P-C4' energy: -11.180 flat angles C4'-P-C4' energy: -16.523 flat angles P-C4'-P energy: -10.139 tors. eta vs tors. theta energy: -21.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -176.177375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.177375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.177375 (E_RNA) where: Base-Base interactions energy: -105.489 where: short stacking energy: -60.788 Base-Backbone interact. energy: 0.573 local terms energy: -71.261201 where: bonds (distance) C4'-P energy: -13.817 bonds (distance) P-C4' energy: -17.274 flat angles C4'-P-C4' energy: -14.497 flat angles P-C4'-P energy: -10.890 tors. eta vs tors. theta energy: -14.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -112.380607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.380607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.380607 (E_RNA) where: Base-Base interactions energy: -48.225 where: short stacking energy: -44.699 Base-Backbone interact. energy: -0.053 local terms energy: -64.102155 where: bonds (distance) C4'-P energy: -14.227 bonds (distance) P-C4' energy: -13.924 flat angles C4'-P-C4' energy: -16.002 flat angles P-C4'-P energy: -8.971 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: 5, replica: 9 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -105.490634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.490634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.490634 (E_RNA) where: Base-Base interactions energy: -42.603 where: short stacking energy: -31.707 Base-Backbone interact. energy: 0.091 local terms energy: -62.978365 where: bonds (distance) C4'-P energy: -14.689 bonds (distance) P-C4' energy: -16.625 flat angles C4'-P-C4' energy: -17.611 flat angles P-C4'-P energy: -7.328 tors. eta vs tors. theta energy: -6.725 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: 4 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -91.708562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.708562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.708562 (E_RNA) where: Base-Base interactions energy: -42.731 where: short stacking energy: -29.410 Base-Backbone interact. energy: 1.457 local terms energy: -50.434277 where: bonds (distance) C4'-P energy: -12.268 bonds (distance) P-C4' energy: -17.500 flat angles C4'-P-C4' energy: -14.530 flat angles P-C4'-P energy: -3.307 tors. eta vs tors. theta energy: -2.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -86.077624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.077624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.077624 (E_RNA) where: Base-Base interactions energy: -30.977 where: short stacking energy: -30.977 Base-Backbone interact. energy: 0.502 local terms energy: -55.602461 where: bonds (distance) C4'-P energy: -13.520 bonds (distance) P-C4' energy: -18.637 flat angles C4'-P-C4' energy: -12.336 flat angles P-C4'-P energy: -4.658 tors. eta vs tors. theta energy: -6.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -82.574385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.574385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.574385 (E_RNA) where: Base-Base interactions energy: -43.252 where: short stacking energy: -34.625 Base-Backbone interact. energy: -0.152 local terms energy: -39.170776 where: bonds (distance) C4'-P energy: -12.869 bonds (distance) P-C4' energy: -8.627 flat angles C4'-P-C4' energy: -13.105 flat angles P-C4'-P energy: 0.851 tors. eta vs tors. theta energy: -5.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -90.729878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.729878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.729878 (E_RNA) where: Base-Base interactions energy: -46.636 where: short stacking energy: -22.915 Base-Backbone interact. energy: -0.200 local terms energy: -43.893778 where: bonds (distance) C4'-P energy: -12.297 bonds (distance) P-C4' energy: -8.328 flat angles C4'-P-C4' energy: -11.043 flat angles P-C4'-P energy: -7.863 tors. eta vs tors. theta energy: -4.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -72.883482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.883482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.883482 (E_RNA) where: Base-Base interactions energy: -34.237 where: short stacking energy: -34.637 Base-Backbone interact. energy: -0.023 local terms energy: -38.622829 where: bonds (distance) C4'-P energy: -8.398 bonds (distance) P-C4' energy: -11.451 flat angles C4'-P-C4' energy: -3.854 flat angles P-C4'-P energy: -8.998 tors. eta vs tors. theta energy: -5.921 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: 76 Temperature: 0.900000 Total energy: -192.445202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.445202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.445202 (E_RNA) where: Base-Base interactions energy: -115.926 where: short stacking energy: -68.403 Base-Backbone interact. energy: -0.119 local terms energy: -76.399932 where: bonds (distance) C4'-P energy: -15.519 bonds (distance) P-C4' energy: -17.362 flat angles C4'-P-C4' energy: -15.444 flat angles P-C4'-P energy: -10.765 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: 2, replica: 2 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -197.233449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.233449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.233449 (E_RNA) where: Base-Base interactions energy: -113.192 where: short stacking energy: -69.298 Base-Backbone interact. energy: -0.040 local terms energy: -84.001491 where: bonds (distance) C4'-P energy: -15.710 bonds (distance) P-C4' energy: -14.644 flat angles C4'-P-C4' energy: -16.682 flat angles P-C4'-P energy: -13.549 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: 3, replica: 3 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -172.434188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.434188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.434188 (E_RNA) where: Base-Base interactions energy: -98.368 where: short stacking energy: -43.858 Base-Backbone interact. energy: -0.641 local terms energy: -73.424438 where: bonds (distance) C4'-P energy: -17.435 bonds (distance) P-C4' energy: -16.047 flat angles C4'-P-C4' energy: -15.825 flat angles P-C4'-P energy: -10.936 tors. eta vs tors. theta energy: -13.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -100.188188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.188188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.188188 (E_RNA) where: Base-Base interactions energy: -42.469 where: short stacking energy: -39.603 Base-Backbone interact. energy: -0.235 local terms energy: -57.484693 where: bonds (distance) C4'-P energy: -13.420 bonds (distance) P-C4' energy: -12.461 flat angles C4'-P-C4' energy: -13.155 flat angles P-C4'-P energy: -10.193 tors. eta vs tors. theta energy: -8.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -111.609194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.609194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.609194 (E_RNA) where: Base-Base interactions energy: -66.940 where: short stacking energy: -41.665 Base-Backbone interact. energy: -0.091 local terms energy: -44.578736 where: bonds (distance) C4'-P energy: -9.415 bonds (distance) P-C4' energy: -15.054 flat angles C4'-P-C4' energy: -11.017 flat angles P-C4'-P energy: -4.475 tors. eta vs tors. theta energy: -4.618 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: 9 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -92.176377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.176377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.176377 (E_RNA) where: Base-Base interactions energy: -37.334 where: short stacking energy: -35.616 Base-Backbone interact. energy: -0.143 local terms energy: -54.699788 where: bonds (distance) C4'-P energy: -11.993 bonds (distance) P-C4' energy: -14.984 flat angles C4'-P-C4' energy: -17.464 flat angles P-C4'-P energy: -5.948 tors. eta vs tors. theta energy: -4.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -95.406713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.406713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.406713 (E_RNA) where: Base-Base interactions energy: -44.612 where: short stacking energy: -30.147 Base-Backbone interact. energy: -0.353 local terms energy: -50.441762 where: bonds (distance) C4'-P energy: -13.598 bonds (distance) P-C4' energy: -12.020 flat angles C4'-P-C4' energy: -15.376 flat angles P-C4'-P energy: -8.096 tors. eta vs tors. theta energy: -1.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -85.253697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.253697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.253697 (E_RNA) where: Base-Base interactions energy: -26.763 where: short stacking energy: -25.300 Base-Backbone interact. energy: 0.123 local terms energy: -58.614277 where: bonds (distance) C4'-P energy: -13.804 bonds (distance) P-C4' energy: -11.077 flat angles C4'-P-C4' energy: -11.776 flat angles P-C4'-P energy: -10.073 tors. eta vs tors. theta energy: -11.884 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: 76 Temperature: 1.300000 Total energy: -85.215943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.215943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.215943 (E_RNA) where: Base-Base interactions energy: -33.127 where: short stacking energy: -31.301 Base-Backbone interact. energy: -0.245 local terms energy: -51.843435 where: bonds (distance) C4'-P energy: -12.041 bonds (distance) P-C4' energy: -14.870 flat angles C4'-P-C4' energy: -10.996 flat angles P-C4'-P energy: -7.570 tors. eta vs tors. theta energy: -6.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -73.021414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.021414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.021414 (E_RNA) where: Base-Base interactions energy: -22.917 where: short stacking energy: -22.917 Base-Backbone interact. energy: -0.208 local terms energy: -49.896568 where: bonds (distance) C4'-P energy: -13.864 bonds (distance) P-C4' energy: -17.242 flat angles C4'-P-C4' energy: -10.917 flat angles P-C4'-P energy: -6.677 tors. eta vs tors. theta energy: -1.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -200.296524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.296524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.296524 (E_RNA) where: Base-Base interactions energy: -118.721 where: short stacking energy: -71.652 Base-Backbone interact. energy: -0.003 local terms energy: -81.573259 where: bonds (distance) C4'-P energy: -13.779 bonds (distance) P-C4' energy: -16.145 flat angles C4'-P-C4' energy: -17.362 flat angles P-C4'-P energy: -12.804 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: 2, replica: 2 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -196.309310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.309310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.309310 (E_RNA) where: Base-Base interactions energy: -115.438 where: short stacking energy: -68.156 Base-Backbone interact. energy: -0.003 local terms energy: -80.868849 where: bonds (distance) C4'-P energy: -15.642 bonds (distance) P-C4' energy: -18.715 flat angles C4'-P-C4' energy: -15.027 flat angles P-C4'-P energy: -10.021 tors. eta vs tors. theta energy: -21.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -151.487953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.487953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.487953 (E_RNA) where: Base-Base interactions energy: -92.740 where: short stacking energy: -41.947 Base-Backbone interact. energy: -0.345 local terms energy: -58.402784 where: bonds (distance) C4'-P energy: -14.736 bonds (distance) P-C4' energy: -15.191 flat angles C4'-P-C4' energy: -15.217 flat angles P-C4'-P energy: -5.147 tors. eta vs tors. theta energy: -8.112 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: 4 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -140.171904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.171904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.171904 (E_RNA) where: Base-Base interactions energy: -72.847 where: short stacking energy: -55.833 Base-Backbone interact. energy: -0.064 local terms energy: -67.261453 where: bonds (distance) C4'-P energy: -13.995 bonds (distance) P-C4' energy: -13.499 flat angles C4'-P-C4' energy: -17.287 flat angles P-C4'-P energy: -8.702 tors. eta vs tors. theta energy: -13.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -115.659315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.659315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.659315 (E_RNA) where: Base-Base interactions energy: -52.676 where: short stacking energy: -44.466 Base-Backbone interact. energy: -0.061 local terms energy: -62.922196 where: bonds (distance) C4'-P energy: -16.094 bonds (distance) P-C4' energy: -14.666 flat angles C4'-P-C4' energy: -16.074 flat angles P-C4'-P energy: -7.338 tors. eta vs tors. theta energy: -8.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -105.691231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.691231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.691231 (E_RNA) where: Base-Base interactions energy: -51.390 where: short stacking energy: -37.508 Base-Backbone interact. energy: -0.175 local terms energy: -54.125753 where: bonds (distance) C4'-P energy: -7.769 bonds (distance) P-C4' energy: -17.274 flat angles C4'-P-C4' energy: -9.988 flat angles P-C4'-P energy: -9.947 tors. eta vs tors. theta energy: -9.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -83.400134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.400134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.400134 (E_RNA) where: Base-Base interactions energy: -34.286 where: short stacking energy: -34.286 Base-Backbone interact. energy: -0.218 local terms energy: -48.895507 where: bonds (distance) C4'-P energy: -15.792 bonds (distance) P-C4' energy: -11.578 flat angles C4'-P-C4' energy: -10.166 flat angles P-C4'-P energy: -5.908 tors. eta vs tors. theta energy: -5.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -76.939649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.939649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.939649 (E_RNA) where: Base-Base interactions energy: -28.154 where: short stacking energy: -24.003 Base-Backbone interact. energy: -0.181 local terms energy: -48.604036 where: bonds (distance) C4'-P energy: -14.323 bonds (distance) P-C4' energy: -12.253 flat angles C4'-P-C4' energy: -11.345 flat angles P-C4'-P energy: -9.624 tors. eta vs tors. theta energy: -1.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -81.623188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.623188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.623188 (E_RNA) where: Base-Base interactions energy: -29.142 where: short stacking energy: -19.424 Base-Backbone interact. energy: -0.393 local terms energy: -52.087572 where: bonds (distance) C4'-P energy: -14.334 bonds (distance) P-C4' energy: -17.967 flat angles C4'-P-C4' energy: -12.455 flat angles P-C4'-P energy: -3.701 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: 10, replica: 7 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -68.747229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -68.747229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -68.747229 (E_RNA) where: Base-Base interactions energy: -27.912 where: short stacking energy: -27.912 Base-Backbone interact. energy: -0.139 local terms energy: -40.696364 where: bonds (distance) C4'-P energy: -10.641 bonds (distance) P-C4' energy: -7.973 flat angles C4'-P-C4' energy: -8.346 flat angles P-C4'-P energy: -10.674 tors. eta vs tors. theta energy: -3.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -202.354992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.354992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.354992 (E_RNA) where: Base-Base interactions energy: -124.044 where: short stacking energy: -76.541 Base-Backbone interact. energy: -1.395 local terms energy: -76.915687 where: bonds (distance) C4'-P energy: -13.512 bonds (distance) P-C4' energy: -15.537 flat angles C4'-P-C4' energy: -17.439 flat angles P-C4'-P energy: -8.616 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: 2, replica: 2 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -184.898752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.898752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.898752 (E_RNA) where: Base-Base interactions energy: -107.459 where: short stacking energy: -58.448 Base-Backbone interact. energy: -0.156 local terms energy: -77.283680 where: bonds (distance) C4'-P energy: -15.303 bonds (distance) P-C4' energy: -18.010 flat angles C4'-P-C4' energy: -16.402 flat angles P-C4'-P energy: -13.406 tors. eta vs tors. theta energy: -14.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -157.252434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.252434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.252434 (E_RNA) where: Base-Base interactions energy: -92.260 where: short stacking energy: -42.979 Base-Backbone interact. energy: -0.161 local terms energy: -64.831154 where: bonds (distance) C4'-P energy: -13.228 bonds (distance) P-C4' energy: -15.166 flat angles C4'-P-C4' energy: -15.280 flat angles P-C4'-P energy: -11.530 tors. eta vs tors. theta energy: -9.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -131.481365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.481365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.481365 (E_RNA) where: Base-Base interactions energy: -72.436 where: short stacking energy: -41.246 Base-Backbone interact. energy: -0.451 local terms energy: -58.594257 where: bonds (distance) C4'-P energy: -15.167 bonds (distance) P-C4' energy: -14.374 flat angles C4'-P-C4' energy: -13.447 flat angles P-C4'-P energy: -9.884 tors. eta vs tors. theta energy: -5.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -100.540490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.540490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.540490 (E_RNA) where: Base-Base interactions energy: -41.821 where: short stacking energy: -37.605 Base-Backbone interact. energy: -0.028 local terms energy: -58.691650 where: bonds (distance) C4'-P energy: -13.329 bonds (distance) P-C4' energy: -16.131 flat angles C4'-P-C4' energy: -15.474 flat angles P-C4'-P energy: -4.156 tors. eta vs tors. theta energy: -9.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -113.046318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.046318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.046318 (E_RNA) where: Base-Base interactions energy: -49.949 where: short stacking energy: -40.752 Base-Backbone interact. energy: -0.727 local terms energy: -62.370181 where: bonds (distance) C4'-P energy: -13.031 bonds (distance) P-C4' energy: -14.899 flat angles C4'-P-C4' energy: -16.082 flat angles P-C4'-P energy: -6.568 tors. eta vs tors. theta energy: -11.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -88.162790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.162790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.162790 (E_RNA) where: Base-Base interactions energy: -31.266 where: short stacking energy: -23.043 Base-Backbone interact. energy: -0.142 local terms energy: -56.754891 where: bonds (distance) C4'-P energy: -14.425 bonds (distance) P-C4' energy: -15.293 flat angles C4'-P-C4' energy: -13.405 flat angles P-C4'-P energy: -12.015 tors. eta vs tors. theta energy: -1.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -95.593576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.593576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.593576 (E_RNA) where: Base-Base interactions energy: -37.335 where: short stacking energy: -37.335 Base-Backbone interact. energy: -0.004 local terms energy: -58.254823 where: bonds (distance) C4'-P energy: -10.050 bonds (distance) P-C4' energy: -15.363 flat angles C4'-P-C4' energy: -13.319 flat angles P-C4'-P energy: -8.965 tors. eta vs tors. theta energy: -10.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -86.728832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.728832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.728832 (E_RNA) where: Base-Base interactions energy: -51.943 where: short stacking energy: -17.807 Base-Backbone interact. energy: -0.254 local terms energy: -34.532154 where: bonds (distance) C4'-P energy: -14.644 bonds (distance) P-C4' energy: -6.686 flat angles C4'-P-C4' energy: -9.578 flat angles P-C4'-P energy: -6.827 tors. eta vs tors. theta energy: 3.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -78.813973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.813973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.813973 (E_RNA) where: Base-Base interactions energy: -41.932 where: short stacking energy: -30.320 Base-Backbone interact. energy: 1.659 local terms energy: -38.540709 where: bonds (distance) C4'-P energy: -8.890 bonds (distance) P-C4' energy: -6.440 flat angles C4'-P-C4' energy: -13.908 flat angles P-C4'-P energy: -4.170 tors. eta vs tors. theta energy: -5.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -202.006363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.006363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.006363 (E_RNA) where: Base-Base interactions energy: -120.502 where: short stacking energy: -70.839 Base-Backbone interact. energy: -0.024 local terms energy: -81.480496 where: bonds (distance) C4'-P energy: -15.676 bonds (distance) P-C4' energy: -16.104 flat angles C4'-P-C4' energy: -16.003 flat angles P-C4'-P energy: -12.422 tors. eta vs tors. theta energy: -21.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -196.484802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.484802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.484802 (E_RNA) where: Base-Base interactions energy: -116.637 where: short stacking energy: -72.853 Base-Backbone interact. energy: -0.196 local terms energy: -79.652200 where: bonds (distance) C4'-P energy: -13.900 bonds (distance) P-C4' energy: -16.911 flat angles C4'-P-C4' energy: -16.230 flat angles P-C4'-P energy: -12.902 tors. eta vs tors. theta energy: -19.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -151.373825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.373825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.373825 (E_RNA) where: Base-Base interactions energy: -87.033 where: short stacking energy: -60.046 Base-Backbone interact. energy: -0.368 local terms energy: -63.972696 where: bonds (distance) C4'-P energy: -13.914 bonds (distance) P-C4' energy: -16.293 flat angles C4'-P-C4' energy: -13.233 flat angles P-C4'-P energy: -7.813 tors. eta vs tors. theta energy: -12.719 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: 4 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -118.580086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.580086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.580086 (E_RNA) where: Base-Base interactions energy: -74.067 where: short stacking energy: -34.725 Base-Backbone interact. energy: 1.311 local terms energy: -45.824920 where: bonds (distance) C4'-P energy: -11.433 bonds (distance) P-C4' energy: -13.452 flat angles C4'-P-C4' energy: -14.096 flat angles P-C4'-P energy: -6.214 tors. eta vs tors. theta energy: -0.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -110.279535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.279535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.279535 (E_RNA) where: Base-Base interactions energy: -55.824 where: short stacking energy: -54.442 Base-Backbone interact. energy: -0.080 local terms energy: -54.375455 where: bonds (distance) C4'-P energy: -10.564 bonds (distance) P-C4' energy: -14.021 flat angles C4'-P-C4' energy: -9.883 flat angles P-C4'-P energy: -9.858 tors. eta vs tors. theta energy: -10.050 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: 5 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -101.837442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.837442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.837442 (E_RNA) where: Base-Base interactions energy: -47.976 where: short stacking energy: -36.694 Base-Backbone interact. energy: -0.078 local terms energy: -53.783597 where: bonds (distance) C4'-P energy: -14.468 bonds (distance) P-C4' energy: -14.868 flat angles C4'-P-C4' energy: -11.737 flat angles P-C4'-P energy: -6.772 tors. eta vs tors. theta energy: -5.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -103.832789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.832789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.832789 (E_RNA) where: Base-Base interactions energy: -46.612 where: short stacking energy: -44.092 Base-Backbone interact. energy: -0.080 local terms energy: -57.140861 where: bonds (distance) C4'-P energy: -10.282 bonds (distance) P-C4' energy: -15.318 flat angles C4'-P-C4' energy: -8.987 flat angles P-C4'-P energy: -9.674 tors. eta vs tors. theta energy: -12.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -90.930769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.930769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.930769 (E_RNA) where: Base-Base interactions energy: -40.499 where: short stacking energy: -34.723 Base-Backbone interact. energy: -0.180 local terms energy: -50.251528 where: bonds (distance) C4'-P energy: -12.050 bonds (distance) P-C4' energy: -14.298 flat angles C4'-P-C4' energy: -7.801 flat angles P-C4'-P energy: -7.130 tors. eta vs tors. theta energy: -8.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -85.885756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.885756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.885756 (E_RNA) where: Base-Base interactions energy: -38.239 where: short stacking energy: -23.126 Base-Backbone interact. energy: -0.230 local terms energy: -47.416653 where: bonds (distance) C4'-P energy: -17.542 bonds (distance) P-C4' energy: -13.295 flat angles C4'-P-C4' energy: -11.145 flat angles P-C4'-P energy: -8.018 tors. eta vs tors. theta energy: 2.582 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: 10 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -82.681588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.681588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.681588 (E_RNA) where: Base-Base interactions energy: -29.334 where: short stacking energy: -25.357 Base-Backbone interact. energy: -0.113 local terms energy: -53.235021 where: bonds (distance) C4'-P energy: -11.686 bonds (distance) P-C4' energy: -13.026 flat angles C4'-P-C4' energy: -16.706 flat angles P-C4'-P energy: -8.630 tors. eta vs tors. theta energy: -3.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -197.550086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.550086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.550086 (E_RNA) where: Base-Base interactions energy: -120.684 where: short stacking energy: -72.341 Base-Backbone interact. energy: -0.032 local terms energy: -76.834321 where: bonds (distance) C4'-P energy: -15.241 bonds (distance) P-C4' energy: -14.949 flat angles C4'-P-C4' energy: -17.507 flat angles P-C4'-P energy: -10.255 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: 1 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -195.163469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.163469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.163469 (E_RNA) where: Base-Base interactions energy: -124.747 where: short stacking energy: -74.226 Base-Backbone interact. energy: -0.000 local terms energy: -70.416625 where: bonds (distance) C4'-P energy: -11.246 bonds (distance) P-C4' energy: -14.449 flat angles C4'-P-C4' energy: -16.321 flat angles P-C4'-P energy: -9.666 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: 3, replica: 3 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -134.484655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.484655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.484655 (E_RNA) where: Base-Base interactions energy: -71.148 where: short stacking energy: -45.009 Base-Backbone interact. energy: -0.031 local terms energy: -63.306227 where: bonds (distance) C4'-P energy: -12.810 bonds (distance) P-C4' energy: -15.701 flat angles C4'-P-C4' energy: -14.098 flat angles P-C4'-P energy: -7.859 tors. eta vs tors. theta energy: -12.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -99.553751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.553751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.553751 (E_RNA) where: Base-Base interactions energy: -49.236 where: short stacking energy: -37.080 Base-Backbone interact. energy: -0.248 local terms energy: -50.069425 where: bonds (distance) C4'-P energy: -14.122 bonds (distance) P-C4' energy: -14.310 flat angles C4'-P-C4' energy: -10.286 flat angles P-C4'-P energy: -8.890 tors. eta vs tors. theta energy: -2.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -93.919735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.919735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.919735 (E_RNA) where: Base-Base interactions energy: -39.605 where: short stacking energy: -36.116 Base-Backbone interact. energy: 1.076 local terms energy: -55.390300 where: bonds (distance) C4'-P energy: -15.622 bonds (distance) P-C4' energy: -13.494 flat angles C4'-P-C4' energy: -8.254 flat angles P-C4'-P energy: -12.556 tors. eta vs tors. theta energy: -5.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -115.698772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.698772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.698772 (E_RNA) where: Base-Base interactions energy: -49.703 where: short stacking energy: -48.748 Base-Backbone interact. energy: -0.161 local terms energy: -65.834550 where: bonds (distance) C4'-P energy: -12.959 bonds (distance) P-C4' energy: -16.213 flat angles C4'-P-C4' energy: -11.321 flat angles P-C4'-P energy: -9.769 tors. eta vs tors. theta energy: -15.573 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: 9 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -84.644972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.644972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.644972 (E_RNA) where: Base-Base interactions energy: -39.593 where: short stacking energy: -35.495 Base-Backbone interact. energy: -0.049 local terms energy: -45.003147 where: bonds (distance) C4'-P energy: -8.626 bonds (distance) P-C4' energy: -13.624 flat angles C4'-P-C4' energy: -10.305 flat angles P-C4'-P energy: -10.015 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: 8, replica: 6 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -85.773420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.773420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.773420 (E_RNA) where: Base-Base interactions energy: -30.614 where: short stacking energy: -28.746 Base-Backbone interact. energy: -0.806 local terms energy: -54.353602 where: bonds (distance) C4'-P energy: -15.411 bonds (distance) P-C4' energy: -14.844 flat angles C4'-P-C4' energy: -13.153 flat angles P-C4'-P energy: -9.258 tors. eta vs tors. theta energy: -1.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -97.928343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.928343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.928343 (E_RNA) where: Base-Base interactions energy: -46.725 where: short stacking energy: -21.857 Base-Backbone interact. energy: -0.098 local terms energy: -51.106124 where: bonds (distance) C4'-P energy: -16.671 bonds (distance) P-C4' energy: -14.691 flat angles C4'-P-C4' energy: -11.825 flat angles P-C4'-P energy: -10.102 tors. eta vs tors. theta energy: 2.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -81.016540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.016540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.016540 (E_RNA) where: Base-Base interactions energy: -34.894 where: short stacking energy: -29.267 Base-Backbone interact. energy: -0.126 local terms energy: -45.996074 where: bonds (distance) C4'-P energy: -13.793 bonds (distance) P-C4' energy: -12.240 flat angles C4'-P-C4' energy: -10.630 flat angles P-C4'-P energy: -5.995 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: 1, replica: 2 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -186.699052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.699052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.699052 (E_RNA) where: Base-Base interactions energy: -110.828 where: short stacking energy: -59.022 Base-Backbone interact. energy: 0.450 local terms energy: -76.321149 where: bonds (distance) C4'-P energy: -16.847 bonds (distance) P-C4' energy: -16.783 flat angles C4'-P-C4' energy: -15.101 flat angles P-C4'-P energy: -13.872 tors. eta vs tors. theta energy: -13.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -193.272983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.272983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.272983 (E_RNA) where: Base-Base interactions energy: -120.780 where: short stacking energy: -57.155 Base-Backbone interact. energy: -0.394 local terms energy: -72.098655 where: bonds (distance) C4'-P energy: -11.788 bonds (distance) P-C4' energy: -14.105 flat angles C4'-P-C4' energy: -17.604 flat angles P-C4'-P energy: -12.434 tors. eta vs tors. theta energy: -16.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -131.159330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.159330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.159330 (E_RNA) where: Base-Base interactions energy: -73.535 where: short stacking energy: -30.630 Base-Backbone interact. energy: -0.273 local terms energy: -57.351200 where: bonds (distance) C4'-P energy: -15.833 bonds (distance) P-C4' energy: -16.762 flat angles C4'-P-C4' energy: -7.682 flat angles P-C4'-P energy: -8.585 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: 4, replica: 5 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -114.641681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.641681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.641681 (E_RNA) where: Base-Base interactions energy: -48.815 where: short stacking energy: -48.815 Base-Backbone interact. energy: -1.288 local terms energy: -64.538519 where: bonds (distance) C4'-P energy: -13.581 bonds (distance) P-C4' energy: -15.057 flat angles C4'-P-C4' energy: -16.117 flat angles P-C4'-P energy: -8.636 tors. eta vs tors. theta energy: -11.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -113.647803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.647803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.647803 (E_RNA) where: Base-Base interactions energy: -58.836 where: short stacking energy: -46.062 Base-Backbone interact. energy: 0.164 local terms energy: -54.975598 where: bonds (distance) C4'-P energy: -14.244 bonds (distance) P-C4' energy: -11.343 flat angles C4'-P-C4' energy: -11.128 flat angles P-C4'-P energy: -9.841 tors. eta vs tors. theta energy: -8.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -82.671514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.671514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.671514 (E_RNA) where: Base-Base interactions energy: -30.914 where: short stacking energy: -30.914 Base-Backbone interact. energy: -0.740 local terms energy: -51.017889 where: bonds (distance) C4'-P energy: -16.057 bonds (distance) P-C4' energy: -16.085 flat angles C4'-P-C4' energy: -7.840 flat angles P-C4'-P energy: -6.200 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: 7, replica: 8 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -86.190828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.190828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.190828 (E_RNA) where: Base-Base interactions energy: -32.254 where: short stacking energy: -32.251 Base-Backbone interact. energy: -0.245 local terms energy: -53.691003 where: bonds (distance) C4'-P energy: -14.878 bonds (distance) P-C4' energy: -13.863 flat angles C4'-P-C4' energy: -11.962 flat angles P-C4'-P energy: -8.435 tors. eta vs tors. theta energy: -4.554 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: 6 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -96.692656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.692656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.692656 (E_RNA) where: Base-Base interactions energy: -41.632 where: short stacking energy: -35.843 Base-Backbone interact. energy: -0.061 local terms energy: -54.999261 where: bonds (distance) C4'-P energy: -14.504 bonds (distance) P-C4' energy: -15.323 flat angles C4'-P-C4' energy: -10.576 flat angles P-C4'-P energy: -8.541 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: 10 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -86.629595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.629595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.629595 (E_RNA) where: Base-Base interactions energy: -35.271 where: short stacking energy: -28.725 Base-Backbone interact. energy: -0.113 local terms energy: -51.245477 where: bonds (distance) C4'-P energy: -11.597 bonds (distance) P-C4' energy: -11.291 flat angles C4'-P-C4' energy: -17.108 flat angles P-C4'-P energy: -5.092 tors. eta vs tors. theta energy: -6.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -78.769407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.769407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.769407 (E_RNA) where: Base-Base interactions energy: -27.221 where: short stacking energy: -27.221 Base-Backbone interact. energy: -0.126 local terms energy: -51.422508 where: bonds (distance) C4'-P energy: -15.000 bonds (distance) P-C4' energy: -12.974 flat angles C4'-P-C4' energy: -12.328 flat angles P-C4'-P energy: -6.526 tors. eta vs tors. theta energy: -4.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -195.533119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.533119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.533119 (E_RNA) where: Base-Base interactions energy: -117.413 where: short stacking energy: -70.737 Base-Backbone interact. energy: -0.728 local terms energy: -77.391533 where: bonds (distance) C4'-P energy: -13.999 bonds (distance) P-C4' energy: -16.317 flat angles C4'-P-C4' energy: -16.901 flat angles P-C4'-P energy: -11.258 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: 2, replica: 1 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -186.065921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.065921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.065921 (E_RNA) where: Base-Base interactions energy: -112.672 where: short stacking energy: -65.798 Base-Backbone interact. energy: -0.013 local terms energy: -73.381492 where: bonds (distance) C4'-P energy: -13.804 bonds (distance) P-C4' energy: -14.864 flat angles C4'-P-C4' energy: -14.902 flat angles P-C4'-P energy: -11.903 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: 3, replica: 3 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -125.484855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.484855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.484855 (E_RNA) where: Base-Base interactions energy: -55.959 where: short stacking energy: -55.959 Base-Backbone interact. energy: 0.962 local terms energy: -70.488108 where: bonds (distance) C4'-P energy: -11.767 bonds (distance) P-C4' energy: -15.445 flat angles C4'-P-C4' energy: -17.224 flat angles P-C4'-P energy: -9.109 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: 4, replica: 5 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -108.889377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.889377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.889377 (E_RNA) where: Base-Base interactions energy: -45.502 where: short stacking energy: -42.353 Base-Backbone interact. energy: -0.117 local terms energy: -63.270568 where: bonds (distance) C4'-P energy: -13.696 bonds (distance) P-C4' energy: -15.187 flat angles C4'-P-C4' energy: -18.139 flat angles P-C4'-P energy: -8.390 tors. eta vs tors. theta energy: -7.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -103.306297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.306297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.306297 (E_RNA) where: Base-Base interactions energy: -43.397 where: short stacking energy: -35.133 Base-Backbone interact. energy: -0.300 local terms energy: -59.609911 where: bonds (distance) C4'-P energy: -10.783 bonds (distance) P-C4' energy: -15.782 flat angles C4'-P-C4' energy: -17.600 flat angles P-C4'-P energy: -8.447 tors. eta vs tors. theta energy: -6.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -113.011498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.011498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.011498 (E_RNA) where: Base-Base interactions energy: -55.483 where: short stacking energy: -43.070 Base-Backbone interact. energy: -0.681 local terms energy: -56.847703 where: bonds (distance) C4'-P energy: -10.744 bonds (distance) P-C4' energy: -13.917 flat angles C4'-P-C4' energy: -13.989 flat angles P-C4'-P energy: -7.538 tors. eta vs tors. theta energy: -10.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -98.884586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.884586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.884586 (E_RNA) where: Base-Base interactions energy: -41.868 where: short stacking energy: -37.667 Base-Backbone interact. energy: -0.264 local terms energy: -56.753446 where: bonds (distance) C4'-P energy: -11.131 bonds (distance) P-C4' energy: -13.297 flat angles C4'-P-C4' energy: -16.513 flat angles P-C4'-P energy: -8.597 tors. eta vs tors. theta energy: -7.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -92.545123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.545123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.545123 (E_RNA) where: Base-Base interactions energy: -36.510 where: short stacking energy: -32.777 Base-Backbone interact. energy: -0.095 local terms energy: -55.940512 where: bonds (distance) C4'-P energy: -9.719 bonds (distance) P-C4' energy: -17.101 flat angles C4'-P-C4' energy: -13.445 flat angles P-C4'-P energy: -11.114 tors. eta vs tors. theta energy: -4.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -83.870020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.870020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.870020 (E_RNA) where: Base-Base interactions energy: -39.461 where: short stacking energy: -23.888 Base-Backbone interact. energy: 0.885 local terms energy: -45.293914 where: bonds (distance) C4'-P energy: -14.243 bonds (distance) P-C4' energy: -5.628 flat angles C4'-P-C4' energy: -10.435 flat angles P-C4'-P energy: -12.586 tors. eta vs tors. theta energy: -2.403 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: 10, replica: 7 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -74.606262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.606262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.606262 (E_RNA) where: Base-Base interactions energy: -32.827 where: short stacking energy: -21.662 Base-Backbone interact. energy: 0.055 local terms energy: -41.834054 where: bonds (distance) C4'-P energy: -8.059 bonds (distance) P-C4' energy: -15.925 flat angles C4'-P-C4' energy: -10.948 flat angles P-C4'-P energy: -6.857 tors. eta vs tors. theta energy: -0.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -188.992886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.992886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.992886 (E_RNA) where: Base-Base interactions energy: -111.336 where: short stacking energy: -62.705 Base-Backbone interact. energy: 1.087 local terms energy: -78.744395 where: bonds (distance) C4'-P energy: -14.736 bonds (distance) P-C4' energy: -18.672 flat angles C4'-P-C4' energy: -16.695 flat angles P-C4'-P energy: -12.227 tors. eta vs tors. theta energy: -16.415 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: 2, replica: 1 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -194.442943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.442943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.442943 (E_RNA) where: Base-Base interactions energy: -120.402 where: short stacking energy: -71.738 Base-Backbone interact. energy: -0.082 local terms energy: -73.958806 where: bonds (distance) C4'-P energy: -14.289 bonds (distance) P-C4' energy: -16.451 flat angles C4'-P-C4' energy: -14.736 flat angles P-C4'-P energy: -9.757 tors. eta vs tors. theta energy: -18.726 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: 3 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -121.606246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.606246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.606246 (E_RNA) where: Base-Base interactions energy: -65.626 where: short stacking energy: -45.678 Base-Backbone interact. energy: -0.060 local terms energy: -55.920410 where: bonds (distance) C4'-P energy: -10.580 bonds (distance) P-C4' energy: -11.593 flat angles C4'-P-C4' energy: -17.232 flat angles P-C4'-P energy: -8.517 tors. eta vs tors. theta energy: -8.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -112.106575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.106575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.106575 (E_RNA) where: Base-Base interactions energy: -48.103 where: short stacking energy: -38.367 Base-Backbone interact. energy: -0.015 local terms energy: -63.988746 where: bonds (distance) C4'-P energy: -15.072 bonds (distance) P-C4' energy: -11.869 flat angles C4'-P-C4' energy: -16.590 flat angles P-C4'-P energy: -8.851 tors. eta vs tors. theta energy: -11.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -104.886102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.886102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.886102 (E_RNA) where: Base-Base interactions energy: -47.605 where: short stacking energy: -31.719 Base-Backbone interact. energy: -0.163 local terms energy: -57.117961 where: bonds (distance) C4'-P energy: -15.250 bonds (distance) P-C4' energy: -13.581 flat angles C4'-P-C4' energy: -13.441 flat angles P-C4'-P energy: -9.645 tors. eta vs tors. theta energy: -5.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -96.980384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.980384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.980384 (E_RNA) where: Base-Base interactions energy: -46.316 where: short stacking energy: -26.695 Base-Backbone interact. energy: -0.072 local terms energy: -50.592433 where: bonds (distance) C4'-P energy: -13.067 bonds (distance) P-C4' energy: -14.332 flat angles C4'-P-C4' energy: -11.801 flat angles P-C4'-P energy: -8.534 tors. eta vs tors. theta energy: -2.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -111.118683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.118683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.118683 (E_RNA) where: Base-Base interactions energy: -60.097 where: short stacking energy: -36.411 Base-Backbone interact. energy: -0.160 local terms energy: -50.861931 where: bonds (distance) C4'-P energy: -12.145 bonds (distance) P-C4' energy: -16.231 flat angles C4'-P-C4' energy: -8.828 flat angles P-C4'-P energy: -10.702 tors. eta vs tors. theta energy: -2.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -89.654959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.654959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.654959 (E_RNA) where: Base-Base interactions energy: -39.203 where: short stacking energy: -36.099 Base-Backbone interact. energy: -0.271 local terms energy: -50.181045 where: bonds (distance) C4'-P energy: -14.211 bonds (distance) P-C4' energy: -14.659 flat angles C4'-P-C4' energy: -9.098 flat angles P-C4'-P energy: -9.968 tors. eta vs tors. theta energy: -2.246 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: 83 Temperature: 1.300000 Total energy: -78.106801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.106801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.106801 (E_RNA) where: Base-Base interactions energy: -27.142 where: short stacking energy: -27.142 Base-Backbone interact. energy: -0.067 local terms energy: -50.897795 where: bonds (distance) C4'-P energy: -13.921 bonds (distance) P-C4' energy: -13.905 flat angles C4'-P-C4' energy: -7.538 flat angles P-C4'-P energy: -9.787 tors. eta vs tors. theta energy: -5.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -77.775047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.775047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.775047 (E_RNA) where: Base-Base interactions energy: -29.258 where: short stacking energy: -21.862 Base-Backbone interact. energy: -1.080 local terms energy: -47.437080 where: bonds (distance) C4'-P energy: -10.704 bonds (distance) P-C4' energy: -17.059 flat angles C4'-P-C4' energy: -11.253 flat angles P-C4'-P energy: -7.067 tors. eta vs tors. theta energy: -1.355 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: 1 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -201.936534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.936534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.936534 (E_RNA) where: Base-Base interactions energy: -119.199 where: short stacking energy: -74.134 Base-Backbone interact. energy: -0.028 local terms energy: -82.709740 where: bonds (distance) C4'-P energy: -16.624 bonds (distance) P-C4' energy: -15.960 flat angles C4'-P-C4' energy: -14.662 flat angles P-C4'-P energy: -12.658 tors. eta vs tors. theta energy: -22.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -197.627048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.627048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.627048 (E_RNA) where: Base-Base interactions energy: -119.015 where: short stacking energy: -68.939 Base-Backbone interact. energy: -0.576 local terms energy: -78.035778 where: bonds (distance) C4'-P energy: -15.639 bonds (distance) P-C4' energy: -17.249 flat angles C4'-P-C4' energy: -16.123 flat angles P-C4'-P energy: -10.499 tors. eta vs tors. theta energy: -18.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -132.661799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.661799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.661799 (E_RNA) where: Base-Base interactions energy: -64.520 where: short stacking energy: -47.138 Base-Backbone interact. energy: -0.858 local terms energy: -67.284140 where: bonds (distance) C4'-P energy: -14.193 bonds (distance) P-C4' energy: -16.594 flat angles C4'-P-C4' energy: -12.899 flat angles P-C4'-P energy: -11.438 tors. eta vs tors. theta energy: -12.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -107.901749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.901749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.901749 (E_RNA) where: Base-Base interactions energy: -44.499 where: short stacking energy: -37.662 Base-Backbone interact. energy: -0.116 local terms energy: -63.286677 where: bonds (distance) C4'-P energy: -14.236 bonds (distance) P-C4' energy: -17.724 flat angles C4'-P-C4' energy: -12.563 flat angles P-C4'-P energy: -11.328 tors. eta vs tors. theta energy: -7.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -119.718429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.718429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.718429 (E_RNA) where: Base-Base interactions energy: -59.936 where: short stacking energy: -38.913 Base-Backbone interact. energy: 0.831 local terms energy: -60.613154 where: bonds (distance) C4'-P energy: -12.235 bonds (distance) P-C4' energy: -15.185 flat angles C4'-P-C4' energy: -16.170 flat angles P-C4'-P energy: -10.666 tors. eta vs tors. theta energy: -6.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -87.945508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.945508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.945508 (E_RNA) where: Base-Base interactions energy: -31.361 where: short stacking energy: -31.361 Base-Backbone interact. energy: -0.243 local terms energy: -56.341286 where: bonds (distance) C4'-P energy: -12.177 bonds (distance) P-C4' energy: -17.923 flat angles C4'-P-C4' energy: -14.836 flat angles P-C4'-P energy: -8.209 tors. eta vs tors. theta energy: -3.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -93.210502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.210502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.210502 (E_RNA) where: Base-Base interactions energy: -40.914 where: short stacking energy: -33.935 Base-Backbone interact. energy: 3.413 local terms energy: -55.709531 where: bonds (distance) C4'-P energy: -15.531 bonds (distance) P-C4' energy: -16.181 flat angles C4'-P-C4' energy: -13.695 flat angles P-C4'-P energy: -7.209 tors. eta vs tors. theta energy: -3.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -86.649769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.649769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.649769 (E_RNA) where: Base-Base interactions energy: -43.670 where: short stacking energy: -33.603 Base-Backbone interact. energy: -0.009 local terms energy: -42.970478 where: bonds (distance) C4'-P energy: -11.619 bonds (distance) P-C4' energy: -9.061 flat angles C4'-P-C4' energy: -5.669 flat angles P-C4'-P energy: -11.696 tors. eta vs tors. theta energy: -4.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -85.195931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.195931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.195931 (E_RNA) where: Base-Base interactions energy: -31.832 where: short stacking energy: -29.737 Base-Backbone interact. energy: -0.275 local terms energy: -53.088612 where: bonds (distance) C4'-P energy: -14.129 bonds (distance) P-C4' energy: -18.186 flat angles C4'-P-C4' energy: -11.995 flat angles P-C4'-P energy: -3.795 tors. eta vs tors. theta energy: -4.983 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: 8 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -77.441767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.441767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.441767 (E_RNA) where: Base-Base interactions energy: -22.221 where: short stacking energy: -20.290 Base-Backbone interact. energy: -0.101 local terms energy: -55.120160 where: bonds (distance) C4'-P energy: -12.041 bonds (distance) P-C4' energy: -15.517 flat angles C4'-P-C4' energy: -9.850 flat angles P-C4'-P energy: -11.295 tors. eta vs tors. theta energy: -6.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -199.218766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.218766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.218766 (E_RNA) where: Base-Base interactions energy: -119.213 where: short stacking energy: -69.041 Base-Backbone interact. energy: -0.022 local terms energy: -79.983377 where: bonds (distance) C4'-P energy: -17.576 bonds (distance) P-C4' energy: -17.385 flat angles C4'-P-C4' energy: -17.339 flat angles P-C4'-P energy: -10.852 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: 2, replica: 2 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -188.922970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.922970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.922970 (E_RNA) where: Base-Base interactions energy: -113.926 where: short stacking energy: -66.786 Base-Backbone interact. energy: -0.004 local terms energy: -74.993197 where: bonds (distance) C4'-P energy: -13.730 bonds (distance) P-C4' energy: -16.030 flat angles C4'-P-C4' energy: -14.748 flat angles P-C4'-P energy: -10.910 tors. eta vs tors. theta energy: -19.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -149.750395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.750395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.750395 (E_RNA) where: Base-Base interactions energy: -76.497 where: short stacking energy: -50.260 Base-Backbone interact. energy: -0.005 local terms energy: -73.248510 where: bonds (distance) C4'-P energy: -16.004 bonds (distance) P-C4' energy: -15.453 flat angles C4'-P-C4' energy: -14.525 flat angles P-C4'-P energy: -12.691 tors. eta vs tors. theta energy: -14.576 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: 6 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -116.230680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.230680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.230680 (E_RNA) where: Base-Base interactions energy: -61.264 where: short stacking energy: -38.674 Base-Backbone interact. energy: 0.917 local terms energy: -55.884006 where: bonds (distance) C4'-P energy: -14.442 bonds (distance) P-C4' energy: -14.776 flat angles C4'-P-C4' energy: -10.846 flat angles P-C4'-P energy: -6.602 tors. eta vs tors. theta energy: -9.218 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: 5, replica: 5 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -96.840501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.840501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.840501 (E_RNA) where: Base-Base interactions energy: -37.052 where: short stacking energy: -25.351 Base-Backbone interact. energy: -0.002 local terms energy: -59.787006 where: bonds (distance) C4'-P energy: -14.915 bonds (distance) P-C4' energy: -16.421 flat angles C4'-P-C4' energy: -14.763 flat angles P-C4'-P energy: -10.891 tors. eta vs tors. theta energy: -2.797 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: 10 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -111.319276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.319276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.319276 (E_RNA) where: Base-Base interactions energy: -60.441 where: short stacking energy: -39.141 Base-Backbone interact. energy: -0.241 local terms energy: -50.637714 where: bonds (distance) C4'-P energy: -7.809 bonds (distance) P-C4' energy: -9.106 flat angles C4'-P-C4' energy: -13.166 flat angles P-C4'-P energy: -11.609 tors. eta vs tors. theta energy: -8.948 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: 9 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -95.178733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.178733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.178733 (E_RNA) where: Base-Base interactions energy: -40.165 where: short stacking energy: -34.389 Base-Backbone interact. energy: -0.101 local terms energy: -54.913491 where: bonds (distance) C4'-P energy: -15.394 bonds (distance) P-C4' energy: -15.000 flat angles C4'-P-C4' energy: -9.890 flat angles P-C4'-P energy: -6.352 tors. eta vs tors. theta energy: -8.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -79.683340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.683340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.683340 (E_RNA) where: Base-Base interactions energy: -26.281 where: short stacking energy: -21.880 Base-Backbone interact. energy: -0.001 local terms energy: -53.401676 where: bonds (distance) C4'-P energy: -12.824 bonds (distance) P-C4' energy: -16.071 flat angles C4'-P-C4' energy: -13.649 flat angles P-C4'-P energy: -6.638 tors. eta vs tors. theta energy: -4.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -84.288043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.288043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.288043 (E_RNA) where: Base-Base interactions energy: -43.786 where: short stacking energy: -24.709 Base-Backbone interact. energy: -0.061 local terms energy: -40.440804 where: bonds (distance) C4'-P energy: -12.230 bonds (distance) P-C4' energy: -5.013 flat angles C4'-P-C4' energy: -13.441 flat angles P-C4'-P energy: -9.936 tors. eta vs tors. theta energy: 0.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -71.779533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.779533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.779533 (E_RNA) where: Base-Base interactions energy: -24.015 where: short stacking energy: -23.541 Base-Backbone interact. energy: 0.325 local terms energy: -48.090188 where: bonds (distance) C4'-P energy: -13.618 bonds (distance) P-C4' energy: -16.918 flat angles C4'-P-C4' energy: -10.805 flat angles P-C4'-P energy: -5.573 tors. eta vs tors. theta energy: -1.177 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: 1, replica: 2 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -200.035407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.035407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.035407 (E_RNA) where: Base-Base interactions energy: -119.374 where: short stacking energy: -69.726 Base-Backbone interact. energy: -0.001 local terms energy: -80.660112 where: bonds (distance) C4'-P energy: -15.995 bonds (distance) P-C4' energy: -15.525 flat angles C4'-P-C4' energy: -16.943 flat angles P-C4'-P energy: -12.812 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: 2, replica: 1 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -195.755327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.755327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.755327 (E_RNA) where: Base-Base interactions energy: -120.298 where: short stacking energy: -74.197 Base-Backbone interact. energy: -0.049 local terms energy: -75.407714 where: bonds (distance) C4'-P energy: -12.062 bonds (distance) P-C4' energy: -15.639 flat angles C4'-P-C4' energy: -15.635 flat angles P-C4'-P energy: -10.065 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: 3, replica: 3 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -190.472722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.472722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.472722 (E_RNA) where: Base-Base interactions energy: -113.227 where: short stacking energy: -59.806 Base-Backbone interact. energy: -0.001 local terms energy: -77.244242 where: bonds (distance) C4'-P energy: -13.373 bonds (distance) P-C4' energy: -16.524 flat angles C4'-P-C4' energy: -14.476 flat angles P-C4'-P energy: -11.529 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: 4, replica: 6 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -126.401565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.401565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.401565 (E_RNA) where: Base-Base interactions energy: -66.928 where: short stacking energy: -38.056 Base-Backbone interact. energy: -0.423 local terms energy: -59.050169 where: bonds (distance) C4'-P energy: -12.563 bonds (distance) P-C4' energy: -12.892 flat angles C4'-P-C4' energy: -14.349 flat angles P-C4'-P energy: -11.183 tors. eta vs tors. theta energy: -8.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -113.558968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.558968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.558968 (E_RNA) where: Base-Base interactions energy: -51.039 where: short stacking energy: -39.784 Base-Backbone interact. energy: -1.178 local terms energy: -61.342562 where: bonds (distance) C4'-P energy: -15.170 bonds (distance) P-C4' energy: -14.138 flat angles C4'-P-C4' energy: -13.221 flat angles P-C4'-P energy: -9.169 tors. eta vs tors. theta energy: -9.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -91.467234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.467234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.467234 (E_RNA) where: Base-Base interactions energy: -34.522 where: short stacking energy: -33.391 Base-Backbone interact. energy: -0.015 local terms energy: -56.930207 where: bonds (distance) C4'-P energy: -7.942 bonds (distance) P-C4' energy: -16.028 flat angles C4'-P-C4' energy: -14.987 flat angles P-C4'-P energy: -10.292 tors. eta vs tors. theta energy: -7.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -82.070348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.070348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.070348 (E_RNA) where: Base-Base interactions energy: -31.273 where: short stacking energy: -29.402 Base-Backbone interact. energy: -0.461 local terms energy: -50.336014 where: bonds (distance) C4'-P energy: -13.751 bonds (distance) P-C4' energy: -15.784 flat angles C4'-P-C4' energy: -13.188 flat angles P-C4'-P energy: -2.678 tors. eta vs tors. theta energy: -4.935 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -83.253595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.253595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.253595 (E_RNA) where: Base-Base interactions energy: -37.655 where: short stacking energy: -32.602 Base-Backbone interact. energy: -0.141 local terms energy: -45.457135 where: bonds (distance) C4'-P energy: -12.435 bonds (distance) P-C4' energy: -14.797 flat angles C4'-P-C4' energy: -13.325 flat angles P-C4'-P energy: -1.179 tors. eta vs tors. theta energy: -3.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -75.769484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.769484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.769484 (E_RNA) where: Base-Base interactions energy: -25.490 where: short stacking energy: -25.490 Base-Backbone interact. energy: -0.255 local terms energy: -50.024271 where: bonds (distance) C4'-P energy: -15.791 bonds (distance) P-C4' energy: -15.333 flat angles C4'-P-C4' energy: -10.023 flat angles P-C4'-P energy: -8.142 tors. eta vs tors. theta energy: -0.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -77.354299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.354299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.354299 (E_RNA) where: Base-Base interactions energy: -18.618 where: short stacking energy: -18.618 Base-Backbone interact. energy: -0.022 local terms energy: -58.715205 where: bonds (distance) C4'-P energy: -14.274 bonds (distance) P-C4' energy: -16.945 flat angles C4'-P-C4' energy: -14.285 flat angles P-C4'-P energy: -7.927 tors. eta vs tors. theta energy: -5.284 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: 87 Temperature: 0.900000 Total energy: -203.289403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.289403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.289403 (E_RNA) where: Base-Base interactions energy: -124.351 where: short stacking energy: -75.415 Base-Backbone interact. energy: -0.042 local terms energy: -78.896595 where: bonds (distance) C4'-P energy: -15.303 bonds (distance) P-C4' energy: -15.387 flat angles C4'-P-C4' energy: -16.200 flat angles P-C4'-P energy: -9.843 tors. eta vs tors. theta energy: -22.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -199.348026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.348026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.348026 (E_RNA) where: Base-Base interactions energy: -122.626 where: short stacking energy: -72.678 Base-Backbone interact. energy: -0.011 local terms energy: -76.710145 where: bonds (distance) C4'-P energy: -16.111 bonds (distance) P-C4' energy: -8.884 flat angles C4'-P-C4' energy: -17.033 flat angles P-C4'-P energy: -12.645 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: 3, replica: 3 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -186.853657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.853657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.853657 (E_RNA) where: Base-Base interactions energy: -119.297 where: short stacking energy: -61.553 Base-Backbone interact. energy: -0.044 local terms energy: -67.512707 where: bonds (distance) C4'-P energy: -14.549 bonds (distance) P-C4' energy: -13.716 flat angles C4'-P-C4' energy: -15.079 flat angles P-C4'-P energy: -9.835 tors. eta vs tors. theta energy: -14.334 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: 6 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -102.607283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.607283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.607283 (E_RNA) where: Base-Base interactions energy: -45.530 where: short stacking energy: -36.688 Base-Backbone interact. energy: -0.245 local terms energy: -56.832078 where: bonds (distance) C4'-P energy: -14.614 bonds (distance) P-C4' energy: -12.221 flat angles C4'-P-C4' energy: -13.850 flat angles P-C4'-P energy: -11.363 tors. eta vs tors. theta energy: -4.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -128.840582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.840582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.840582 (E_RNA) where: Base-Base interactions energy: -69.392 where: short stacking energy: -39.955 Base-Backbone interact. energy: 0.753 local terms energy: -60.200837 where: bonds (distance) C4'-P energy: -14.645 bonds (distance) P-C4' energy: -15.005 flat angles C4'-P-C4' energy: -13.656 flat angles P-C4'-P energy: -9.649 tors. eta vs tors. theta energy: -7.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -103.977069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.977069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.977069 (E_RNA) where: Base-Base interactions energy: -39.854 where: short stacking energy: -39.854 Base-Backbone interact. energy: -0.007 local terms energy: -64.116257 where: bonds (distance) C4'-P energy: -16.049 bonds (distance) P-C4' energy: -17.262 flat angles C4'-P-C4' energy: -11.895 flat angles P-C4'-P energy: -12.416 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: 5 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -89.704999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.704999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.704999 (E_RNA) where: Base-Base interactions energy: -35.633 where: short stacking energy: -35.633 Base-Backbone interact. energy: 0.002 local terms energy: -54.074000 where: bonds (distance) C4'-P energy: -7.265 bonds (distance) P-C4' energy: -17.098 flat angles C4'-P-C4' energy: -14.748 flat angles P-C4'-P energy: -9.266 tors. eta vs tors. theta energy: -5.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -97.671458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.671458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.671458 (E_RNA) where: Base-Base interactions energy: -49.920 where: short stacking energy: -44.203 Base-Backbone interact. energy: -0.113 local terms energy: -47.638351 where: bonds (distance) C4'-P energy: -15.416 bonds (distance) P-C4' energy: -7.664 flat angles C4'-P-C4' energy: -11.428 flat angles P-C4'-P energy: -3.072 tors. eta vs tors. theta energy: -10.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -76.118997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.118997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.118997 (E_RNA) where: Base-Base interactions energy: -25.565 where: short stacking energy: -25.565 Base-Backbone interact. energy: -0.128 local terms energy: -50.426189 where: bonds (distance) C4'-P energy: -11.653 bonds (distance) P-C4' energy: -16.008 flat angles C4'-P-C4' energy: -12.518 flat angles P-C4'-P energy: -6.518 tors. eta vs tors. theta energy: -3.730 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: 10, replica: 4 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -76.906334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.906334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.906334 (E_RNA) where: Base-Base interactions energy: -25.130 where: short stacking energy: -25.130 Base-Backbone interact. energy: 0.046 local terms energy: -51.822253 where: bonds (distance) C4'-P energy: -16.094 bonds (distance) P-C4' energy: -10.666 flat angles C4'-P-C4' energy: -11.372 flat angles P-C4'-P energy: -6.852 tors. eta vs tors. theta energy: -6.838 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: 1 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -200.878656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.878656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.878656 (E_RNA) where: Base-Base interactions energy: -120.119 where: short stacking energy: -62.999 Base-Backbone interact. energy: -0.345 local terms energy: -80.414796 where: bonds (distance) C4'-P energy: -15.863 bonds (distance) P-C4' energy: -18.895 flat angles C4'-P-C4' energy: -15.128 flat angles P-C4'-P energy: -10.152 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: 2, replica: 2 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -195.238195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.238195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.238195 (E_RNA) where: Base-Base interactions energy: -121.881 where: short stacking energy: -75.963 Base-Backbone interact. energy: -0.136 local terms energy: -73.220783 where: bonds (distance) C4'-P energy: -15.411 bonds (distance) P-C4' energy: -14.350 flat angles C4'-P-C4' energy: -11.640 flat angles P-C4'-P energy: -12.524 tors. eta vs tors. theta energy: -19.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -175.737064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.737064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.737064 (E_RNA) where: Base-Base interactions energy: -102.982 where: short stacking energy: -54.293 Base-Backbone interact. energy: -0.664 local terms energy: -72.091455 where: bonds (distance) C4'-P energy: -13.242 bonds (distance) P-C4' energy: -15.515 flat angles C4'-P-C4' energy: -15.678 flat angles P-C4'-P energy: -12.070 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: 4, replica: 6 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -122.904492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.904492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.904492 (E_RNA) where: Base-Base interactions energy: -68.919 where: short stacking energy: -23.684 Base-Backbone interact. energy: -0.198 local terms energy: -53.786776 where: bonds (distance) C4'-P energy: -9.048 bonds (distance) P-C4' energy: -16.189 flat angles C4'-P-C4' energy: -14.009 flat angles P-C4'-P energy: -12.298 tors. eta vs tors. theta energy: -2.243 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: 10 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -120.377390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.377390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.377390 (E_RNA) where: Base-Base interactions energy: -60.692 where: short stacking energy: -43.933 Base-Backbone interact. energy: 1.490 local terms energy: -61.175092 where: bonds (distance) C4'-P energy: -15.476 bonds (distance) P-C4' energy: -13.841 flat angles C4'-P-C4' energy: -16.507 flat angles P-C4'-P energy: -4.754 tors. eta vs tors. theta energy: -10.598 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: 88 Temperature: 1.150000 Total energy: -93.905923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.905923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.905923 (E_RNA) where: Base-Base interactions energy: -34.677 where: short stacking energy: -26.249 Base-Backbone interact. energy: -0.807 local terms energy: -58.421921 where: bonds (distance) C4'-P energy: -11.028 bonds (distance) P-C4' energy: -16.740 flat angles C4'-P-C4' energy: -13.627 flat angles P-C4'-P energy: -11.020 tors. eta vs tors. theta energy: -6.007 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: 8 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -79.376159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.376159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.376159 (E_RNA) where: Base-Base interactions energy: -31.521 where: short stacking energy: -30.517 Base-Backbone interact. energy: -0.133 local terms energy: -47.722907 where: bonds (distance) C4'-P energy: -12.409 bonds (distance) P-C4' energy: -14.592 flat angles C4'-P-C4' energy: -8.153 flat angles P-C4'-P energy: -9.984 tors. eta vs tors. theta energy: -2.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -85.470376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.470376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.470376 (E_RNA) where: Base-Base interactions energy: -39.031 where: short stacking energy: -25.234 Base-Backbone interact. energy: -0.161 local terms energy: -46.278499 where: bonds (distance) C4'-P energy: -12.306 bonds (distance) P-C4' energy: -13.189 flat angles C4'-P-C4' energy: -15.422 flat angles P-C4'-P energy: -7.027 tors. eta vs tors. theta energy: 1.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -83.325154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.325154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.325154 (E_RNA) where: Base-Base interactions energy: -27.508 where: short stacking energy: -18.192 Base-Backbone interact. energy: -0.199 local terms energy: -55.618245 where: bonds (distance) C4'-P energy: -16.273 bonds (distance) P-C4' energy: -12.951 flat angles C4'-P-C4' energy: -14.505 flat angles P-C4'-P energy: -9.062 tors. eta vs tors. theta energy: -2.827 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: 9 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -75.719746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.719746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.719746 (E_RNA) where: Base-Base interactions energy: -27.573 where: short stacking energy: -19.929 Base-Backbone interact. energy: -0.115 local terms energy: -48.032378 where: bonds (distance) C4'-P energy: -11.042 bonds (distance) P-C4' energy: -13.507 flat angles C4'-P-C4' energy: -10.648 flat angles P-C4'-P energy: -11.079 tors. eta vs tors. theta energy: -1.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -202.141684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.141684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.141684 (E_RNA) where: Base-Base interactions energy: -123.166 where: short stacking energy: -74.014 Base-Backbone interact. energy: -0.025 local terms energy: -78.950967 where: bonds (distance) C4'-P energy: -13.925 bonds (distance) P-C4' energy: -13.784 flat angles C4'-P-C4' energy: -17.659 flat angles P-C4'-P energy: -11.508 tors. eta vs tors. theta energy: -22.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -175.834805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.834805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.834805 (E_RNA) where: Base-Base interactions energy: -107.147 where: short stacking energy: -60.531 Base-Backbone interact. energy: -0.002 local terms energy: -68.686161 where: bonds (distance) C4'-P energy: -12.409 bonds (distance) P-C4' energy: -13.391 flat angles C4'-P-C4' energy: -17.046 flat angles P-C4'-P energy: -11.291 tors. eta vs tors. theta energy: -14.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -198.785005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.785005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.785005 (E_RNA) where: Base-Base interactions energy: -120.151 where: short stacking energy: -70.518 Base-Backbone interact. energy: 0.189 local terms energy: -78.823560 where: bonds (distance) C4'-P energy: -16.689 bonds (distance) P-C4' energy: -13.948 flat angles C4'-P-C4' energy: -15.985 flat angles P-C4'-P energy: -10.964 tors. eta vs tors. theta energy: -21.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -120.269039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.269039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.269039 (E_RNA) where: Base-Base interactions energy: -59.898 where: short stacking energy: -47.322 Base-Backbone interact. energy: -0.002 local terms energy: -60.369771 where: bonds (distance) C4'-P energy: -12.380 bonds (distance) P-C4' energy: -17.132 flat angles C4'-P-C4' energy: -11.189 flat angles P-C4'-P energy: -10.177 tors. eta vs tors. theta energy: -9.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -106.034574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.034574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.034574 (E_RNA) where: Base-Base interactions energy: -50.293 where: short stacking energy: -39.111 Base-Backbone interact. energy: 2.346 local terms energy: -58.087798 where: bonds (distance) C4'-P energy: -15.030 bonds (distance) P-C4' energy: -14.247 flat angles C4'-P-C4' energy: -15.787 flat angles P-C4'-P energy: -6.546 tors. eta vs tors. theta energy: -6.478 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: 7 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -98.632896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.632896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.632896 (E_RNA) where: Base-Base interactions energy: -38.983 where: short stacking energy: -31.397 Base-Backbone interact. energy: -0.127 local terms energy: -59.522415 where: bonds (distance) C4'-P energy: -16.955 bonds (distance) P-C4' energy: -14.776 flat angles C4'-P-C4' energy: -12.742 flat angles P-C4'-P energy: -10.876 tors. eta vs tors. theta energy: -4.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -107.219014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.219014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.219014 (E_RNA) where: Base-Base interactions energy: -49.130 where: short stacking energy: -48.583 Base-Backbone interact. energy: -0.157 local terms energy: -57.931932 where: bonds (distance) C4'-P energy: -11.701 bonds (distance) P-C4' energy: -16.858 flat angles C4'-P-C4' energy: -13.459 flat angles P-C4'-P energy: -6.952 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: 8, replica: 5 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -98.766068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.766068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.766068 (E_RNA) where: Base-Base interactions energy: -42.866 where: short stacking energy: -42.998 Base-Backbone interact. energy: -0.130 local terms energy: -55.770198 where: bonds (distance) C4'-P energy: -15.117 bonds (distance) P-C4' energy: -13.210 flat angles C4'-P-C4' energy: -14.127 flat angles P-C4'-P energy: -7.948 tors. eta vs tors. theta energy: -5.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -90.353885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.353885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.353885 (E_RNA) where: Base-Base interactions energy: -41.489 where: short stacking energy: -41.489 Base-Backbone interact. energy: -0.379 local terms energy: -48.485438 where: bonds (distance) C4'-P energy: -8.103 bonds (distance) P-C4' energy: -16.358 flat angles C4'-P-C4' energy: -10.762 flat angles P-C4'-P energy: -9.536 tors. eta vs tors. theta energy: -3.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -71.612044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.612044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.612044 (E_RNA) where: Base-Base interactions energy: -18.863 where: short stacking energy: -13.809 Base-Backbone interact. energy: -0.102 local terms energy: -52.646256 where: bonds (distance) C4'-P energy: -13.486 bonds (distance) P-C4' energy: -14.759 flat angles C4'-P-C4' energy: -12.808 flat angles P-C4'-P energy: -9.472 tors. eta vs tors. theta energy: -2.121 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: 1 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -195.123615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.123615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.123615 (E_RNA) where: Base-Base interactions energy: -120.785 where: short stacking energy: -73.056 Base-Backbone interact. energy: -0.054 local terms energy: -74.284805 where: bonds (distance) C4'-P energy: -10.749 bonds (distance) P-C4' energy: -16.994 flat angles C4'-P-C4' energy: -14.478 flat angles P-C4'-P energy: -12.316 tors. eta vs tors. theta energy: -19.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -186.042241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.042241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.042241 (E_RNA) where: Base-Base interactions energy: -114.827 where: short stacking energy: -70.495 Base-Backbone interact. energy: -0.001 local terms energy: -71.213992 where: bonds (distance) C4'-P energy: -13.242 bonds (distance) P-C4' energy: -13.647 flat angles C4'-P-C4' energy: -15.654 flat angles P-C4'-P energy: -13.744 tors. eta vs tors. theta energy: -14.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -187.563376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.563376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.563376 (E_RNA) where: Base-Base interactions energy: -108.388 where: short stacking energy: -58.561 Base-Backbone interact. energy: -1.275 local terms energy: -77.900428 where: bonds (distance) C4'-P energy: -15.713 bonds (distance) P-C4' energy: -14.595 flat angles C4'-P-C4' energy: -15.677 flat angles P-C4'-P energy: -11.838 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: 4, replica: 10 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -103.957555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.957555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.957555 (E_RNA) where: Base-Base interactions energy: -44.607 where: short stacking energy: -38.054 Base-Backbone interact. energy: 0.727 local terms energy: -60.077522 where: bonds (distance) C4'-P energy: -12.774 bonds (distance) P-C4' energy: -16.367 flat angles C4'-P-C4' energy: -13.761 flat angles P-C4'-P energy: -12.142 tors. eta vs tors. theta energy: -5.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -103.699879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.699879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.699879 (E_RNA) where: Base-Base interactions energy: -45.307 where: short stacking energy: -44.115 Base-Backbone interact. energy: -0.168 local terms energy: -58.225046 where: bonds (distance) C4'-P energy: -13.486 bonds (distance) P-C4' energy: -14.014 flat angles C4'-P-C4' energy: -11.499 flat angles P-C4'-P energy: -6.216 tors. eta vs tors. theta energy: -13.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -93.631585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.631585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.631585 (E_RNA) where: Base-Base interactions energy: -41.393 where: short stacking energy: -29.517 Base-Backbone interact. energy: 0.153 local terms energy: -52.391701 where: bonds (distance) C4'-P energy: -16.714 bonds (distance) P-C4' energy: -14.805 flat angles C4'-P-C4' energy: -12.625 flat angles P-C4'-P energy: -5.257 tors. eta vs tors. theta energy: -2.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -103.414547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.414547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.414547 (E_RNA) where: Base-Base interactions energy: -59.251 where: short stacking energy: -34.480 Base-Backbone interact. energy: -0.455 local terms energy: -43.708199 where: bonds (distance) C4'-P energy: -8.597 bonds (distance) P-C4' energy: -12.785 flat angles C4'-P-C4' energy: -10.421 flat angles P-C4'-P energy: -5.581 tors. eta vs tors. theta energy: -6.325 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: 8 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -94.172643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.172643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.172643 (E_RNA) where: Base-Base interactions energy: -39.880 where: short stacking energy: -39.880 Base-Backbone interact. energy: -0.026 local terms energy: -54.267029 where: bonds (distance) C4'-P energy: -14.752 bonds (distance) P-C4' energy: -16.379 flat angles C4'-P-C4' energy: -11.653 flat angles P-C4'-P energy: -4.693 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: 9, replica: 9 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -80.291240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.291240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.291240 (E_RNA) where: Base-Base interactions energy: -30.429 where: short stacking energy: -26.766 Base-Backbone interact. energy: -0.093 local terms energy: -49.768991 where: bonds (distance) C4'-P energy: -9.978 bonds (distance) P-C4' energy: -12.455 flat angles C4'-P-C4' energy: -13.590 flat angles P-C4'-P energy: -9.912 tors. eta vs tors. theta energy: -3.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -84.132689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.132689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.132689 (E_RNA) where: Base-Base interactions energy: -26.951 where: short stacking energy: -23.796 Base-Backbone interact. energy: -0.088 local terms energy: -57.093654 where: bonds (distance) C4'-P energy: -13.829 bonds (distance) P-C4' energy: -10.267 flat angles C4'-P-C4' energy: -13.474 flat angles P-C4'-P energy: -14.059 tors. eta vs tors. theta energy: -5.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -203.078209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.078209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.078209 (E_RNA) where: Base-Base interactions energy: -123.115 where: short stacking energy: -70.402 Base-Backbone interact. energy: -0.420 local terms energy: -79.543951 where: bonds (distance) C4'-P energy: -15.994 bonds (distance) P-C4' energy: -17.764 flat angles C4'-P-C4' energy: -14.344 flat angles P-C4'-P energy: -11.772 tors. eta vs tors. theta energy: -19.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -185.911512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.911512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.911512 (E_RNA) where: Base-Base interactions energy: -108.587 where: short stacking energy: -64.290 Base-Backbone interact. energy: -0.063 local terms energy: -77.261849 where: bonds (distance) C4'-P energy: -17.585 bonds (distance) P-C4' energy: -17.044 flat angles C4'-P-C4' energy: -13.766 flat angles P-C4'-P energy: -12.067 tors. eta vs tors. theta energy: -16.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -183.673171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.673171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.673171 (E_RNA) where: Base-Base interactions energy: -115.601 where: short stacking energy: -58.819 Base-Backbone interact. energy: -0.503 local terms energy: -67.568940 where: bonds (distance) C4'-P energy: -15.394 bonds (distance) P-C4' energy: -14.130 flat angles C4'-P-C4' energy: -14.020 flat angles P-C4'-P energy: -9.238 tors. eta vs tors. theta energy: -14.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -113.285249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.285249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.285249 (E_RNA) where: Base-Base interactions energy: -56.250 where: short stacking energy: -49.835 Base-Backbone interact. energy: -0.078 local terms energy: -56.957099 where: bonds (distance) C4'-P energy: -13.698 bonds (distance) P-C4' energy: -12.058 flat angles C4'-P-C4' energy: -14.988 flat angles P-C4'-P energy: -7.059 tors. eta vs tors. theta energy: -9.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -110.958413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.958413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.958413 (E_RNA) where: Base-Base interactions energy: -46.756 where: short stacking energy: -46.756 Base-Backbone interact. energy: -0.024 local terms energy: -64.178081 where: bonds (distance) C4'-P energy: -12.786 bonds (distance) P-C4' energy: -16.280 flat angles C4'-P-C4' energy: -13.034 flat angles P-C4'-P energy: -11.995 tors. eta vs tors. theta energy: -10.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -119.134604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.134604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.134604 (E_RNA) where: Base-Base interactions energy: -54.958 where: short stacking energy: -29.409 Base-Backbone interact. energy: -0.088 local terms energy: -64.088983 where: bonds (distance) C4'-P energy: -13.982 bonds (distance) P-C4' energy: -16.417 flat angles C4'-P-C4' energy: -15.527 flat angles P-C4'-P energy: -12.163 tors. eta vs tors. theta energy: -6.000 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: 7, replica: 5 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -91.653397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.653397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.653397 (E_RNA) where: Base-Base interactions energy: -35.136 where: short stacking energy: -30.970 Base-Backbone interact. energy: -0.635 local terms energy: -55.882166 where: bonds (distance) C4'-P energy: -11.370 bonds (distance) P-C4' energy: -15.351 flat angles C4'-P-C4' energy: -14.576 flat angles P-C4'-P energy: -12.246 tors. eta vs tors. theta energy: -2.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -90.436916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.436916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.436916 (E_RNA) where: Base-Base interactions energy: -34.366 where: short stacking energy: -33.255 Base-Backbone interact. energy: -0.357 local terms energy: -55.713882 where: bonds (distance) C4'-P energy: -7.541 bonds (distance) P-C4' energy: -13.485 flat angles C4'-P-C4' energy: -15.424 flat angles P-C4'-P energy: -10.918 tors. eta vs tors. theta energy: -8.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -77.969985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.969985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.969985 (E_RNA) where: Base-Base interactions energy: -25.548 where: short stacking energy: -25.077 Base-Backbone interact. energy: -0.918 local terms energy: -51.503861 where: bonds (distance) C4'-P energy: -16.193 bonds (distance) P-C4' energy: -15.148 flat angles C4'-P-C4' energy: -8.841 flat angles P-C4'-P energy: -9.412 tors. eta vs tors. theta energy: -1.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -79.822393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.822393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.822393 (E_RNA) where: Base-Base interactions energy: -24.836 where: short stacking energy: -24.836 Base-Backbone interact. energy: -0.179 local terms energy: -54.807697 where: bonds (distance) C4'-P energy: -13.709 bonds (distance) P-C4' energy: -17.175 flat angles C4'-P-C4' energy: -14.016 flat angles P-C4'-P energy: -7.957 tors. eta vs tors. theta energy: -1.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -188.740197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.740197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.740197 (E_RNA) where: Base-Base interactions energy: -116.938 where: short stacking energy: -68.404 Base-Backbone interact. energy: -0.015 local terms energy: -71.787900 where: bonds (distance) C4'-P energy: -9.834 bonds (distance) P-C4' energy: -16.159 flat angles C4'-P-C4' energy: -16.926 flat angles P-C4'-P energy: -9.987 tors. eta vs tors. theta energy: -18.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -190.574649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.574649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.574649 (E_RNA) where: Base-Base interactions energy: -114.117 where: short stacking energy: -74.945 Base-Backbone interact. energy: -0.011 local terms energy: -76.447187 where: bonds (distance) C4'-P energy: -16.839 bonds (distance) P-C4' energy: -12.630 flat angles C4'-P-C4' energy: -15.159 flat angles P-C4'-P energy: -12.807 tors. eta vs tors. theta energy: -19.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -188.957746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.957746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.957746 (E_RNA) where: Base-Base interactions energy: -111.338 where: short stacking energy: -64.413 Base-Backbone interact. energy: 0.411 local terms energy: -78.030737 where: bonds (distance) C4'-P energy: -14.352 bonds (distance) P-C4' energy: -16.604 flat angles C4'-P-C4' energy: -17.648 flat angles P-C4'-P energy: -13.186 tors. eta vs tors. theta energy: -16.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -117.902568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.902568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.902568 (E_RNA) where: Base-Base interactions energy: -53.237 where: short stacking energy: -38.488 Base-Backbone interact. energy: -0.066 local terms energy: -64.600160 where: bonds (distance) C4'-P energy: -16.748 bonds (distance) P-C4' energy: -16.417 flat angles C4'-P-C4' energy: -15.158 flat angles P-C4'-P energy: -12.185 tors. eta vs tors. theta energy: -4.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -99.679919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.679919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.679919 (E_RNA) where: Base-Base interactions energy: -44.252 where: short stacking energy: -37.156 Base-Backbone interact. energy: -0.246 local terms energy: -55.181463 where: bonds (distance) C4'-P energy: -11.577 bonds (distance) P-C4' energy: -15.113 flat angles C4'-P-C4' energy: -14.559 flat angles P-C4'-P energy: -3.866 tors. eta vs tors. theta energy: -10.066 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: 6 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -97.927915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.927915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.927915 (E_RNA) where: Base-Base interactions energy: -36.052 where: short stacking energy: -33.147 Base-Backbone interact. energy: -0.186 local terms energy: -61.689849 where: bonds (distance) C4'-P energy: -11.129 bonds (distance) P-C4' energy: -15.938 flat angles C4'-P-C4' energy: -13.542 flat angles P-C4'-P energy: -11.023 tors. eta vs tors. theta energy: -10.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -79.838004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.838004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.838004 (E_RNA) where: Base-Base interactions energy: -25.889 where: short stacking energy: -25.889 Base-Backbone interact. energy: -0.378 local terms energy: -53.570921 where: bonds (distance) C4'-P energy: -13.300 bonds (distance) P-C4' energy: -17.302 flat angles C4'-P-C4' energy: -13.587 flat angles P-C4'-P energy: -9.276 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: 8, replica: 5 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -87.369928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.369928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.369928 (E_RNA) where: Base-Base interactions energy: -35.101 where: short stacking energy: -33.901 Base-Backbone interact. energy: -0.082 local terms energy: -52.186936 where: bonds (distance) C4'-P energy: -11.949 bonds (distance) P-C4' energy: -14.356 flat angles C4'-P-C4' energy: -11.915 flat angles P-C4'-P energy: -8.520 tors. eta vs tors. theta energy: -5.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -82.161930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.161930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.161930 (E_RNA) where: Base-Base interactions energy: -31.358 where: short stacking energy: -27.474 Base-Backbone interact. energy: -1.330 local terms energy: -49.473524 where: bonds (distance) C4'-P energy: -15.200 bonds (distance) P-C4' energy: -13.061 flat angles C4'-P-C4' energy: -6.472 flat angles P-C4'-P energy: -7.332 tors. eta vs tors. theta energy: -7.409 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: 10, replica: 8 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -84.814901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.814901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.814901 (E_RNA) where: Base-Base interactions energy: -41.766 where: short stacking energy: -22.063 Base-Backbone interact. energy: -0.034 local terms energy: -43.014717 where: bonds (distance) C4'-P energy: -6.515 bonds (distance) P-C4' energy: -16.900 flat angles C4'-P-C4' energy: -12.976 flat angles P-C4'-P energy: -5.009 tors. eta vs tors. theta energy: -1.614 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: 93 Temperature: 0.900000 Total energy: -198.410374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.410374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.410374 (E_RNA) where: Base-Base interactions energy: -119.827 where: short stacking energy: -68.853 Base-Backbone interact. energy: -0.711 local terms energy: -77.872268 where: bonds (distance) C4'-P energy: -12.828 bonds (distance) P-C4' energy: -17.982 flat angles C4'-P-C4' energy: -16.141 flat angles P-C4'-P energy: -11.525 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: 2, replica: 2 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -193.105575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.105575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.105575 (E_RNA) where: Base-Base interactions energy: -120.571 where: short stacking energy: -75.473 Base-Backbone interact. energy: -0.028 local terms energy: -72.506874 where: bonds (distance) C4'-P energy: -15.680 bonds (distance) P-C4' energy: -13.575 flat angles C4'-P-C4' energy: -16.523 flat angles P-C4'-P energy: -7.709 tors. eta vs tors. theta energy: -19.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -196.643471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.643471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.643471 (E_RNA) where: Base-Base interactions energy: -119.630 where: short stacking energy: -69.586 Base-Backbone interact. energy: -0.002 local terms energy: -77.010838 where: bonds (distance) C4'-P energy: -14.343 bonds (distance) P-C4' energy: -15.286 flat angles C4'-P-C4' energy: -16.955 flat angles P-C4'-P energy: -8.966 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: 4, replica: 10 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -111.059561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.059561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.059561 (E_RNA) where: Base-Base interactions energy: -52.691 where: short stacking energy: -34.862 Base-Backbone interact. energy: -0.331 local terms energy: -58.037422 where: bonds (distance) C4'-P energy: -15.647 bonds (distance) P-C4' energy: -15.875 flat angles C4'-P-C4' energy: -13.413 flat angles P-C4'-P energy: -10.042 tors. eta vs tors. theta energy: -3.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -83.049471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.049471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.049471 (E_RNA) where: Base-Base interactions energy: -28.461 where: short stacking energy: -21.712 Base-Backbone interact. energy: -0.250 local terms energy: -54.338242 where: bonds (distance) C4'-P energy: -17.005 bonds (distance) P-C4' energy: -17.200 flat angles C4'-P-C4' energy: -11.189 flat angles P-C4'-P energy: -7.985 tors. eta vs tors. theta energy: -0.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -93.513180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.513180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.513180 (E_RNA) where: Base-Base interactions energy: -38.457 where: short stacking energy: -38.457 Base-Backbone interact. energy: -0.070 local terms energy: -54.985815 where: bonds (distance) C4'-P energy: -12.098 bonds (distance) P-C4' energy: -14.538 flat angles C4'-P-C4' energy: -11.199 flat angles P-C4'-P energy: -8.287 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: 7, replica: 6 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -96.975484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.975484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.975484 (E_RNA) where: Base-Base interactions energy: -37.430 where: short stacking energy: -37.430 Base-Backbone interact. energy: -0.011 local terms energy: -59.534822 where: bonds (distance) C4'-P energy: -16.056 bonds (distance) P-C4' energy: -18.221 flat angles C4'-P-C4' energy: -10.321 flat angles P-C4'-P energy: -9.889 tors. eta vs tors. theta energy: -5.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -91.451898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.451898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.451898 (E_RNA) where: Base-Base interactions energy: -33.805 where: short stacking energy: -30.433 Base-Backbone interact. energy: -0.498 local terms energy: -57.149357 where: bonds (distance) C4'-P energy: -15.509 bonds (distance) P-C4' energy: -14.164 flat angles C4'-P-C4' energy: -9.150 flat angles P-C4'-P energy: -9.978 tors. eta vs tors. theta energy: -8.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -71.176296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.176296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.176296 (E_RNA) where: Base-Base interactions energy: -27.691 where: short stacking energy: -22.057 Base-Backbone interact. energy: -0.648 local terms energy: -42.837305 where: bonds (distance) C4'-P energy: -10.127 bonds (distance) P-C4' energy: -14.952 flat angles C4'-P-C4' energy: -8.824 flat angles P-C4'-P energy: -4.749 tors. eta vs tors. theta energy: -4.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -75.019128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.019128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.019128 (E_RNA) where: Base-Base interactions energy: -28.725 where: short stacking energy: -27.843 Base-Backbone interact. energy: -0.014 local terms energy: -46.280169 where: bonds (distance) C4'-P energy: -15.739 bonds (distance) P-C4' energy: -15.187 flat angles C4'-P-C4' energy: -3.105 flat angles P-C4'-P energy: -5.838 tors. eta vs tors. theta energy: -6.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -205.140368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.140368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.140368 (E_RNA) where: Base-Base interactions energy: -125.241 where: short stacking energy: -77.131 Base-Backbone interact. energy: 0.279 local terms energy: -80.178625 where: bonds (distance) C4'-P energy: -16.901 bonds (distance) P-C4' energy: -16.805 flat angles C4'-P-C4' energy: -16.099 flat angles P-C4'-P energy: -10.170 tors. eta vs tors. theta energy: -20.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -194.978705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.978705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.978705 (E_RNA) where: Base-Base interactions energy: -117.785 where: short stacking energy: -61.476 Base-Backbone interact. energy: -0.036 local terms energy: -77.157619 where: bonds (distance) C4'-P energy: -13.635 bonds (distance) P-C4' energy: -14.765 flat angles C4'-P-C4' energy: -16.199 flat angles P-C4'-P energy: -12.642 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: 3, replica: 3 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -182.935705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.935705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.935705 (E_RNA) where: Base-Base interactions energy: -102.945 where: short stacking energy: -61.050 Base-Backbone interact. energy: 0.213 local terms energy: -80.203985 where: bonds (distance) C4'-P energy: -15.979 bonds (distance) P-C4' energy: -19.131 flat angles C4'-P-C4' energy: -13.892 flat angles P-C4'-P energy: -12.453 tors. eta vs tors. theta energy: -18.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -115.283145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.283145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.283145 (E_RNA) where: Base-Base interactions energy: -59.956 where: short stacking energy: -31.327 Base-Backbone interact. energy: -0.012 local terms energy: -55.315544 where: bonds (distance) C4'-P energy: -12.932 bonds (distance) P-C4' energy: -15.497 flat angles C4'-P-C4' energy: -13.597 flat angles P-C4'-P energy: -7.804 tors. eta vs tors. theta energy: -5.485 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: 9 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -104.210775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.210775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.210775 (E_RNA) where: Base-Base interactions energy: -47.457 where: short stacking energy: -27.433 Base-Backbone interact. energy: -0.154 local terms energy: -56.600399 where: bonds (distance) C4'-P energy: -14.923 bonds (distance) P-C4' energy: -15.311 flat angles C4'-P-C4' energy: -9.468 flat angles P-C4'-P energy: -11.438 tors. eta vs tors. theta energy: -5.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -88.569928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.569928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.569928 (E_RNA) where: Base-Base interactions energy: -34.121 where: short stacking energy: -29.630 Base-Backbone interact. energy: -0.117 local terms energy: -54.331515 where: bonds (distance) C4'-P energy: -12.099 bonds (distance) P-C4' energy: -12.734 flat angles C4'-P-C4' energy: -13.170 flat angles P-C4'-P energy: -12.290 tors. eta vs tors. theta energy: -4.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -107.126056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.126056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.126056 (E_RNA) where: Base-Base interactions energy: -53.725 where: short stacking energy: -30.602 Base-Backbone interact. energy: -0.818 local terms energy: -52.582936 where: bonds (distance) C4'-P energy: -12.368 bonds (distance) P-C4' energy: -15.115 flat angles C4'-P-C4' energy: -14.763 flat angles P-C4'-P energy: -3.601 tors. eta vs tors. theta energy: -6.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -90.228354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.228354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.228354 (E_RNA) where: Base-Base interactions energy: -35.770 where: short stacking energy: -34.858 Base-Backbone interact. energy: -0.077 local terms energy: -54.382102 where: bonds (distance) C4'-P energy: -14.081 bonds (distance) P-C4' energy: -13.727 flat angles C4'-P-C4' energy: -8.384 flat angles P-C4'-P energy: -8.226 tors. eta vs tors. theta energy: -9.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -80.353681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.353681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.353681 (E_RNA) where: Base-Base interactions energy: -33.464 where: short stacking energy: -33.464 Base-Backbone interact. energy: -0.192 local terms energy: -46.697525 where: bonds (distance) C4'-P energy: -9.879 bonds (distance) P-C4' energy: -9.146 flat angles C4'-P-C4' energy: -9.217 flat angles P-C4'-P energy: -11.411 tors. eta vs tors. theta energy: -7.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -83.477578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.477578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.477578 (E_RNA) where: Base-Base interactions energy: -33.111 where: short stacking energy: -19.677 Base-Backbone interact. energy: 0.225 local terms energy: -50.592149 where: bonds (distance) C4'-P energy: -16.086 bonds (distance) P-C4' energy: -11.680 flat angles C4'-P-C4' energy: -12.886 flat angles P-C4'-P energy: -5.130 tors. eta vs tors. theta energy: -4.810 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: 2 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -196.034327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.034327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.034327 (E_RNA) where: Base-Base interactions energy: -122.180 where: short stacking energy: -69.321 Base-Backbone interact. energy: -0.035 local terms energy: -73.819417 where: bonds (distance) C4'-P energy: -12.334 bonds (distance) P-C4' energy: -13.151 flat angles C4'-P-C4' energy: -17.217 flat angles P-C4'-P energy: -9.597 tors. eta vs tors. theta energy: -21.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -191.763766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.763766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.763766 (E_RNA) where: Base-Base interactions energy: -120.869 where: short stacking energy: -69.606 Base-Backbone interact. energy: -0.001 local terms energy: -70.894075 where: bonds (distance) C4'-P energy: -13.921 bonds (distance) P-C4' energy: -11.538 flat angles C4'-P-C4' energy: -15.943 flat angles P-C4'-P energy: -10.552 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: 3, replica: 3 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -171.625363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.625363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.625363 (E_RNA) where: Base-Base interactions energy: -104.477 where: short stacking energy: -60.870 Base-Backbone interact. energy: -0.204 local terms energy: -66.944767 where: bonds (distance) C4'-P energy: -13.586 bonds (distance) P-C4' energy: -13.130 flat angles C4'-P-C4' energy: -17.512 flat angles P-C4'-P energy: -8.703 tors. eta vs tors. theta energy: -14.014 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: 4, replica: 10 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -111.053422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.053422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.053422 (E_RNA) where: Base-Base interactions energy: -59.382 where: short stacking energy: -40.749 Base-Backbone interact. energy: 0.841 local terms energy: -52.512057 where: bonds (distance) C4'-P energy: -12.113 bonds (distance) P-C4' energy: -12.972 flat angles C4'-P-C4' energy: -14.108 flat angles P-C4'-P energy: -8.261 tors. eta vs tors. theta energy: -5.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -98.310912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.310912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.310912 (E_RNA) where: Base-Base interactions energy: -41.408 where: short stacking energy: -39.986 Base-Backbone interact. energy: -0.155 local terms energy: -56.747738 where: bonds (distance) C4'-P energy: -13.937 bonds (distance) P-C4' energy: -12.378 flat angles C4'-P-C4' energy: -17.253 flat angles P-C4'-P energy: -8.163 tors. eta vs tors. theta energy: -5.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -98.252604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.252604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.252604 (E_RNA) where: Base-Base interactions energy: -44.615 where: short stacking energy: -26.756 Base-Backbone interact. energy: -0.597 local terms energy: -53.040461 where: bonds (distance) C4'-P energy: -15.800 bonds (distance) P-C4' energy: -12.288 flat angles C4'-P-C4' energy: -14.100 flat angles P-C4'-P energy: -7.242 tors. eta vs tors. theta energy: -3.610 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: 7 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -82.051292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.051292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.051292 (E_RNA) where: Base-Base interactions energy: -26.487 where: short stacking energy: -26.487 Base-Backbone interact. energy: 1.439 local terms energy: -57.003901 where: bonds (distance) C4'-P energy: -12.919 bonds (distance) P-C4' energy: -16.682 flat angles C4'-P-C4' energy: -12.838 flat angles P-C4'-P energy: -9.348 tors. eta vs tors. theta energy: -5.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -93.648818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.648818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.648818 (E_RNA) where: Base-Base interactions energy: -38.298 where: short stacking energy: -34.355 Base-Backbone interact. energy: -0.146 local terms energy: -55.204654 where: bonds (distance) C4'-P energy: -13.850 bonds (distance) P-C4' energy: -10.517 flat angles C4'-P-C4' energy: -16.191 flat angles P-C4'-P energy: -8.625 tors. eta vs tors. theta energy: -6.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -81.338580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.338580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.338580 (E_RNA) where: Base-Base interactions energy: -22.315 where: short stacking energy: -22.315 Base-Backbone interact. energy: -0.637 local terms energy: -58.386146 where: bonds (distance) C4'-P energy: -16.457 bonds (distance) P-C4' energy: -16.100 flat angles C4'-P-C4' energy: -11.831 flat angles P-C4'-P energy: -11.328 tors. eta vs tors. theta energy: -2.669 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: 4 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -73.483167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.483167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.483167 (E_RNA) where: Base-Base interactions energy: -29.285 where: short stacking energy: -21.556 Base-Backbone interact. energy: -0.593 local terms energy: -43.604755 where: bonds (distance) C4'-P energy: -15.303 bonds (distance) P-C4' energy: -14.402 flat angles C4'-P-C4' energy: -9.563 flat angles P-C4'-P energy: -2.283 tors. eta vs tors. theta energy: -2.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -200.008155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.008155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.008155 (E_RNA) where: Base-Base interactions energy: -121.385 where: short stacking energy: -72.579 Base-Backbone interact. energy: -0.001 local terms energy: -78.622587 where: bonds (distance) C4'-P energy: -15.445 bonds (distance) P-C4' energy: -14.645 flat angles C4'-P-C4' energy: -16.799 flat angles P-C4'-P energy: -11.166 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: 2, replica: 2 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -201.386935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.386935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.386935 (E_RNA) where: Base-Base interactions energy: -121.995 where: short stacking energy: -73.246 Base-Backbone interact. energy: -0.081 local terms energy: -79.311401 where: bonds (distance) C4'-P energy: -15.233 bonds (distance) P-C4' energy: -15.780 flat angles C4'-P-C4' energy: -16.653 flat angles P-C4'-P energy: -7.477 tors. eta vs tors. theta energy: -24.169 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: 10 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -120.703521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.703521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.703521 (E_RNA) where: Base-Base interactions energy: -57.342 where: short stacking energy: -48.773 Base-Backbone interact. energy: -0.234 local terms energy: -63.127249 where: bonds (distance) C4'-P energy: -13.697 bonds (distance) P-C4' energy: -16.135 flat angles C4'-P-C4' energy: -13.434 flat angles P-C4'-P energy: -11.217 tors. eta vs tors. theta energy: -8.645 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: 3 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -174.251960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.251960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.251960 (E_RNA) where: Base-Base interactions energy: -114.267 where: short stacking energy: -64.135 Base-Backbone interact. energy: -0.004 local terms energy: -59.981238 where: bonds (distance) C4'-P energy: -7.362 bonds (distance) P-C4' energy: -14.784 flat angles C4'-P-C4' energy: -15.544 flat angles P-C4'-P energy: -6.844 tors. eta vs tors. theta energy: -15.446 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: 5 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -115.713699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.713699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.713699 (E_RNA) where: Base-Base interactions energy: -45.661 where: short stacking energy: -30.755 Base-Backbone interact. energy: -0.008 local terms energy: -70.045181 where: bonds (distance) C4'-P energy: -14.023 bonds (distance) P-C4' energy: -16.083 flat angles C4'-P-C4' energy: -16.363 flat angles P-C4'-P energy: -11.629 tors. eta vs tors. theta energy: -11.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -92.988618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.988618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.988618 (E_RNA) where: Base-Base interactions energy: -44.254 where: short stacking energy: -27.873 Base-Backbone interact. energy: -0.137 local terms energy: -48.598132 where: bonds (distance) C4'-P energy: -14.611 bonds (distance) P-C4' energy: -7.311 flat angles C4'-P-C4' energy: -12.626 flat angles P-C4'-P energy: -11.676 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: 7, replica: 8 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -97.541310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.541310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.541310 (E_RNA) where: Base-Base interactions energy: -43.299 where: short stacking energy: -43.299 Base-Backbone interact. energy: -0.117 local terms energy: -54.125195 where: bonds (distance) C4'-P energy: -7.193 bonds (distance) P-C4' energy: -13.428 flat angles C4'-P-C4' energy: -14.324 flat angles P-C4'-P energy: -9.058 tors. eta vs tors. theta energy: -10.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -77.069560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.069560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.069560 (E_RNA) where: Base-Base interactions energy: -27.897 where: short stacking energy: -27.897 Base-Backbone interact. energy: -0.784 local terms energy: -48.388286 where: bonds (distance) C4'-P energy: -9.956 bonds (distance) P-C4' energy: -14.144 flat angles C4'-P-C4' energy: -13.351 flat angles P-C4'-P energy: -10.198 tors. eta vs tors. theta energy: -0.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -84.340039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.340039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.340039 (E_RNA) where: Base-Base interactions energy: -33.610 where: short stacking energy: -33.610 Base-Backbone interact. energy: -0.041 local terms energy: -50.689299 where: bonds (distance) C4'-P energy: -13.131 bonds (distance) P-C4' energy: -11.312 flat angles C4'-P-C4' energy: -13.826 flat angles P-C4'-P energy: -4.834 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: 6 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -75.789758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.789758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.789758 (E_RNA) where: Base-Base interactions energy: -23.830 where: short stacking energy: -19.869 Base-Backbone interact. energy: -0.210 local terms energy: -51.750181 where: bonds (distance) C4'-P energy: -9.748 bonds (distance) P-C4' energy: -12.331 flat angles C4'-P-C4' energy: -17.291 flat angles P-C4'-P energy: -9.637 tors. eta vs tors. theta energy: -2.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -201.580361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.580361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.580361 (E_RNA) where: Base-Base interactions energy: -118.353 where: short stacking energy: -70.748 Base-Backbone interact. energy: -0.012 local terms energy: -83.214847 where: bonds (distance) C4'-P energy: -16.449 bonds (distance) P-C4' energy: -16.839 flat angles C4'-P-C4' energy: -15.324 flat angles P-C4'-P energy: -13.257 tors. eta vs tors. theta energy: -21.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -197.069505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.069505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.069505 (E_RNA) where: Base-Base interactions energy: -121.146 where: short stacking energy: -74.297 Base-Backbone interact. energy: 0.729 local terms energy: -76.652291 where: bonds (distance) C4'-P energy: -14.285 bonds (distance) P-C4' energy: -17.982 flat angles C4'-P-C4' energy: -14.104 flat angles P-C4'-P energy: -10.352 tors. eta vs tors. theta energy: -19.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -140.616613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.616613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.616613 (E_RNA) where: Base-Base interactions energy: -69.016 where: short stacking energy: -51.728 Base-Backbone interact. energy: -0.040 local terms energy: -71.560854 where: bonds (distance) C4'-P energy: -16.695 bonds (distance) P-C4' energy: -15.543 flat angles C4'-P-C4' energy: -16.077 flat angles P-C4'-P energy: -9.310 tors. eta vs tors. theta energy: -13.936 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: 97 Temperature: 1.050000 Total energy: -152.583510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.583510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.583510 (E_RNA) where: Base-Base interactions energy: -83.094 where: short stacking energy: -49.069 Base-Backbone interact. energy: -0.016 local terms energy: -69.472787 where: bonds (distance) C4'-P energy: -13.957 bonds (distance) P-C4' energy: -15.672 flat angles C4'-P-C4' energy: -12.194 flat angles P-C4'-P energy: -11.675 tors. eta vs tors. theta energy: -15.974 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: 97 Temperature: 1.100000 Total energy: -176.973028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.973028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.973028 (E_RNA) where: Base-Base interactions energy: -106.654 where: short stacking energy: -62.927 Base-Backbone interact. energy: -0.016 local terms energy: -70.302265 where: bonds (distance) C4'-P energy: -12.563 bonds (distance) P-C4' energy: -16.094 flat angles C4'-P-C4' energy: -15.834 flat angles P-C4'-P energy: -10.486 tors. eta vs tors. theta energy: -15.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -95.607393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.607393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.607393 (E_RNA) where: Base-Base interactions energy: -40.657 where: short stacking energy: -34.496 Base-Backbone interact. energy: -0.527 local terms energy: -54.423352 where: bonds (distance) C4'-P energy: -12.876 bonds (distance) P-C4' energy: -14.699 flat angles C4'-P-C4' energy: -8.288 flat angles P-C4'-P energy: -10.381 tors. eta vs tors. theta energy: -8.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -87.707630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.707630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.707630 (E_RNA) where: Base-Base interactions energy: -44.088 where: short stacking energy: -34.144 Base-Backbone interact. energy: 2.247 local terms energy: -45.866058 where: bonds (distance) C4'-P energy: -11.275 bonds (distance) P-C4' energy: -7.230 flat angles C4'-P-C4' energy: -13.700 flat angles P-C4'-P energy: -9.767 tors. eta vs tors. theta energy: -3.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -87.859147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.859147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.859147 (E_RNA) where: Base-Base interactions energy: -41.936 where: short stacking energy: -31.103 Base-Backbone interact. energy: -0.259 local terms energy: -45.663527 where: bonds (distance) C4'-P energy: -12.508 bonds (distance) P-C4' energy: -9.717 flat angles C4'-P-C4' energy: -11.336 flat angles P-C4'-P energy: -9.415 tors. eta vs tors. theta energy: -2.687 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: 7 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -89.683382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.683382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.683382 (E_RNA) where: Base-Base interactions energy: -39.408 where: short stacking energy: -39.208 Base-Backbone interact. energy: -0.094 local terms energy: -50.181655 where: bonds (distance) C4'-P energy: -14.433 bonds (distance) P-C4' energy: -15.075 flat angles C4'-P-C4' energy: -13.491 flat angles P-C4'-P energy: -2.436 tors. eta vs tors. theta energy: -4.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -73.227619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.227619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.227619 (E_RNA) where: Base-Base interactions energy: -26.161 where: short stacking energy: -26.161 Base-Backbone interact. energy: -0.025 local terms energy: -47.041231 where: bonds (distance) C4'-P energy: -10.704 bonds (distance) P-C4' energy: -15.421 flat angles C4'-P-C4' energy: -11.181 flat angles P-C4'-P energy: -9.730 tors. eta vs tors. theta energy: -0.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -197.608663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.608663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.608663 (E_RNA) where: Base-Base interactions energy: -122.575 where: short stacking energy: -66.545 Base-Backbone interact. energy: -0.014 local terms energy: -75.019433 where: bonds (distance) C4'-P energy: -16.562 bonds (distance) P-C4' energy: -16.734 flat angles C4'-P-C4' energy: -16.041 flat angles P-C4'-P energy: -11.222 tors. eta vs tors. theta energy: -14.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -197.194421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.194421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.194421 (E_RNA) where: Base-Base interactions energy: -122.668 where: short stacking energy: -67.683 Base-Backbone interact. energy: 0.079 local terms energy: -74.605215 where: bonds (distance) C4'-P energy: -15.886 bonds (distance) P-C4' energy: -13.369 flat angles C4'-P-C4' energy: -17.353 flat angles P-C4'-P energy: -11.868 tors. eta vs tors. theta energy: -16.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -141.658896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.658896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.658896 (E_RNA) where: Base-Base interactions energy: -71.575 where: short stacking energy: -50.224 Base-Backbone interact. energy: -0.139 local terms energy: -69.944648 where: bonds (distance) C4'-P energy: -14.264 bonds (distance) P-C4' energy: -13.191 flat angles C4'-P-C4' energy: -15.447 flat angles P-C4'-P energy: -11.285 tors. eta vs tors. theta energy: -15.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -158.823767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.823767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.823767 (E_RNA) where: Base-Base interactions energy: -89.853 where: short stacking energy: -43.947 Base-Backbone interact. energy: -0.214 local terms energy: -68.757133 where: bonds (distance) C4'-P energy: -15.532 bonds (distance) P-C4' energy: -16.798 flat angles C4'-P-C4' energy: -12.658 flat angles P-C4'-P energy: -8.461 tors. eta vs tors. theta energy: -15.309 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: 5, replica: 3 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -123.938692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.938692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.938692 (E_RNA) where: Base-Base interactions energy: -69.573 where: short stacking energy: -35.593 Base-Backbone interact. energy: -0.540 local terms energy: -53.825408 where: bonds (distance) C4'-P energy: -15.796 bonds (distance) P-C4' energy: -8.734 flat angles C4'-P-C4' energy: -14.715 flat angles P-C4'-P energy: -8.782 tors. eta vs tors. theta energy: -5.799 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: 8 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -106.587578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.587578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.587578 (E_RNA) where: Base-Base interactions energy: -49.635 where: short stacking energy: -41.835 Base-Backbone interact. energy: -0.698 local terms energy: -56.254790 where: bonds (distance) C4'-P energy: -15.862 bonds (distance) P-C4' energy: -16.138 flat angles C4'-P-C4' energy: -10.488 flat angles P-C4'-P energy: -4.017 tors. eta vs tors. theta energy: -9.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -87.318394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.318394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.318394 (E_RNA) where: Base-Base interactions energy: -36.319 where: short stacking energy: -26.458 Base-Backbone interact. energy: -0.698 local terms energy: -50.301787 where: bonds (distance) C4'-P energy: -14.293 bonds (distance) P-C4' energy: -13.996 flat angles C4'-P-C4' energy: -13.389 flat angles P-C4'-P energy: -8.166 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: 8, replica: 4 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -87.708301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.708301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.708301 (E_RNA) where: Base-Base interactions energy: -44.317 where: short stacking energy: -21.659 Base-Backbone interact. energy: 0.022 local terms energy: -43.413809 where: bonds (distance) C4'-P energy: -8.524 bonds (distance) P-C4' energy: -13.384 flat angles C4'-P-C4' energy: -6.866 flat angles P-C4'-P energy: -10.331 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: 9, replica: 6 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -107.122798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.122798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.122798 (E_RNA) where: Base-Base interactions energy: -47.984 where: short stacking energy: -42.427 Base-Backbone interact. energy: -0.098 local terms energy: -59.041160 where: bonds (distance) C4'-P energy: -14.674 bonds (distance) P-C4' energy: -14.740 flat angles C4'-P-C4' energy: -14.080 flat angles P-C4'-P energy: -9.300 tors. eta vs tors. theta energy: -6.247 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: 7 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -86.842605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.842605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.842605 (E_RNA) where: Base-Base interactions energy: -30.073 where: short stacking energy: -26.916 Base-Backbone interact. energy: -0.089 local terms energy: -56.680229 where: bonds (distance) C4'-P energy: -7.823 bonds (distance) P-C4' energy: -15.960 flat angles C4'-P-C4' energy: -13.121 flat angles P-C4'-P energy: -13.388 tors. eta vs tors. theta energy: -6.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -204.373647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.373647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.373647 (E_RNA) where: Base-Base interactions energy: -122.300 where: short stacking energy: -67.692 Base-Backbone interact. energy: -0.002 local terms energy: -82.070857 where: bonds (distance) C4'-P energy: -14.240 bonds (distance) P-C4' energy: -17.960 flat angles C4'-P-C4' energy: -14.162 flat angles P-C4'-P energy: -12.674 tors. eta vs tors. theta energy: -23.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -186.520492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.520492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.520492 (E_RNA) where: Base-Base interactions energy: -114.078 where: short stacking energy: -67.076 Base-Backbone interact. energy: 2.298 local terms energy: -74.739588 where: bonds (distance) C4'-P energy: -13.949 bonds (distance) P-C4' energy: -15.033 flat angles C4'-P-C4' energy: -17.423 flat angles P-C4'-P energy: -10.861 tors. eta vs tors. theta energy: -17.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -154.969735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.969735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.969735 (E_RNA) where: Base-Base interactions energy: -88.796 where: short stacking energy: -52.676 Base-Backbone interact. energy: 1.289 local terms energy: -67.462299 where: bonds (distance) C4'-P energy: -14.760 bonds (distance) P-C4' energy: -11.219 flat angles C4'-P-C4' energy: -17.602 flat angles P-C4'-P energy: -10.444 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: 4, replica: 5 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -164.572660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.572660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.572660 (E_RNA) where: Base-Base interactions energy: -95.338 where: short stacking energy: -45.804 Base-Backbone interact. energy: -1.369 local terms energy: -67.864980 where: bonds (distance) C4'-P energy: -13.573 bonds (distance) P-C4' energy: -16.319 flat angles C4'-P-C4' energy: -13.687 flat angles P-C4'-P energy: -12.966 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: 5, replica: 3 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -99.201722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.201722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.201722 (E_RNA) where: Base-Base interactions energy: -46.717 where: short stacking energy: -26.144 Base-Backbone interact. energy: -0.564 local terms energy: -51.920728 where: bonds (distance) C4'-P energy: -12.674 bonds (distance) P-C4' energy: -14.462 flat angles C4'-P-C4' energy: -14.296 flat angles P-C4'-P energy: -11.703 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: 6, replica: 9 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -94.125132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.125132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.125132 (E_RNA) where: Base-Base interactions energy: -44.656 where: short stacking energy: -32.584 Base-Backbone interact. energy: -2.126 local terms energy: -47.343405 where: bonds (distance) C4'-P energy: -10.390 bonds (distance) P-C4' energy: -17.782 flat angles C4'-P-C4' energy: -12.030 flat angles P-C4'-P energy: -5.425 tors. eta vs tors. theta energy: -1.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -90.895307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.895307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.895307 (E_RNA) where: Base-Base interactions energy: -39.485 where: short stacking energy: -31.142 Base-Backbone interact. energy: -0.086 local terms energy: -51.324489 where: bonds (distance) C4'-P energy: -13.502 bonds (distance) P-C4' energy: -15.713 flat angles C4'-P-C4' energy: -8.025 flat angles P-C4'-P energy: -8.880 tors. eta vs tors. theta energy: -5.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -92.878885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.878885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.878885 (E_RNA) where: Base-Base interactions energy: -36.833 where: short stacking energy: -23.972 Base-Backbone interact. energy: -0.443 local terms energy: -55.602441 where: bonds (distance) C4'-P energy: -13.428 bonds (distance) P-C4' energy: -13.250 flat angles C4'-P-C4' energy: -17.224 flat angles P-C4'-P energy: -11.235 tors. eta vs tors. theta energy: -0.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -81.883162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.883162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.883162 (E_RNA) where: Base-Base interactions energy: -32.187 where: short stacking energy: -25.139 Base-Backbone interact. energy: 0.798 local terms energy: -50.494890 where: bonds (distance) C4'-P energy: -9.907 bonds (distance) P-C4' energy: -15.506 flat angles C4'-P-C4' energy: -15.746 flat angles P-C4'-P energy: -9.526 tors. eta vs tors. theta energy: 0.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -105.554100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.554100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.554100 (E_RNA) where: Base-Base interactions energy: -52.175 where: short stacking energy: -28.595 Base-Backbone interact. energy: -0.033 local terms energy: -53.345426 where: bonds (distance) C4'-P energy: -8.235 bonds (distance) P-C4' energy: -16.939 flat angles C4'-P-C4' energy: -16.648 flat angles P-C4'-P energy: -7.745 tors. eta vs tors. theta energy: -3.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -202.893072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.893072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.893072 (E_RNA) where: Base-Base interactions energy: -121.946 where: short stacking energy: -68.415 Base-Backbone interact. energy: -0.234 local terms energy: -80.713061 where: bonds (distance) C4'-P energy: -15.093 bonds (distance) P-C4' energy: -13.939 flat angles C4'-P-C4' energy: -17.750 flat angles P-C4'-P energy: -11.342 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: 2, replica: 1 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -196.489354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.489354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.489354 (E_RNA) where: Base-Base interactions energy: -127.444 where: short stacking energy: -69.287 Base-Backbone interact. energy: -0.033 local terms energy: -69.012680 where: bonds (distance) C4'-P energy: -15.329 bonds (distance) P-C4' energy: -15.268 flat angles C4'-P-C4' energy: -11.577 flat angles P-C4'-P energy: -11.444 tors. eta vs tors. theta energy: -15.395 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: 3, replica: 10 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -154.499306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.499306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.499306 (E_RNA) where: Base-Base interactions energy: -85.501 where: short stacking energy: -49.466 Base-Backbone interact. energy: 0.292 local terms energy: -69.289657 where: bonds (distance) C4'-P energy: -15.062 bonds (distance) P-C4' energy: -14.491 flat angles C4'-P-C4' energy: -17.076 flat angles P-C4'-P energy: -11.609 tors. eta vs tors. theta energy: -11.051 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: 4, replica: 5 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -144.412499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.412499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.412499 (E_RNA) where: Base-Base interactions energy: -85.975 where: short stacking energy: -38.338 Base-Backbone interact. energy: -2.016 local terms energy: -56.421665 where: bonds (distance) C4'-P energy: -10.907 bonds (distance) P-C4' energy: -12.679 flat angles C4'-P-C4' energy: -17.252 flat angles P-C4'-P energy: -9.390 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: 5, replica: 9 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -98.063861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.063861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.063861 (E_RNA) where: Base-Base interactions energy: -51.421 where: short stacking energy: -41.080 Base-Backbone interact. energy: -0.043 local terms energy: -46.599839 where: bonds (distance) C4'-P energy: -10.909 bonds (distance) P-C4' energy: -15.015 flat angles C4'-P-C4' energy: -11.268 flat angles P-C4'-P energy: -7.202 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: 6, replica: 3 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -95.555375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.555375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.555375 (E_RNA) where: Base-Base interactions energy: -35.983 where: short stacking energy: -31.599 Base-Backbone interact. energy: -0.699 local terms energy: -58.873019 where: bonds (distance) C4'-P energy: -12.430 bonds (distance) P-C4' energy: -14.818 flat angles C4'-P-C4' energy: -11.242 flat angles P-C4'-P energy: -11.502 tors. eta vs tors. theta energy: -8.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -98.657279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.657279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.657279 (E_RNA) where: Base-Base interactions energy: -41.925 where: short stacking energy: -41.925 Base-Backbone interact. energy: -0.005 local terms energy: -56.727097 where: bonds (distance) C4'-P energy: -11.623 bonds (distance) P-C4' energy: -14.303 flat angles C4'-P-C4' energy: -14.694 flat angles P-C4'-P energy: -10.335 tors. eta vs tors. theta energy: -5.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -96.309638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.309638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.309638 (E_RNA) where: Base-Base interactions energy: -39.881 where: short stacking energy: -39.881 Base-Backbone interact. energy: -0.031 local terms energy: -56.397335 where: bonds (distance) C4'-P energy: -6.675 bonds (distance) P-C4' energy: -13.661 flat angles C4'-P-C4' energy: -16.477 flat angles P-C4'-P energy: -11.578 tors. eta vs tors. theta energy: -8.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -77.209098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.209098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.209098 (E_RNA) where: Base-Base interactions energy: -27.601 where: short stacking energy: -25.844 Base-Backbone interact. energy: -0.576 local terms energy: -49.031784 where: bonds (distance) C4'-P energy: -14.716 bonds (distance) P-C4' energy: -10.352 flat angles C4'-P-C4' energy: -11.986 flat angles P-C4'-P energy: -9.325 tors. eta vs tors. theta energy: -2.652 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: 10, replica: 4 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -78.793684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.793684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.793684 (E_RNA) where: Base-Base interactions energy: -39.441 where: short stacking energy: -25.204 Base-Backbone interact. energy: -0.143 local terms energy: -39.210290 where: bonds (distance) C4'-P energy: -8.879 bonds (distance) P-C4' energy: -12.650 flat angles C4'-P-C4' energy: -9.841 flat angles P-C4'-P energy: -3.323 tors. eta vs tors. theta energy: -4.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -207.132685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.132685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.132685 (E_RNA) where: Base-Base interactions energy: -128.540 where: short stacking energy: -72.117 Base-Backbone interact. energy: -0.009 local terms energy: -78.583297 where: bonds (distance) C4'-P energy: -18.697 bonds (distance) P-C4' energy: -13.790 flat angles C4'-P-C4' energy: -17.122 flat angles P-C4'-P energy: -10.053 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: 2, replica: 1 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -192.084405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.084405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.084405 (E_RNA) where: Base-Base interactions energy: -113.627 where: short stacking energy: -58.994 Base-Backbone interact. energy: -0.001 local terms energy: -78.455695 where: bonds (distance) C4'-P energy: -16.235 bonds (distance) P-C4' energy: -16.305 flat angles C4'-P-C4' energy: -16.948 flat angles P-C4'-P energy: -11.854 tors. eta vs tors. theta energy: -17.114 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: 10 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -126.504902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.504902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.504902 (E_RNA) where: Base-Base interactions energy: -61.676 where: short stacking energy: -48.812 Base-Backbone interact. energy: -0.002 local terms energy: -64.827190 where: bonds (distance) C4'-P energy: -14.025 bonds (distance) P-C4' energy: -13.713 flat angles C4'-P-C4' energy: -15.216 flat angles P-C4'-P energy: -11.097 tors. eta vs tors. theta energy: -10.776 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: 5 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -167.338995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.338995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.338995 (E_RNA) where: Base-Base interactions energy: -100.799 where: short stacking energy: -56.202 Base-Backbone interact. energy: -0.067 local terms energy: -66.472645 where: bonds (distance) C4'-P energy: -11.129 bonds (distance) P-C4' energy: -16.572 flat angles C4'-P-C4' energy: -15.729 flat angles P-C4'-P energy: -8.457 tors. eta vs tors. theta energy: -14.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -102.139545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.139545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.139545 (E_RNA) where: Base-Base interactions energy: -39.927 where: short stacking energy: -39.927 Base-Backbone interact. energy: -0.000 local terms energy: -62.212426 where: bonds (distance) C4'-P energy: -15.928 bonds (distance) P-C4' energy: -12.806 flat angles C4'-P-C4' energy: -10.942 flat angles P-C4'-P energy: -12.222 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: 6, replica: 3 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -106.758259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.758259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.758259 (E_RNA) where: Base-Base interactions energy: -47.824 where: short stacking energy: -46.983 Base-Backbone interact. energy: -0.002 local terms energy: -58.932735 where: bonds (distance) C4'-P energy: -12.571 bonds (distance) P-C4' energy: -16.339 flat angles C4'-P-C4' energy: -13.873 flat angles P-C4'-P energy: -7.794 tors. eta vs tors. theta energy: -8.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -95.929902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.929902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.929902 (E_RNA) where: Base-Base interactions energy: -32.403 where: short stacking energy: -32.251 Base-Backbone interact. energy: -0.104 local terms energy: -63.423282 where: bonds (distance) C4'-P energy: -17.407 bonds (distance) P-C4' energy: -13.692 flat angles C4'-P-C4' energy: -14.911 flat angles P-C4'-P energy: -11.396 tors. eta vs tors. theta energy: -6.018 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: 101 Temperature: 1.250000 Total energy: -79.654260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.654260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.654260 (E_RNA) where: Base-Base interactions energy: -33.999 where: short stacking energy: -33.085 Base-Backbone interact. energy: -0.836 local terms energy: -44.819820 where: bonds (distance) C4'-P energy: -16.371 bonds (distance) P-C4' energy: -9.307 flat angles C4'-P-C4' energy: -10.645 flat angles P-C4'-P energy: -7.510 tors. eta vs tors. theta energy: -0.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -85.494583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.494583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.494583 (E_RNA) where: Base-Base interactions energy: -38.391 where: short stacking energy: -18.554 Base-Backbone interact. energy: -0.294 local terms energy: -46.809536 where: bonds (distance) C4'-P energy: -13.717 bonds (distance) P-C4' energy: -17.041 flat angles C4'-P-C4' energy: -14.873 flat angles P-C4'-P energy: -7.217 tors. eta vs tors. theta energy: 6.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -80.243131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.243131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.243131 (E_RNA) where: Base-Base interactions energy: -33.211 where: short stacking energy: -33.211 Base-Backbone interact. energy: -0.081 local terms energy: -46.951149 where: bonds (distance) C4'-P energy: -12.632 bonds (distance) P-C4' energy: -17.147 flat angles C4'-P-C4' energy: -10.806 flat angles P-C4'-P energy: -5.462 tors. eta vs tors. theta energy: -0.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -202.450309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.450309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.450309 (E_RNA) where: Base-Base interactions energy: -120.110 where: short stacking energy: -67.205 Base-Backbone interact. energy: -0.561 local terms energy: -81.778901 where: bonds (distance) C4'-P energy: -13.983 bonds (distance) P-C4' energy: -15.795 flat angles C4'-P-C4' energy: -16.850 flat angles P-C4'-P energy: -13.161 tors. eta vs tors. theta energy: -21.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -198.902528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.902528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.902528 (E_RNA) where: Base-Base interactions energy: -118.233 where: short stacking energy: -72.987 Base-Backbone interact. energy: -0.018 local terms energy: -80.651577 where: bonds (distance) C4'-P energy: -15.440 bonds (distance) P-C4' energy: -17.302 flat angles C4'-P-C4' energy: -16.170 flat angles P-C4'-P energy: -12.591 tors. eta vs tors. theta energy: -19.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -168.884362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.884362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.884362 (E_RNA) where: Base-Base interactions energy: -104.864 where: short stacking energy: -57.141 Base-Backbone interact. energy: -0.264 local terms energy: -63.756553 where: bonds (distance) C4'-P energy: -13.975 bonds (distance) P-C4' energy: -15.385 flat angles C4'-P-C4' energy: -12.560 flat angles P-C4'-P energy: -7.509 tors. eta vs tors. theta energy: -14.328 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: 10 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -110.940728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.940728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.940728 (E_RNA) where: Base-Base interactions energy: -59.304 where: short stacking energy: -37.396 Base-Backbone interact. energy: -1.554 local terms energy: -50.082745 where: bonds (distance) C4'-P energy: -5.769 bonds (distance) P-C4' energy: -15.558 flat angles C4'-P-C4' energy: -15.396 flat angles P-C4'-P energy: -5.589 tors. eta vs tors. theta energy: -7.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -118.631595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.631595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.631595 (E_RNA) where: Base-Base interactions energy: -52.480 where: short stacking energy: -36.659 Base-Backbone interact. energy: -0.208 local terms energy: -65.944375 where: bonds (distance) C4'-P energy: -13.359 bonds (distance) P-C4' energy: -16.197 flat angles C4'-P-C4' energy: -15.446 flat angles P-C4'-P energy: -10.786 tors. eta vs tors. theta energy: -10.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -92.600488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.600488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.600488 (E_RNA) where: Base-Base interactions energy: -29.651 where: short stacking energy: -29.517 Base-Backbone interact. energy: -0.063 local terms energy: -62.886787 where: bonds (distance) C4'-P energy: -15.924 bonds (distance) P-C4' energy: -14.669 flat angles C4'-P-C4' energy: -18.861 flat angles P-C4'-P energy: -10.504 tors. eta vs tors. theta energy: -2.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -88.633691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.633691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.633691 (E_RNA) where: Base-Base interactions energy: -40.033 where: short stacking energy: -26.061 Base-Backbone interact. energy: -0.204 local terms energy: -48.397361 where: bonds (distance) C4'-P energy: -15.490 bonds (distance) P-C4' energy: -15.034 flat angles C4'-P-C4' energy: -10.344 flat angles P-C4'-P energy: -6.140 tors. eta vs tors. theta energy: -1.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -92.290234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.290234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.290234 (E_RNA) where: Base-Base interactions energy: -39.072 where: short stacking energy: -39.072 Base-Backbone interact. energy: -0.005 local terms energy: -53.213551 where: bonds (distance) C4'-P energy: -12.012 bonds (distance) P-C4' energy: -13.950 flat angles C4'-P-C4' energy: -9.781 flat angles P-C4'-P energy: -4.945 tors. eta vs tors. theta energy: -12.526 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: 4 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -88.262177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.262177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.262177 (E_RNA) where: Base-Base interactions energy: -38.331 where: short stacking energy: -25.148 Base-Backbone interact. energy: -0.056 local terms energy: -49.875421 where: bonds (distance) C4'-P energy: -10.598 bonds (distance) P-C4' energy: -15.962 flat angles C4'-P-C4' energy: -13.188 flat angles P-C4'-P energy: -7.505 tors. eta vs tors. theta energy: -2.623 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: 6 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -89.853505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.853505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.853505 (E_RNA) where: Base-Base interactions energy: -33.099 where: short stacking energy: -25.422 Base-Backbone interact. energy: -0.176 local terms energy: -56.578024 where: bonds (distance) C4'-P energy: -14.798 bonds (distance) P-C4' energy: -14.540 flat angles C4'-P-C4' energy: -13.888 flat angles P-C4'-P energy: -8.640 tors. eta vs tors. theta energy: -4.713 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: 1 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -204.539103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.539103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.539103 (E_RNA) where: Base-Base interactions energy: -117.301 where: short stacking energy: -68.933 Base-Backbone interact. energy: -0.008 local terms energy: -87.230380 where: bonds (distance) C4'-P energy: -18.031 bonds (distance) P-C4' energy: -15.670 flat angles C4'-P-C4' energy: -17.583 flat angles P-C4'-P energy: -12.743 tors. eta vs tors. theta energy: -23.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -205.091708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.091708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.091708 (E_RNA) where: Base-Base interactions energy: -133.018 where: short stacking energy: -63.210 Base-Backbone interact. energy: -0.087 local terms energy: -71.987585 where: bonds (distance) C4'-P energy: -15.631 bonds (distance) P-C4' energy: -17.164 flat angles C4'-P-C4' energy: -14.789 flat angles P-C4'-P energy: -7.635 tors. eta vs tors. theta energy: -16.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -171.732435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.732435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.732435 (E_RNA) where: Base-Base interactions energy: -110.389 where: short stacking energy: -56.079 Base-Backbone interact. energy: -0.152 local terms energy: -61.192050 where: bonds (distance) C4'-P energy: -7.301 bonds (distance) P-C4' energy: -14.329 flat angles C4'-P-C4' energy: -15.233 flat angles P-C4'-P energy: -13.345 tors. eta vs tors. theta energy: -10.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -132.847736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.847736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.847736 (E_RNA) where: Base-Base interactions energy: -74.994 where: short stacking energy: -47.256 Base-Backbone interact. energy: -1.955 local terms energy: -55.898324 where: bonds (distance) C4'-P energy: -8.444 bonds (distance) P-C4' energy: -16.226 flat angles C4'-P-C4' energy: -9.493 flat angles P-C4'-P energy: -11.283 tors. eta vs tors. theta energy: -10.452 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: 103 Temperature: 1.100000 Total energy: -100.811974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.811974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.811974 (E_RNA) where: Base-Base interactions energy: -41.030 where: short stacking energy: -40.462 Base-Backbone interact. energy: -1.009 local terms energy: -58.773120 where: bonds (distance) C4'-P energy: -9.839 bonds (distance) P-C4' energy: -15.875 flat angles C4'-P-C4' energy: -12.486 flat angles P-C4'-P energy: -12.222 tors. eta vs tors. theta energy: -8.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -106.605036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.605036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.605036 (E_RNA) where: Base-Base interactions energy: -54.841 where: short stacking energy: -39.378 Base-Backbone interact. energy: -0.097 local terms energy: -51.666461 where: bonds (distance) C4'-P energy: -11.307 bonds (distance) P-C4' energy: -9.612 flat angles C4'-P-C4' energy: -16.488 flat angles P-C4'-P energy: -9.242 tors. eta vs tors. theta energy: -5.017 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: 3 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -86.685201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.685201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.685201 (E_RNA) where: Base-Base interactions energy: -32.299 where: short stacking energy: -28.985 Base-Backbone interact. energy: -0.253 local terms energy: -54.133169 where: bonds (distance) C4'-P energy: -16.082 bonds (distance) P-C4' energy: -13.259 flat angles C4'-P-C4' energy: -13.227 flat angles P-C4'-P energy: -8.663 tors. eta vs tors. theta energy: -2.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -83.280402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.280402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.280402 (E_RNA) where: Base-Base interactions energy: -32.667 where: short stacking energy: -27.088 Base-Backbone interact. energy: -0.365 local terms energy: -50.248297 where: bonds (distance) C4'-P energy: -15.580 bonds (distance) P-C4' energy: -16.350 flat angles C4'-P-C4' energy: -7.901 flat angles P-C4'-P energy: -6.954 tors. eta vs tors. theta energy: -3.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -75.287106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.287106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.287106 (E_RNA) where: Base-Base interactions energy: -30.301 where: short stacking energy: -28.773 Base-Backbone interact. energy: -0.046 local terms energy: -44.940560 where: bonds (distance) C4'-P energy: -11.422 bonds (distance) P-C4' energy: -11.341 flat angles C4'-P-C4' energy: -15.369 flat angles P-C4'-P energy: -6.328 tors. eta vs tors. theta energy: -0.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -92.826415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.826415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.826415 (E_RNA) where: Base-Base interactions energy: -48.086 where: short stacking energy: -20.780 Base-Backbone interact. energy: -0.961 local terms energy: -43.779606 where: bonds (distance) C4'-P energy: -10.410 bonds (distance) P-C4' energy: -11.265 flat angles C4'-P-C4' energy: -11.508 flat angles P-C4'-P energy: -7.764 tors. eta vs tors. theta energy: -2.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -199.470094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.470094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.470094 (E_RNA) where: Base-Base interactions energy: -121.937 where: short stacking energy: -69.406 Base-Backbone interact. energy: -0.271 local terms energy: -77.261659 where: bonds (distance) C4'-P energy: -13.171 bonds (distance) P-C4' energy: -16.429 flat angles C4'-P-C4' energy: -15.715 flat angles P-C4'-P energy: -11.326 tors. eta vs tors. theta energy: -20.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -195.614648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.614648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.614648 (E_RNA) where: Base-Base interactions energy: -120.962 where: short stacking energy: -64.379 Base-Backbone interact. energy: -0.078 local terms energy: -74.574481 where: bonds (distance) C4'-P energy: -10.861 bonds (distance) P-C4' energy: -16.045 flat angles C4'-P-C4' energy: -15.047 flat angles P-C4'-P energy: -13.323 tors. eta vs tors. theta energy: -19.298 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: 5 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -182.164552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.164552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.164552 (E_RNA) where: Base-Base interactions energy: -116.638 where: short stacking energy: -56.292 Base-Backbone interact. energy: -0.108 local terms energy: -65.418531 where: bonds (distance) C4'-P energy: -14.086 bonds (distance) P-C4' energy: -15.322 flat angles C4'-P-C4' energy: -15.712 flat angles P-C4'-P energy: -7.992 tors. eta vs tors. theta energy: -12.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -118.984711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.984711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.984711 (E_RNA) where: Base-Base interactions energy: -63.174 where: short stacking energy: -41.812 Base-Backbone interact. energy: -0.720 local terms energy: -55.089863 where: bonds (distance) C4'-P energy: -12.703 bonds (distance) P-C4' energy: -15.591 flat angles C4'-P-C4' energy: -14.259 flat angles P-C4'-P energy: -7.230 tors. eta vs tors. theta energy: -5.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -111.691696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.691696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.691696 (E_RNA) where: Base-Base interactions energy: -50.320 where: short stacking energy: -44.887 Base-Backbone interact. energy: -0.153 local terms energy: -61.218152 where: bonds (distance) C4'-P energy: -14.189 bonds (distance) P-C4' energy: -14.375 flat angles C4'-P-C4' energy: -16.136 flat angles P-C4'-P energy: -4.668 tors. eta vs tors. theta energy: -11.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -90.390777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.390777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.390777 (E_RNA) where: Base-Base interactions energy: -38.687 where: short stacking energy: -32.974 Base-Backbone interact. energy: -0.865 local terms energy: -50.837995 where: bonds (distance) C4'-P energy: -10.713 bonds (distance) P-C4' energy: -11.623 flat angles C4'-P-C4' energy: -10.044 flat angles P-C4'-P energy: -10.996 tors. eta vs tors. theta energy: -7.462 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: 104 Temperature: 1.200000 Total energy: -97.830721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.830721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.830721 (E_RNA) where: Base-Base interactions energy: -47.442 where: short stacking energy: -39.796 Base-Backbone interact. energy: -0.186 local terms energy: -50.202895 where: bonds (distance) C4'-P energy: -11.422 bonds (distance) P-C4' energy: -17.815 flat angles C4'-P-C4' energy: -12.382 flat angles P-C4'-P energy: -4.593 tors. eta vs tors. theta energy: -3.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -79.928729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.928729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.928729 (E_RNA) where: Base-Base interactions energy: -24.948 where: short stacking energy: -20.521 Base-Backbone interact. energy: -0.292 local terms energy: -54.688473 where: bonds (distance) C4'-P energy: -15.977 bonds (distance) P-C4' energy: -15.156 flat angles C4'-P-C4' energy: -11.824 flat angles P-C4'-P energy: -8.711 tors. eta vs tors. theta energy: -3.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -75.545074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.545074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.545074 (E_RNA) where: Base-Base interactions energy: -24.876 where: short stacking energy: -14.714 Base-Backbone interact. energy: -0.272 local terms energy: -50.396736 where: bonds (distance) C4'-P energy: -16.819 bonds (distance) P-C4' energy: -14.627 flat angles C4'-P-C4' energy: -14.078 flat angles P-C4'-P energy: -11.254 tors. eta vs tors. theta energy: 6.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -75.287776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.287776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.287776 (E_RNA) where: Base-Base interactions energy: -32.318 where: short stacking energy: -32.318 Base-Backbone interact. energy: -0.202 local terms energy: -42.767460 where: bonds (distance) C4'-P energy: -15.556 bonds (distance) P-C4' energy: -9.676 flat angles C4'-P-C4' energy: -15.866 flat angles P-C4'-P energy: -5.725 tors. eta vs tors. theta energy: 4.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -199.765242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.765242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.765242 (E_RNA) where: Base-Base interactions energy: -119.091 where: short stacking energy: -72.084 Base-Backbone interact. energy: -0.064 local terms energy: -80.610251 where: bonds (distance) C4'-P energy: -16.649 bonds (distance) P-C4' energy: -15.071 flat angles C4'-P-C4' energy: -16.882 flat angles P-C4'-P energy: -11.048 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: 2, replica: 5 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -189.578920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.578920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.578920 (E_RNA) where: Base-Base interactions energy: -117.533 where: short stacking energy: -50.013 Base-Backbone interact. energy: -0.219 local terms energy: -71.826902 where: bonds (distance) C4'-P energy: -16.624 bonds (distance) P-C4' energy: -17.601 flat angles C4'-P-C4' energy: -13.200 flat angles P-C4'-P energy: -9.506 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: 3, replica: 2 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -183.249275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.249275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.249275 (E_RNA) where: Base-Base interactions energy: -109.568 where: short stacking energy: -61.972 Base-Backbone interact. energy: -0.004 local terms energy: -73.677454 where: bonds (distance) C4'-P energy: -16.442 bonds (distance) P-C4' energy: -12.991 flat angles C4'-P-C4' energy: -14.302 flat angles P-C4'-P energy: -11.084 tors. eta vs tors. theta energy: -18.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -103.588347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.588347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.588347 (E_RNA) where: Base-Base interactions energy: -39.858 where: short stacking energy: -30.886 Base-Backbone interact. energy: -0.100 local terms energy: -63.630401 where: bonds (distance) C4'-P energy: -12.479 bonds (distance) P-C4' energy: -17.470 flat angles C4'-P-C4' energy: -16.536 flat angles P-C4'-P energy: -13.087 tors. eta vs tors. theta energy: -4.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -97.801394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.801394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.801394 (E_RNA) where: Base-Base interactions energy: -35.449 where: short stacking energy: -34.450 Base-Backbone interact. energy: 0.324 local terms energy: -62.676156 where: bonds (distance) C4'-P energy: -15.801 bonds (distance) P-C4' energy: -15.902 flat angles C4'-P-C4' energy: -13.167 flat angles P-C4'-P energy: -9.539 tors. eta vs tors. theta energy: -8.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -102.909113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.909113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.909113 (E_RNA) where: Base-Base interactions energy: -41.889 where: short stacking energy: -39.789 Base-Backbone interact. energy: -0.214 local terms energy: -60.807048 where: bonds (distance) C4'-P energy: -15.970 bonds (distance) P-C4' energy: -16.241 flat angles C4'-P-C4' energy: -16.471 flat angles P-C4'-P energy: -6.415 tors. eta vs tors. theta energy: -5.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -103.006673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.006673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.006673 (E_RNA) where: Base-Base interactions energy: -53.030 where: short stacking energy: -43.981 Base-Backbone interact. energy: 0.066 local terms energy: -50.042853 where: bonds (distance) C4'-P energy: -8.526 bonds (distance) P-C4' energy: -15.509 flat angles C4'-P-C4' energy: -12.871 flat angles P-C4'-P energy: -6.267 tors. eta vs tors. theta energy: -6.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -85.345984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.345984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.345984 (E_RNA) where: Base-Base interactions energy: -38.298 where: short stacking energy: -37.603 Base-Backbone interact. energy: -0.122 local terms energy: -46.925802 where: bonds (distance) C4'-P energy: -11.113 bonds (distance) P-C4' energy: -14.181 flat angles C4'-P-C4' energy: -10.812 flat angles P-C4'-P energy: -9.594 tors. eta vs tors. theta energy: -1.225 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: 6 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -84.496585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.496585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.496585 (E_RNA) where: Base-Base interactions energy: -29.669 where: short stacking energy: -27.432 Base-Backbone interact. energy: -0.115 local terms energy: -54.712493 where: bonds (distance) C4'-P energy: -14.711 bonds (distance) P-C4' energy: -14.786 flat angles C4'-P-C4' energy: -14.300 flat angles P-C4'-P energy: -10.568 tors. eta vs tors. theta energy: -0.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -79.330831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.330831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.330831 (E_RNA) where: Base-Base interactions energy: -40.618 where: short stacking energy: -22.848 Base-Backbone interact. energy: -0.573 local terms energy: -38.139194 where: bonds (distance) C4'-P energy: -10.766 bonds (distance) P-C4' energy: -14.421 flat angles C4'-P-C4' energy: -5.307 flat angles P-C4'-P energy: -8.233 tors. eta vs tors. theta energy: 0.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -189.965019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.965019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.965019 (E_RNA) where: Base-Base interactions energy: -117.669 where: short stacking energy: -63.393 Base-Backbone interact. energy: -0.377 local terms energy: -71.919530 where: bonds (distance) C4'-P energy: -14.586 bonds (distance) P-C4' energy: -14.673 flat angles C4'-P-C4' energy: -12.567 flat angles P-C4'-P energy: -10.383 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: 1 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -182.285805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.285805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.285805 (E_RNA) where: Base-Base interactions energy: -108.117 where: short stacking energy: -58.957 Base-Backbone interact. energy: -0.881 local terms energy: -73.288134 where: bonds (distance) C4'-P energy: -15.826 bonds (distance) P-C4' energy: -15.995 flat angles C4'-P-C4' energy: -15.441 flat angles P-C4'-P energy: -11.803 tors. eta vs tors. theta energy: -14.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -187.171108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.171108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.171108 (E_RNA) where: Base-Base interactions energy: -110.368 where: short stacking energy: -66.703 Base-Backbone interact. energy: -0.001 local terms energy: -76.802322 where: bonds (distance) C4'-P energy: -13.552 bonds (distance) P-C4' energy: -16.404 flat angles C4'-P-C4' energy: -16.085 flat angles P-C4'-P energy: -8.863 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: 4, replica: 10 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -110.850090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.850090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.850090 (E_RNA) where: Base-Base interactions energy: -49.233 where: short stacking energy: -46.763 Base-Backbone interact. energy: -0.003 local terms energy: -61.614177 where: bonds (distance) C4'-P energy: -15.292 bonds (distance) P-C4' energy: -15.289 flat angles C4'-P-C4' energy: -16.778 flat angles P-C4'-P energy: -5.652 tors. eta vs tors. theta energy: -8.602 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: 3 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -108.012517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.012517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.012517 (E_RNA) where: Base-Base interactions energy: -50.729 where: short stacking energy: -30.491 Base-Backbone interact. energy: -0.517 local terms energy: -56.766704 where: bonds (distance) C4'-P energy: -9.239 bonds (distance) P-C4' energy: -12.726 flat angles C4'-P-C4' energy: -15.219 flat angles P-C4'-P energy: -12.308 tors. eta vs tors. theta energy: -7.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -99.275625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.275625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.275625 (E_RNA) where: Base-Base interactions energy: -52.918 where: short stacking energy: -28.117 Base-Backbone interact. energy: -0.330 local terms energy: -46.028187 where: bonds (distance) C4'-P energy: -16.938 bonds (distance) P-C4' energy: -14.920 flat angles C4'-P-C4' energy: -13.131 flat angles P-C4'-P energy: -0.122 tors. eta vs tors. theta energy: -0.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -93.850385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.850385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.850385 (E_RNA) where: Base-Base interactions energy: -34.961 where: short stacking energy: -30.586 Base-Backbone interact. energy: -0.102 local terms energy: -58.787453 where: bonds (distance) C4'-P energy: -12.797 bonds (distance) P-C4' energy: -18.444 flat angles C4'-P-C4' energy: -16.722 flat angles P-C4'-P energy: -5.601 tors. eta vs tors. theta energy: -5.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -95.552406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.552406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.552406 (E_RNA) where: Base-Base interactions energy: -45.976 where: short stacking energy: -31.365 Base-Backbone interact. energy: 2.645 local terms energy: -52.220928 where: bonds (distance) C4'-P energy: -16.703 bonds (distance) P-C4' energy: -14.377 flat angles C4'-P-C4' energy: -10.943 flat angles P-C4'-P energy: -5.821 tors. eta vs tors. theta energy: -4.376 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: 9, replica: 8 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -96.213861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.213861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.213861 (E_RNA) where: Base-Base interactions energy: -41.879 where: short stacking energy: -29.537 Base-Backbone interact. energy: -0.251 local terms energy: -54.083654 where: bonds (distance) C4'-P energy: -14.600 bonds (distance) P-C4' energy: -15.767 flat angles C4'-P-C4' energy: -14.353 flat angles P-C4'-P energy: -8.736 tors. eta vs tors. theta energy: -0.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -77.429662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.429662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.429662 (E_RNA) where: Base-Base interactions energy: -24.821 where: short stacking energy: -22.920 Base-Backbone interact. energy: -1.105 local terms energy: -51.504372 where: bonds (distance) C4'-P energy: -8.964 bonds (distance) P-C4' energy: -12.060 flat angles C4'-P-C4' energy: -16.360 flat angles P-C4'-P energy: -10.514 tors. eta vs tors. theta energy: -3.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -182.570760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.570760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.570760 (E_RNA) where: Base-Base interactions energy: -106.422 where: short stacking energy: -57.996 Base-Backbone interact. energy: -0.130 local terms energy: -76.018963 where: bonds (distance) C4'-P energy: -16.154 bonds (distance) P-C4' energy: -17.241 flat angles C4'-P-C4' energy: -16.406 flat angles P-C4'-P energy: -9.628 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: 107 Temperature: 0.950000 Total energy: -194.343000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.343000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.343000 (E_RNA) where: Base-Base interactions energy: -115.338 where: short stacking energy: -69.272 Base-Backbone interact. energy: -0.080 local terms energy: -78.925868 where: bonds (distance) C4'-P energy: -15.188 bonds (distance) P-C4' energy: -15.469 flat angles C4'-P-C4' energy: -16.232 flat angles P-C4'-P energy: -11.417 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: 3, replica: 1 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -160.292912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.292912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.292912 (E_RNA) where: Base-Base interactions energy: -88.764 where: short stacking energy: -44.294 Base-Backbone interact. energy: -1.767 local terms energy: -69.762044 where: bonds (distance) C4'-P energy: -15.302 bonds (distance) P-C4' energy: -14.275 flat angles C4'-P-C4' energy: -13.886 flat angles P-C4'-P energy: -13.459 tors. eta vs tors. theta energy: -12.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -137.750985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.750985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.750985 (E_RNA) where: Base-Base interactions energy: -72.294 where: short stacking energy: -42.008 Base-Backbone interact. energy: -0.162 local terms energy: -65.294965 where: bonds (distance) C4'-P energy: -17.588 bonds (distance) P-C4' energy: -12.824 flat angles C4'-P-C4' energy: -15.293 flat angles P-C4'-P energy: -9.353 tors. eta vs tors. theta energy: -10.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -143.990922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.990922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.990922 (E_RNA) where: Base-Base interactions energy: -90.432 where: short stacking energy: -45.998 Base-Backbone interact. energy: -0.061 local terms energy: -53.498128 where: bonds (distance) C4'-P energy: -15.499 bonds (distance) P-C4' energy: -11.654 flat angles C4'-P-C4' energy: -11.558 flat angles P-C4'-P energy: -6.629 tors. eta vs tors. theta energy: -8.159 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: 9 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -109.859709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.859709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.859709 (E_RNA) where: Base-Base interactions energy: -53.276 where: short stacking energy: -51.680 Base-Backbone interact. energy: -0.010 local terms energy: -56.573522 where: bonds (distance) C4'-P energy: -9.855 bonds (distance) P-C4' energy: -12.550 flat angles C4'-P-C4' energy: -13.687 flat angles P-C4'-P energy: -9.962 tors. eta vs tors. theta energy: -10.520 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: 7, replica: 7 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -90.908296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.908296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.908296 (E_RNA) where: Base-Base interactions energy: -35.418 where: short stacking energy: -32.481 Base-Backbone interact. energy: -0.210 local terms energy: -55.279727 where: bonds (distance) C4'-P energy: -11.772 bonds (distance) P-C4' energy: -12.210 flat angles C4'-P-C4' energy: -14.316 flat angles P-C4'-P energy: -7.062 tors. eta vs tors. theta energy: -9.920 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: 4 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -78.061409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.061409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.061409 (E_RNA) where: Base-Base interactions energy: -34.102 where: short stacking energy: -19.797 Base-Backbone interact. energy: -0.139 local terms energy: -43.820927 where: bonds (distance) C4'-P energy: -11.962 bonds (distance) P-C4' energy: -13.486 flat angles C4'-P-C4' energy: -13.367 flat angles P-C4'-P energy: -2.856 tors. eta vs tors. theta energy: -2.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -95.238896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.238896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.238896 (E_RNA) where: Base-Base interactions energy: -43.195 where: short stacking energy: -25.983 Base-Backbone interact. energy: -0.480 local terms energy: -51.563836 where: bonds (distance) C4'-P energy: -14.380 bonds (distance) P-C4' energy: -13.780 flat angles C4'-P-C4' energy: -12.167 flat angles P-C4'-P energy: -6.146 tors. eta vs tors. theta energy: -5.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -70.380616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -70.380616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -70.380616 (E_RNA) where: Base-Base interactions energy: -31.928 where: short stacking energy: -26.663 Base-Backbone interact. energy: -0.256 local terms energy: -38.197212 where: bonds (distance) C4'-P energy: -14.773 bonds (distance) P-C4' energy: -9.233 flat angles C4'-P-C4' energy: -9.310 flat angles P-C4'-P energy: -7.106 tors. eta vs tors. theta energy: 2.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -194.735174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.735174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.735174 (E_RNA) where: Base-Base interactions energy: -116.191 where: short stacking energy: -72.131 Base-Backbone interact. energy: 0.248 local terms energy: -78.791806 where: bonds (distance) C4'-P energy: -14.777 bonds (distance) P-C4' energy: -16.082 flat angles C4'-P-C4' energy: -18.402 flat angles P-C4'-P energy: -11.164 tors. eta vs tors. theta energy: -18.366 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: 108 Temperature: 0.950000 Total energy: -182.636748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.636748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.636748 (E_RNA) where: Base-Base interactions energy: -106.347 where: short stacking energy: -65.994 Base-Backbone interact. energy: -0.042 local terms energy: -76.247874 where: bonds (distance) C4'-P energy: -12.029 bonds (distance) P-C4' energy: -14.076 flat angles C4'-P-C4' energy: -18.025 flat angles P-C4'-P energy: -11.650 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: 3, replica: 3 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -148.354838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.354838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.354838 (E_RNA) where: Base-Base interactions energy: -84.488 where: short stacking energy: -50.183 Base-Backbone interact. energy: -0.961 local terms energy: -62.906415 where: bonds (distance) C4'-P energy: -14.359 bonds (distance) P-C4' energy: -16.191 flat angles C4'-P-C4' energy: -13.435 flat angles P-C4'-P energy: -11.428 tors. eta vs tors. theta energy: -7.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -99.402891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.402891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.402891 (E_RNA) where: Base-Base interactions energy: -41.036 where: short stacking energy: -40.226 Base-Backbone interact. energy: -0.097 local terms energy: -58.270293 where: bonds (distance) C4'-P energy: -14.683 bonds (distance) P-C4' energy: -17.394 flat angles C4'-P-C4' energy: -8.446 flat angles P-C4'-P energy: -7.038 tors. eta vs tors. theta energy: -10.710 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: 10 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -139.308253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.308253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.308253 (E_RNA) where: Base-Base interactions energy: -84.320 where: short stacking energy: -46.681 Base-Backbone interact. energy: -0.755 local terms energy: -54.232956 where: bonds (distance) C4'-P energy: -10.624 bonds (distance) P-C4' energy: -17.746 flat angles C4'-P-C4' energy: -9.537 flat angles P-C4'-P energy: -7.519 tors. eta vs tors. theta energy: -8.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -99.397846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.397846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.397846 (E_RNA) where: Base-Base interactions energy: -44.702 where: short stacking energy: -27.149 Base-Backbone interact. energy: -0.149 local terms energy: -54.547677 where: bonds (distance) C4'-P energy: -16.710 bonds (distance) P-C4' energy: -16.918 flat angles C4'-P-C4' energy: -12.133 flat angles P-C4'-P energy: -8.429 tors. eta vs tors. theta energy: -0.358 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: 7, replica: 4 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -91.563130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.563130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.563130 (E_RNA) where: Base-Base interactions energy: -39.842 where: short stacking energy: -35.024 Base-Backbone interact. energy: -0.239 local terms energy: -51.482023 where: bonds (distance) C4'-P energy: -9.736 bonds (distance) P-C4' energy: -15.945 flat angles C4'-P-C4' energy: -12.322 flat angles P-C4'-P energy: -8.497 tors. eta vs tors. theta energy: -4.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -90.224669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.224669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.224669 (E_RNA) where: Base-Base interactions energy: -46.830 where: short stacking energy: -30.420 Base-Backbone interact. energy: -0.433 local terms energy: -42.961186 where: bonds (distance) C4'-P energy: -11.818 bonds (distance) P-C4' energy: -14.881 flat angles C4'-P-C4' energy: -8.797 flat angles P-C4'-P energy: -5.641 tors. eta vs tors. theta energy: -1.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -84.071702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.071702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.071702 (E_RNA) where: Base-Base interactions energy: -23.240 where: short stacking energy: -22.046 Base-Backbone interact. energy: -0.359 local terms energy: -60.472895 where: bonds (distance) C4'-P energy: -14.066 bonds (distance) P-C4' energy: -14.405 flat angles C4'-P-C4' energy: -13.868 flat angles P-C4'-P energy: -13.056 tors. eta vs tors. theta energy: -5.077 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: 10, replica: 8 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -67.135608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -67.135608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -67.135608 (E_RNA) where: Base-Base interactions energy: -31.225 where: short stacking energy: -21.379 Base-Backbone interact. energy: -0.329 local terms energy: -35.581983 where: bonds (distance) C4'-P energy: -11.639 bonds (distance) P-C4' energy: -15.423 flat angles C4'-P-C4' energy: -7.091 flat angles P-C4'-P energy: -4.417 tors. eta vs tors. theta energy: 2.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -195.193876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.193876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.193876 (E_RNA) where: Base-Base interactions energy: -118.891 where: short stacking energy: -70.951 Base-Backbone interact. energy: -0.061 local terms energy: -76.241455 where: bonds (distance) C4'-P energy: -14.584 bonds (distance) P-C4' energy: -17.541 flat angles C4'-P-C4' energy: -17.634 flat angles P-C4'-P energy: -8.087 tors. eta vs tors. theta energy: -18.396 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: 109 Temperature: 0.950000 Total energy: -177.214193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.214193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.214193 (E_RNA) where: Base-Base interactions energy: -109.476 where: short stacking energy: -50.472 Base-Backbone interact. energy: -0.185 local terms energy: -67.553038 where: bonds (distance) C4'-P energy: -15.353 bonds (distance) P-C4' energy: -17.160 flat angles C4'-P-C4' energy: -13.185 flat angles P-C4'-P energy: -8.889 tors. eta vs tors. theta energy: -12.967 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: 3, replica: 3 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -151.029791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.029791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.029791 (E_RNA) where: Base-Base interactions energy: -86.431 where: short stacking energy: -42.285 Base-Backbone interact. energy: -0.540 local terms energy: -64.058474 where: bonds (distance) C4'-P energy: -17.294 bonds (distance) P-C4' energy: -11.545 flat angles C4'-P-C4' energy: -14.776 flat angles P-C4'-P energy: -11.228 tors. eta vs tors. theta energy: -9.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -124.085569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.085569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.085569 (E_RNA) where: Base-Base interactions energy: -64.860 where: short stacking energy: -36.954 Base-Backbone interact. energy: -0.068 local terms energy: -59.157325 where: bonds (distance) C4'-P energy: -15.782 bonds (distance) P-C4' energy: -16.460 flat angles C4'-P-C4' energy: -7.276 flat angles P-C4'-P energy: -11.259 tors. eta vs tors. theta energy: -8.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -97.687114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.687114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.687114 (E_RNA) where: Base-Base interactions energy: -46.027 where: short stacking energy: -45.765 Base-Backbone interact. energy: -0.259 local terms energy: -51.401131 where: bonds (distance) C4'-P energy: -12.980 bonds (distance) P-C4' energy: -14.433 flat angles C4'-P-C4' energy: -12.626 flat angles P-C4'-P energy: -3.122 tors. eta vs tors. theta energy: -8.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -83.256634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.256634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.256634 (E_RNA) where: Base-Base interactions energy: -34.736 where: short stacking energy: -33.180 Base-Backbone interact. energy: 1.961 local terms energy: -50.481792 where: bonds (distance) C4'-P energy: -17.167 bonds (distance) P-C4' energy: -11.067 flat angles C4'-P-C4' energy: -9.425 flat angles P-C4'-P energy: -10.861 tors. eta vs tors. theta energy: -1.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -88.317265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.317265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.317265 (E_RNA) where: Base-Base interactions energy: -32.447 where: short stacking energy: -32.447 Base-Backbone interact. energy: -0.093 local terms energy: -55.777056 where: bonds (distance) C4'-P energy: -13.917 bonds (distance) P-C4' energy: -10.125 flat angles C4'-P-C4' energy: -16.624 flat angles P-C4'-P energy: -11.300 tors. eta vs tors. theta energy: -3.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -75.692968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.692968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.692968 (E_RNA) where: Base-Base interactions energy: -18.906 where: short stacking energy: -18.906 Base-Backbone interact. energy: 1.307 local terms energy: -58.094498 where: bonds (distance) C4'-P energy: -13.207 bonds (distance) P-C4' energy: -17.556 flat angles C4'-P-C4' energy: -15.237 flat angles P-C4'-P energy: -11.523 tors. eta vs tors. theta energy: -0.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -90.129899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.129899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.129899 (E_RNA) where: Base-Base interactions energy: -35.793 where: short stacking energy: -24.890 Base-Backbone interact. energy: -0.110 local terms energy: -54.227607 where: bonds (distance) C4'-P energy: -16.065 bonds (distance) P-C4' energy: -16.065 flat angles C4'-P-C4' energy: -8.862 flat angles P-C4'-P energy: -7.470 tors. eta vs tors. theta energy: -5.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -74.832635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.832635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.832635 (E_RNA) where: Base-Base interactions energy: -40.801 where: short stacking energy: -21.424 Base-Backbone interact. energy: -0.129 local terms energy: -33.902597 where: bonds (distance) C4'-P energy: -16.529 bonds (distance) P-C4' energy: -7.822 flat angles C4'-P-C4' energy: -7.597 flat angles P-C4'-P energy: -4.647 tors. eta vs tors. theta energy: 2.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -190.186156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.186156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.186156 (E_RNA) where: Base-Base interactions energy: -120.970 where: short stacking energy: -71.740 Base-Backbone interact. energy: -0.016 local terms energy: -69.200577 where: bonds (distance) C4'-P energy: -8.434 bonds (distance) P-C4' energy: -14.407 flat angles C4'-P-C4' energy: -17.641 flat angles P-C4'-P energy: -8.391 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: 2, replica: 5 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -189.482835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.482835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.482835 (E_RNA) where: Base-Base interactions energy: -121.040 where: short stacking energy: -50.231 Base-Backbone interact. energy: -0.447 local terms energy: -67.996073 where: bonds (distance) C4'-P energy: -16.189 bonds (distance) P-C4' energy: -14.300 flat angles C4'-P-C4' energy: -12.558 flat angles P-C4'-P energy: -11.867 tors. eta vs tors. theta energy: -13.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -151.030726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.030726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.030726 (E_RNA) where: Base-Base interactions energy: -85.790 where: short stacking energy: -52.917 Base-Backbone interact. energy: -0.860 local terms energy: -64.380007 where: bonds (distance) C4'-P energy: -13.809 bonds (distance) P-C4' energy: -16.688 flat angles C4'-P-C4' energy: -13.310 flat angles P-C4'-P energy: -13.040 tors. eta vs tors. theta energy: -7.533 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: 4, replica: 10 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -131.533806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.533806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.533806 (E_RNA) where: Base-Base interactions energy: -74.028 where: short stacking energy: -40.655 Base-Backbone interact. energy: -0.087 local terms energy: -57.419757 where: bonds (distance) C4'-P energy: -12.217 bonds (distance) P-C4' energy: -15.158 flat angles C4'-P-C4' energy: -12.109 flat angles P-C4'-P energy: -10.063 tors. eta vs tors. theta energy: -7.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -112.578491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.578491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.578491 (E_RNA) where: Base-Base interactions energy: -52.308 where: short stacking energy: -50.716 Base-Backbone interact. energy: -0.218 local terms energy: -60.052444 where: bonds (distance) C4'-P energy: -10.915 bonds (distance) P-C4' energy: -17.982 flat angles C4'-P-C4' energy: -13.741 flat angles P-C4'-P energy: -8.237 tors. eta vs tors. theta energy: -9.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -88.823234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.823234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.823234 (E_RNA) where: Base-Base interactions energy: -40.551 where: short stacking energy: -18.885 Base-Backbone interact. energy: -0.850 local terms energy: -47.422296 where: bonds (distance) C4'-P energy: -13.610 bonds (distance) P-C4' energy: -14.749 flat angles C4'-P-C4' energy: -13.586 flat angles P-C4'-P energy: -5.401 tors. eta vs tors. theta energy: -0.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -100.570465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.570465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.570465 (E_RNA) where: Base-Base interactions energy: -44.004 where: short stacking energy: -33.237 Base-Backbone interact. energy: -0.054 local terms energy: -56.512488 where: bonds (distance) C4'-P energy: -14.070 bonds (distance) P-C4' energy: -10.251 flat angles C4'-P-C4' energy: -17.814 flat angles P-C4'-P energy: -5.444 tors. eta vs tors. theta energy: -8.933 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: 6 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -90.444185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.444185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.444185 (E_RNA) where: Base-Base interactions energy: -34.360 where: short stacking energy: -24.392 Base-Backbone interact. energy: 0.047 local terms energy: -56.131161 where: bonds (distance) C4'-P energy: -16.946 bonds (distance) P-C4' energy: -15.278 flat angles C4'-P-C4' energy: -16.135 flat angles P-C4'-P energy: -5.447 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: 110 Temperature: 1.300000 Total energy: -91.572124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.572124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.572124 (E_RNA) where: Base-Base interactions energy: -32.664 where: short stacking energy: -32.664 Base-Backbone interact. energy: -0.190 local terms energy: -58.717347 where: bonds (distance) C4'-P energy: -12.182 bonds (distance) P-C4' energy: -15.960 flat angles C4'-P-C4' energy: -15.964 flat angles P-C4'-P energy: -6.655 tors. eta vs tors. theta energy: -7.957 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: 110 Temperature: 1.350000 Total energy: -77.076910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.076910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.076910 (E_RNA) where: Base-Base interactions energy: -34.262 where: short stacking energy: -22.146 Base-Backbone interact. energy: 0.081 local terms energy: -42.896220 where: bonds (distance) C4'-P energy: -12.746 bonds (distance) P-C4' energy: -10.899 flat angles C4'-P-C4' energy: -15.608 flat angles P-C4'-P energy: -5.701 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: 1, replica: 2 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -194.030947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.030947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.030947 (E_RNA) where: Base-Base interactions energy: -115.506 where: short stacking energy: -69.919 Base-Backbone interact. energy: -0.006 local terms energy: -78.518790 where: bonds (distance) C4'-P energy: -12.349 bonds (distance) P-C4' energy: -15.497 flat angles C4'-P-C4' energy: -17.592 flat angles P-C4'-P energy: -14.497 tors. eta vs tors. theta energy: -18.583 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: 2, replica: 5 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -178.453155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.453155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.453155 (E_RNA) where: Base-Base interactions energy: -107.314 where: short stacking energy: -59.004 Base-Backbone interact. energy: -0.174 local terms energy: -70.964379 where: bonds (distance) C4'-P energy: -11.517 bonds (distance) P-C4' energy: -15.523 flat angles C4'-P-C4' energy: -18.403 flat angles P-C4'-P energy: -10.247 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: 3, replica: 3 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -151.402798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.402798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.402798 (E_RNA) where: Base-Base interactions energy: -90.497 where: short stacking energy: -44.477 Base-Backbone interact. energy: -0.144 local terms energy: -60.762448 where: bonds (distance) C4'-P energy: -13.130 bonds (distance) P-C4' energy: -15.050 flat angles C4'-P-C4' energy: -14.285 flat angles P-C4'-P energy: -6.140 tors. eta vs tors. theta energy: -12.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -115.778361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.778361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.778361 (E_RNA) where: Base-Base interactions energy: -56.838 where: short stacking energy: -51.221 Base-Backbone interact. energy: -0.050 local terms energy: -58.889765 where: bonds (distance) C4'-P energy: -14.239 bonds (distance) P-C4' energy: -14.234 flat angles C4'-P-C4' energy: -11.267 flat angles P-C4'-P energy: -8.072 tors. eta vs tors. theta energy: -11.079 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: 4 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -102.304405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.304405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.304405 (E_RNA) where: Base-Base interactions energy: -45.640 where: short stacking energy: -29.576 Base-Backbone interact. energy: 0.598 local terms energy: -57.261917 where: bonds (distance) C4'-P energy: -15.444 bonds (distance) P-C4' energy: -14.991 flat angles C4'-P-C4' energy: -11.604 flat angles P-C4'-P energy: -13.437 tors. eta vs tors. theta energy: -1.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -100.278887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.278887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.278887 (E_RNA) where: Base-Base interactions energy: -42.043 where: short stacking energy: -39.852 Base-Backbone interact. energy: -0.078 local terms energy: -58.158738 where: bonds (distance) C4'-P energy: -14.602 bonds (distance) P-C4' energy: -16.174 flat angles C4'-P-C4' energy: -6.660 flat angles P-C4'-P energy: -6.986 tors. eta vs tors. theta energy: -13.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -87.985051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.985051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.985051 (E_RNA) where: Base-Base interactions energy: -40.143 where: short stacking energy: -40.143 Base-Backbone interact. energy: 2.605 local terms energy: -50.446506 where: bonds (distance) C4'-P energy: -9.488 bonds (distance) P-C4' energy: -14.508 flat angles C4'-P-C4' energy: -11.918 flat angles P-C4'-P energy: -7.935 tors. eta vs tors. theta energy: -6.598 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: 8, replica: 8 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -90.858551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.858551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.858551 (E_RNA) where: Base-Base interactions energy: -31.813 where: short stacking energy: -29.082 Base-Backbone interact. energy: -0.196 local terms energy: -58.849355 where: bonds (distance) C4'-P energy: -14.191 bonds (distance) P-C4' energy: -13.287 flat angles C4'-P-C4' energy: -16.514 flat angles P-C4'-P energy: -10.849 tors. eta vs tors. theta energy: -4.009 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: 9, replica: 6 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -81.521440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.521440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.521440 (E_RNA) where: Base-Base interactions energy: -35.404 where: short stacking energy: -24.504 Base-Backbone interact. energy: -0.296 local terms energy: -45.821591 where: bonds (distance) C4'-P energy: -11.155 bonds (distance) P-C4' energy: -17.003 flat angles C4'-P-C4' energy: -10.303 flat angles P-C4'-P energy: -10.361 tors. eta vs tors. theta energy: 3.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -82.153568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.153568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.153568 (E_RNA) where: Base-Base interactions energy: -44.065 where: short stacking energy: -30.245 Base-Backbone interact. energy: 0.024 local terms energy: -38.112483 where: bonds (distance) C4'-P energy: -11.657 bonds (distance) P-C4' energy: -11.496 flat angles C4'-P-C4' energy: -10.550 flat angles P-C4'-P energy: -5.012 tors. eta vs tors. theta energy: 0.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -191.606989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.606989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.606989 (E_RNA) where: Base-Base interactions energy: -117.358 where: short stacking energy: -62.123 Base-Backbone interact. energy: -0.173 local terms energy: -74.075694 where: bonds (distance) C4'-P energy: -17.655 bonds (distance) P-C4' energy: -13.556 flat angles C4'-P-C4' energy: -16.988 flat angles P-C4'-P energy: -10.545 tors. eta vs tors. theta energy: -15.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -196.621398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.621398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.621398 (E_RNA) where: Base-Base interactions energy: -115.240 where: short stacking energy: -68.785 Base-Backbone interact. energy: -0.007 local terms energy: -81.374523 where: bonds (distance) C4'-P energy: -15.427 bonds (distance) P-C4' energy: -15.800 flat angles C4'-P-C4' energy: -17.250 flat angles P-C4'-P energy: -11.460 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: 3, replica: 3 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -161.601031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.601031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.601031 (E_RNA) where: Base-Base interactions energy: -101.782 where: short stacking energy: -46.832 Base-Backbone interact. energy: -0.408 local terms energy: -59.411113 where: bonds (distance) C4'-P energy: -11.470 bonds (distance) P-C4' energy: -14.874 flat angles C4'-P-C4' energy: -15.021 flat angles P-C4'-P energy: -7.936 tors. eta vs tors. theta energy: -10.110 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: 10 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -114.604815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.604815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.604815 (E_RNA) where: Base-Base interactions energy: -49.413 where: short stacking energy: -48.445 Base-Backbone interact. energy: -0.021 local terms energy: -65.171000 where: bonds (distance) C4'-P energy: -14.430 bonds (distance) P-C4' energy: -17.209 flat angles C4'-P-C4' energy: -13.057 flat angles P-C4'-P energy: -8.141 tors. eta vs tors. theta energy: -12.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -112.812034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.812034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.812034 (E_RNA) where: Base-Base interactions energy: -59.109 where: short stacking energy: -33.959 Base-Backbone interact. energy: -0.134 local terms energy: -53.568556 where: bonds (distance) C4'-P energy: -11.267 bonds (distance) P-C4' energy: -15.918 flat angles C4'-P-C4' energy: -14.700 flat angles P-C4'-P energy: -6.393 tors. eta vs tors. theta energy: -5.291 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: 112 Temperature: 1.150000 Total energy: -86.798586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.798586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.798586 (E_RNA) where: Base-Base interactions energy: -42.306 where: short stacking energy: -36.933 Base-Backbone interact. energy: 1.127 local terms energy: -45.620046 where: bonds (distance) C4'-P energy: -6.041 bonds (distance) P-C4' energy: -12.505 flat angles C4'-P-C4' energy: -12.558 flat angles P-C4'-P energy: -8.822 tors. eta vs tors. theta energy: -5.693 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: 8 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -89.529227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.529227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.529227 (E_RNA) where: Base-Base interactions energy: -36.851 where: short stacking energy: -36.851 Base-Backbone interact. energy: -0.907 local terms energy: -51.771405 where: bonds (distance) C4'-P energy: -6.056 bonds (distance) P-C4' energy: -13.216 flat angles C4'-P-C4' energy: -14.739 flat angles P-C4'-P energy: -8.441 tors. eta vs tors. theta energy: -9.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -101.952570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.952570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.952570 (E_RNA) where: Base-Base interactions energy: -47.900 where: short stacking energy: -47.900 Base-Backbone interact. energy: -0.067 local terms energy: -53.986356 where: bonds (distance) C4'-P energy: -13.402 bonds (distance) P-C4' energy: -15.551 flat angles C4'-P-C4' energy: -10.141 flat angles P-C4'-P energy: -5.922 tors. eta vs tors. theta energy: -8.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -84.460027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.460027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.460027 (E_RNA) where: Base-Base interactions energy: -24.621 where: short stacking energy: -24.621 Base-Backbone interact. energy: -0.017 local terms energy: -59.821764 where: bonds (distance) C4'-P energy: -12.444 bonds (distance) P-C4' energy: -13.161 flat angles C4'-P-C4' energy: -17.326 flat angles P-C4'-P energy: -11.517 tors. eta vs tors. theta energy: -5.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -68.766441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -68.766441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -68.766441 (E_RNA) where: Base-Base interactions energy: -24.760 where: short stacking energy: -19.632 Base-Backbone interact. energy: -0.207 local terms energy: -43.799539 where: bonds (distance) C4'-P energy: -12.257 bonds (distance) P-C4' energy: -12.415 flat angles C4'-P-C4' energy: -14.716 flat angles P-C4'-P energy: -2.644 tors. eta vs tors. theta energy: -1.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -185.070043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.070043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.070043 (E_RNA) where: Base-Base interactions energy: -117.966 where: short stacking energy: -40.648 Base-Backbone interact. energy: -0.318 local terms energy: -66.785491 where: bonds (distance) C4'-P energy: -12.532 bonds (distance) P-C4' energy: -17.241 flat angles C4'-P-C4' energy: -15.302 flat angles P-C4'-P energy: -10.981 tors. eta vs tors. theta energy: -10.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -193.829764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.829764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.829764 (E_RNA) where: Base-Base interactions energy: -113.702 where: short stacking energy: -67.438 Base-Backbone interact. energy: -0.040 local terms energy: -80.088034 where: bonds (distance) C4'-P energy: -13.966 bonds (distance) P-C4' energy: -17.445 flat angles C4'-P-C4' energy: -14.790 flat angles P-C4'-P energy: -12.922 tors. eta vs tors. theta energy: -20.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -151.084961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.084961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.084961 (E_RNA) where: Base-Base interactions energy: -91.709 where: short stacking energy: -39.316 Base-Backbone interact. energy: -0.214 local terms energy: -59.162134 where: bonds (distance) C4'-P energy: -12.078 bonds (distance) P-C4' energy: -15.542 flat angles C4'-P-C4' energy: -16.090 flat angles P-C4'-P energy: -9.641 tors. eta vs tors. theta energy: -5.812 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: 9 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -119.847870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.847870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.847870 (E_RNA) where: Base-Base interactions energy: -59.039 where: short stacking energy: -41.695 Base-Backbone interact. energy: 0.018 local terms energy: -60.826540 where: bonds (distance) C4'-P energy: -13.577 bonds (distance) P-C4' energy: -16.632 flat angles C4'-P-C4' energy: -15.072 flat angles P-C4'-P energy: -6.812 tors. eta vs tors. theta energy: -8.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -114.778711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.778711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.778711 (E_RNA) where: Base-Base interactions energy: -54.125 where: short stacking energy: -41.512 Base-Backbone interact. energy: -0.820 local terms energy: -59.834120 where: bonds (distance) C4'-P energy: -10.570 bonds (distance) P-C4' energy: -15.157 flat angles C4'-P-C4' energy: -16.616 flat angles P-C4'-P energy: -7.039 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: 6, replica: 8 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -93.393488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.393488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.393488 (E_RNA) where: Base-Base interactions energy: -35.856 where: short stacking energy: -35.384 Base-Backbone interact. energy: -0.004 local terms energy: -57.533784 where: bonds (distance) C4'-P energy: -14.388 bonds (distance) P-C4' energy: -18.229 flat angles C4'-P-C4' energy: -10.071 flat angles P-C4'-P energy: -9.043 tors. eta vs tors. theta energy: -5.802 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: 4 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -89.517552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.517552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.517552 (E_RNA) where: Base-Base interactions energy: -38.180 where: short stacking energy: -31.336 Base-Backbone interact. energy: -0.144 local terms energy: -51.193450 where: bonds (distance) C4'-P energy: -16.280 bonds (distance) P-C4' energy: -10.306 flat angles C4'-P-C4' energy: -12.275 flat angles P-C4'-P energy: -5.622 tors. eta vs tors. theta energy: -6.711 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: 1 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -100.755119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.755119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.755119 (E_RNA) where: Base-Base interactions energy: -50.103 where: short stacking energy: -36.422 Base-Backbone interact. energy: -0.127 local terms energy: -50.524764 where: bonds (distance) C4'-P energy: -8.638 bonds (distance) P-C4' energy: -15.431 flat angles C4'-P-C4' energy: -13.292 flat angles P-C4'-P energy: -9.428 tors. eta vs tors. theta energy: -3.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -83.368471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.368471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.368471 (E_RNA) where: Base-Base interactions energy: -23.196 where: short stacking energy: -22.507 Base-Backbone interact. energy: -0.122 local terms energy: -60.049987 where: bonds (distance) C4'-P energy: -10.385 bonds (distance) P-C4' energy: -17.001 flat angles C4'-P-C4' energy: -15.608 flat angles P-C4'-P energy: -12.435 tors. eta vs tors. theta energy: -4.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -80.170823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.170823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.170823 (E_RNA) where: Base-Base interactions energy: -30.659 where: short stacking energy: -29.996 Base-Backbone interact. energy: 0.078 local terms energy: -49.589733 where: bonds (distance) C4'-P energy: -9.725 bonds (distance) P-C4' energy: -14.931 flat angles C4'-P-C4' energy: -13.193 flat angles P-C4'-P energy: -7.964 tors. eta vs tors. theta energy: -3.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -194.583029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.583029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.583029 (E_RNA) where: Base-Base interactions energy: -115.884 where: short stacking energy: -70.097 Base-Backbone interact. energy: -0.057 local terms energy: -78.641965 where: bonds (distance) C4'-P energy: -12.861 bonds (distance) P-C4' energy: -17.302 flat angles C4'-P-C4' energy: -17.289 flat angles P-C4'-P energy: -11.946 tors. eta vs tors. theta energy: -19.245 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: 5 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -183.382519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.382519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.382519 (E_RNA) where: Base-Base interactions energy: -107.907 where: short stacking energy: -55.511 Base-Backbone interact. energy: -0.382 local terms energy: -75.093574 where: bonds (distance) C4'-P energy: -18.164 bonds (distance) P-C4' energy: -14.902 flat angles C4'-P-C4' energy: -15.021 flat angles P-C4'-P energy: -12.556 tors. eta vs tors. theta energy: -14.452 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: 9 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -135.729143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.729143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.729143 (E_RNA) where: Base-Base interactions energy: -73.682 where: short stacking energy: -54.428 Base-Backbone interact. energy: -1.507 local terms energy: -60.540170 where: bonds (distance) C4'-P energy: -8.704 bonds (distance) P-C4' energy: -14.624 flat angles C4'-P-C4' energy: -13.880 flat angles P-C4'-P energy: -8.876 tors. eta vs tors. theta energy: -14.456 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: 3 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -112.246156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.246156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.246156 (E_RNA) where: Base-Base interactions energy: -51.657 where: short stacking energy: -40.401 Base-Backbone interact. energy: -0.026 local terms energy: -60.563153 where: bonds (distance) C4'-P energy: -10.448 bonds (distance) P-C4' energy: -16.231 flat angles C4'-P-C4' energy: -15.305 flat angles P-C4'-P energy: -6.846 tors. eta vs tors. theta energy: -11.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -110.337878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.337878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.337878 (E_RNA) where: Base-Base interactions energy: -42.707 where: short stacking energy: -41.178 Base-Backbone interact. energy: -0.003 local terms energy: -67.627821 where: bonds (distance) C4'-P energy: -17.398 bonds (distance) P-C4' energy: -13.328 flat angles C4'-P-C4' energy: -10.739 flat angles P-C4'-P energy: -12.206 tors. eta vs tors. theta energy: -13.957 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: 114 Temperature: 1.150000 Total energy: -96.787848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.787848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.787848 (E_RNA) where: Base-Base interactions energy: -42.097 where: short stacking energy: -40.613 Base-Backbone interact. energy: -0.064 local terms energy: -54.626789 where: bonds (distance) C4'-P energy: -13.658 bonds (distance) P-C4' energy: -15.765 flat angles C4'-P-C4' energy: -11.253 flat angles P-C4'-P energy: -9.572 tors. eta vs tors. theta energy: -4.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -96.314774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.314774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.314774 (E_RNA) where: Base-Base interactions energy: -42.823 where: short stacking energy: -31.512 Base-Backbone interact. energy: -0.981 local terms energy: -52.510477 where: bonds (distance) C4'-P energy: -11.342 bonds (distance) P-C4' energy: -13.308 flat angles C4'-P-C4' energy: -16.329 flat angles P-C4'-P energy: -4.603 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: 114 Temperature: 1.250000 Total energy: -89.033686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.033686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.033686 (E_RNA) where: Base-Base interactions energy: -34.075 where: short stacking energy: -21.330 Base-Backbone interact. energy: -0.078 local terms energy: -54.880613 where: bonds (distance) C4'-P energy: -17.294 bonds (distance) P-C4' energy: -13.320 flat angles C4'-P-C4' energy: -13.962 flat angles P-C4'-P energy: -4.290 tors. eta vs tors. theta energy: -6.016 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: 7 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -80.475466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.475466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.475466 (E_RNA) where: Base-Base interactions energy: -26.926 where: short stacking energy: -26.926 Base-Backbone interact. energy: -0.788 local terms energy: -52.762282 where: bonds (distance) C4'-P energy: -15.055 bonds (distance) P-C4' energy: -15.878 flat angles C4'-P-C4' energy: -10.326 flat angles P-C4'-P energy: -6.710 tors. eta vs tors. theta energy: -4.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -87.077446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.077446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.077446 (E_RNA) where: Base-Base interactions energy: -31.250 where: short stacking energy: -24.763 Base-Backbone interact. energy: 1.294 local terms energy: -57.121269 where: bonds (distance) C4'-P energy: -9.436 bonds (distance) P-C4' energy: -15.119 flat angles C4'-P-C4' energy: -16.242 flat angles P-C4'-P energy: -10.036 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: 1, replica: 2 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -197.576099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.576099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.576099 (E_RNA) where: Base-Base interactions energy: -119.812 where: short stacking energy: -69.232 Base-Backbone interact. energy: -0.624 local terms energy: -77.140538 where: bonds (distance) C4'-P energy: -15.050 bonds (distance) P-C4' energy: -15.142 flat angles C4'-P-C4' energy: -16.045 flat angles P-C4'-P energy: -12.246 tors. eta vs tors. theta energy: -18.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -165.042122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.042122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.042122 (E_RNA) where: Base-Base interactions energy: -100.014 where: short stacking energy: -44.844 Base-Backbone interact. energy: -0.489 local terms energy: -64.539407 where: bonds (distance) C4'-P energy: -15.099 bonds (distance) P-C4' energy: -14.789 flat angles C4'-P-C4' energy: -14.368 flat angles P-C4'-P energy: -9.228 tors. eta vs tors. theta energy: -11.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -137.446483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.446483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.446483 (E_RNA) where: Base-Base interactions energy: -68.441 where: short stacking energy: -48.687 Base-Backbone interact. energy: -0.115 local terms energy: -68.890988 where: bonds (distance) C4'-P energy: -15.589 bonds (distance) P-C4' energy: -17.206 flat angles C4'-P-C4' energy: -13.126 flat angles P-C4'-P energy: -9.261 tors. eta vs tors. theta energy: -13.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -102.019930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.019930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.019930 (E_RNA) where: Base-Base interactions energy: -45.965 where: short stacking energy: -33.270 Base-Backbone interact. energy: -0.093 local terms energy: -55.962228 where: bonds (distance) C4'-P energy: -13.668 bonds (distance) P-C4' energy: -14.467 flat angles C4'-P-C4' energy: -14.843 flat angles P-C4'-P energy: -5.030 tors. eta vs tors. theta energy: -7.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -98.485360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.485360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.485360 (E_RNA) where: Base-Base interactions energy: -33.689 where: short stacking energy: -32.897 Base-Backbone interact. energy: 0.063 local terms energy: -64.859452 where: bonds (distance) C4'-P energy: -13.453 bonds (distance) P-C4' energy: -16.678 flat angles C4'-P-C4' energy: -15.012 flat angles P-C4'-P energy: -14.169 tors. eta vs tors. theta energy: -5.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -107.212828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.212828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.212828 (E_RNA) where: Base-Base interactions energy: -46.009 where: short stacking energy: -18.833 Base-Backbone interact. energy: 0.459 local terms energy: -61.663202 where: bonds (distance) C4'-P energy: -17.514 bonds (distance) P-C4' energy: -16.526 flat angles C4'-P-C4' energy: -16.520 flat angles P-C4'-P energy: -8.381 tors. eta vs tors. theta energy: -2.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -88.283385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.283385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.283385 (E_RNA) where: Base-Base interactions energy: -39.816 where: short stacking energy: -34.754 Base-Backbone interact. energy: -0.289 local terms energy: -48.178776 where: bonds (distance) C4'-P energy: -14.032 bonds (distance) P-C4' energy: -13.758 flat angles C4'-P-C4' energy: -12.080 flat angles P-C4'-P energy: -7.272 tors. eta vs tors. theta energy: -1.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -90.683162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.683162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.683162 (E_RNA) where: Base-Base interactions energy: -40.549 where: short stacking energy: -33.942 Base-Backbone interact. energy: -0.150 local terms energy: -49.984138 where: bonds (distance) C4'-P energy: -9.351 bonds (distance) P-C4' energy: -16.198 flat angles C4'-P-C4' energy: -9.388 flat angles P-C4'-P energy: -7.225 tors. eta vs tors. theta energy: -7.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -79.540999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.540999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.540999 (E_RNA) where: Base-Base interactions energy: -27.555 where: short stacking energy: -24.860 Base-Backbone interact. energy: -0.030 local terms energy: -51.955633 where: bonds (distance) C4'-P energy: -14.264 bonds (distance) P-C4' energy: -13.665 flat angles C4'-P-C4' energy: -13.146 flat angles P-C4'-P energy: -11.896 tors. eta vs tors. theta energy: 1.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -77.396021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.396021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.396021 (E_RNA) where: Base-Base interactions energy: -32.545 where: short stacking energy: -25.586 Base-Backbone interact. energy: -0.118 local terms energy: -44.733451 where: bonds (distance) C4'-P energy: -12.435 bonds (distance) P-C4' energy: -16.805 flat angles C4'-P-C4' energy: -8.720 flat angles P-C4'-P energy: -6.254 tors. eta vs tors. theta energy: -0.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -192.231654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.231654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.231654 (E_RNA) where: Base-Base interactions energy: -112.170 where: short stacking energy: -67.284 Base-Backbone interact. energy: -0.050 local terms energy: -80.011370 where: bonds (distance) C4'-P energy: -17.444 bonds (distance) P-C4' energy: -16.218 flat angles C4'-P-C4' energy: -15.142 flat angles P-C4'-P energy: -13.837 tors. eta vs tors. theta energy: -17.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -157.435355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.435355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.435355 (E_RNA) where: Base-Base interactions energy: -90.545 where: short stacking energy: -57.062 Base-Backbone interact. energy: -0.482 local terms energy: -66.407693 where: bonds (distance) C4'-P energy: -14.286 bonds (distance) P-C4' energy: -17.697 flat angles C4'-P-C4' energy: -16.120 flat angles P-C4'-P energy: -8.994 tors. eta vs tors. theta energy: -9.311 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: 3, replica: 9 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -138.721267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.721267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.721267 (E_RNA) where: Base-Base interactions energy: -73.362 where: short stacking energy: -48.803 Base-Backbone interact. energy: -0.230 local terms energy: -65.130084 where: bonds (distance) C4'-P energy: -9.922 bonds (distance) P-C4' energy: -15.927 flat angles C4'-P-C4' energy: -13.918 flat angles P-C4'-P energy: -11.018 tors. eta vs tors. theta energy: -14.345 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: 8 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -107.089506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.089506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.089506 (E_RNA) where: Base-Base interactions energy: -44.051 where: short stacking energy: -44.025 Base-Backbone interact. energy: -0.052 local terms energy: -62.986531 where: bonds (distance) C4'-P energy: -16.272 bonds (distance) P-C4' energy: -12.891 flat angles C4'-P-C4' energy: -16.031 flat angles P-C4'-P energy: -8.169 tors. eta vs tors. theta energy: -9.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -102.733781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.733781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.733781 (E_RNA) where: Base-Base interactions energy: -42.425 where: short stacking energy: -40.736 Base-Backbone interact. energy: -0.074 local terms energy: -60.234422 where: bonds (distance) C4'-P energy: -16.621 bonds (distance) P-C4' energy: -14.815 flat angles C4'-P-C4' energy: -16.502 flat angles P-C4'-P energy: -6.169 tors. eta vs tors. theta energy: -6.127 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: 3 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -105.797174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.797174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.797174 (E_RNA) where: Base-Base interactions energy: -53.179 where: short stacking energy: -21.296 Base-Backbone interact. energy: -0.966 local terms energy: -51.652118 where: bonds (distance) C4'-P energy: -12.729 bonds (distance) P-C4' energy: -17.295 flat angles C4'-P-C4' energy: -11.105 flat angles P-C4'-P energy: -8.447 tors. eta vs tors. theta energy: -2.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -83.862786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.862786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.862786 (E_RNA) where: Base-Base interactions energy: -32.873 where: short stacking energy: -32.873 Base-Backbone interact. energy: -0.226 local terms energy: -50.764187 where: bonds (distance) C4'-P energy: -13.540 bonds (distance) P-C4' energy: -12.812 flat angles C4'-P-C4' energy: -13.092 flat angles P-C4'-P energy: -7.233 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: 8, replica: 7 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -83.563889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.563889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.563889 (E_RNA) where: Base-Base interactions energy: -34.672 where: short stacking energy: -28.003 Base-Backbone interact. energy: -0.506 local terms energy: -48.385389 where: bonds (distance) C4'-P energy: -15.493 bonds (distance) P-C4' energy: -13.654 flat angles C4'-P-C4' energy: -10.125 flat angles P-C4'-P energy: -8.608 tors. eta vs tors. theta energy: -0.505 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: 6 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -78.911510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.911510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.911510 (E_RNA) where: Base-Base interactions energy: -30.853 where: short stacking energy: -22.964 Base-Backbone interact. energy: -0.326 local terms energy: -47.731639 where: bonds (distance) C4'-P energy: -11.852 bonds (distance) P-C4' energy: -12.810 flat angles C4'-P-C4' energy: -12.025 flat angles P-C4'-P energy: -10.384 tors. eta vs tors. theta energy: -0.660 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: 10, replica: 4 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -78.362318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.362318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.362318 (E_RNA) where: Base-Base interactions energy: -27.405 where: short stacking energy: -27.405 Base-Backbone interact. energy: -0.894 local terms energy: -50.063036 where: bonds (distance) C4'-P energy: -10.510 bonds (distance) P-C4' energy: -11.998 flat angles C4'-P-C4' energy: -11.362 flat angles P-C4'-P energy: -10.941 tors. eta vs tors. theta energy: -5.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -203.148629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.148629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.148629 (E_RNA) where: Base-Base interactions energy: -115.398 where: short stacking energy: -64.583 Base-Backbone interact. energy: -1.437 local terms energy: -86.313837 where: bonds (distance) C4'-P energy: -18.118 bonds (distance) P-C4' energy: -14.458 flat angles C4'-P-C4' energy: -17.662 flat angles P-C4'-P energy: -13.669 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: 5 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -163.833773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.833773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.833773 (E_RNA) where: Base-Base interactions energy: -99.351 where: short stacking energy: -48.007 Base-Backbone interact. energy: 0.942 local terms energy: -65.424678 where: bonds (distance) C4'-P energy: -9.273 bonds (distance) P-C4' energy: -16.403 flat angles C4'-P-C4' energy: -15.163 flat angles P-C4'-P energy: -12.769 tors. eta vs tors. theta energy: -11.817 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: 3, replica: 9 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -136.928798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.928798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.928798 (E_RNA) where: Base-Base interactions energy: -77.388 where: short stacking energy: -37.597 Base-Backbone interact. energy: -0.618 local terms energy: -58.923680 where: bonds (distance) C4'-P energy: -12.562 bonds (distance) P-C4' energy: -13.878 flat angles C4'-P-C4' energy: -14.908 flat angles P-C4'-P energy: -10.155 tors. eta vs tors. theta energy: -7.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -113.164801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.164801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.164801 (E_RNA) where: Base-Base interactions energy: -60.218 where: short stacking energy: -30.764 Base-Backbone interact. energy: -0.143 local terms energy: -52.804014 where: bonds (distance) C4'-P energy: -11.006 bonds (distance) P-C4' energy: -10.820 flat angles C4'-P-C4' energy: -16.809 flat angles P-C4'-P energy: -10.591 tors. eta vs tors. theta energy: -3.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -108.568510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.568510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.568510 (E_RNA) where: Base-Base interactions energy: -42.814 where: short stacking energy: -42.814 Base-Backbone interact. energy: -0.132 local terms energy: -65.622662 where: bonds (distance) C4'-P energy: -14.665 bonds (distance) P-C4' energy: -16.392 flat angles C4'-P-C4' energy: -16.987 flat angles P-C4'-P energy: -6.710 tors. eta vs tors. theta energy: -10.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -99.317835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.317835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.317835 (E_RNA) where: Base-Base interactions energy: -37.346 where: short stacking energy: -36.879 Base-Backbone interact. energy: -0.332 local terms energy: -61.639044 where: bonds (distance) C4'-P energy: -16.433 bonds (distance) P-C4' energy: -14.716 flat angles C4'-P-C4' energy: -10.660 flat angles P-C4'-P energy: -12.240 tors. eta vs tors. theta energy: -7.590 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: 10 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -97.506751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.506751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.506751 (E_RNA) where: Base-Base interactions energy: -37.218 where: short stacking energy: -27.098 Base-Backbone interact. energy: -0.083 local terms energy: -60.205769 where: bonds (distance) C4'-P energy: -15.001 bonds (distance) P-C4' energy: -15.148 flat angles C4'-P-C4' energy: -12.963 flat angles P-C4'-P energy: -9.367 tors. eta vs tors. theta energy: -7.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -89.059863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.059863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.059863 (E_RNA) where: Base-Base interactions energy: -37.747 where: short stacking energy: -28.186 Base-Backbone interact. energy: -0.108 local terms energy: -51.205279 where: bonds (distance) C4'-P energy: -13.767 bonds (distance) P-C4' energy: -14.132 flat angles C4'-P-C4' energy: -12.324 flat angles P-C4'-P energy: -7.410 tors. eta vs tors. theta energy: -3.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -88.924416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.924416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.924416 (E_RNA) where: Base-Base interactions energy: -47.115 where: short stacking energy: -25.414 Base-Backbone interact. energy: 0.206 local terms energy: -42.014991 where: bonds (distance) C4'-P energy: -10.169 bonds (distance) P-C4' energy: -10.255 flat angles C4'-P-C4' energy: -10.152 flat angles P-C4'-P energy: -5.700 tors. eta vs tors. theta energy: -5.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -80.537383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.537383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.537383 (E_RNA) where: Base-Base interactions energy: -27.599 where: short stacking energy: -22.662 Base-Backbone interact. energy: 0.491 local terms energy: -53.429282 where: bonds (distance) C4'-P energy: -12.802 bonds (distance) P-C4' energy: -15.871 flat angles C4'-P-C4' energy: -16.065 flat angles P-C4'-P energy: -7.894 tors. eta vs tors. theta energy: -0.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -198.568882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.568882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.568882 (E_RNA) where: Base-Base interactions energy: -121.796 where: short stacking energy: -76.063 Base-Backbone interact. energy: 0.152 local terms energy: -76.924711 where: bonds (distance) C4'-P energy: -11.504 bonds (distance) P-C4' energy: -18.221 flat angles C4'-P-C4' energy: -15.044 flat angles P-C4'-P energy: -10.585 tors. eta vs tors. theta energy: -21.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -158.112394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.112394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.112394 (E_RNA) where: Base-Base interactions energy: -96.603 where: short stacking energy: -58.479 Base-Backbone interact. energy: 0.736 local terms energy: -62.244912 where: bonds (distance) C4'-P energy: -11.175 bonds (distance) P-C4' energy: -10.863 flat angles C4'-P-C4' energy: -14.446 flat angles P-C4'-P energy: -10.940 tors. eta vs tors. theta energy: -14.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 118 Temperature: 1.000000 Total energy: -113.263250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.263250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.263250 (E_RNA) where: Base-Base interactions energy: -50.211 where: short stacking energy: -34.090 Base-Backbone interact. energy: -0.018 local terms energy: -63.033589 where: bonds (distance) C4'-P energy: -14.781 bonds (distance) P-C4' energy: -16.548 flat angles C4'-P-C4' energy: -16.498 flat angles P-C4'-P energy: -8.583 tors. eta vs tors. theta energy: -6.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -104.396196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.396196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.396196 (E_RNA) where: Base-Base interactions energy: -49.880 where: short stacking energy: -31.065 Base-Backbone interact. energy: -0.374 local terms energy: -54.142124 where: bonds (distance) C4'-P energy: -10.236 bonds (distance) P-C4' energy: -12.887 flat angles C4'-P-C4' energy: -14.033 flat angles P-C4'-P energy: -10.414 tors. eta vs tors. theta energy: -6.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -108.810547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.810547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.810547 (E_RNA) where: Base-Base interactions energy: -51.144 where: short stacking energy: -51.144 Base-Backbone interact. energy: -0.017 local terms energy: -57.649598 where: bonds (distance) C4'-P energy: -14.156 bonds (distance) P-C4' energy: -15.973 flat angles C4'-P-C4' energy: -16.341 flat angles P-C4'-P energy: -3.635 tors. eta vs tors. theta energy: -7.544 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: 6, replica: 8 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -98.702381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.702381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.702381 (E_RNA) where: Base-Base interactions energy: -44.089 where: short stacking energy: -38.911 Base-Backbone interact. energy: -0.102 local terms energy: -54.511585 where: bonds (distance) C4'-P energy: -15.272 bonds (distance) P-C4' energy: -14.924 flat angles C4'-P-C4' energy: -10.914 flat angles P-C4'-P energy: -6.175 tors. eta vs tors. theta energy: -7.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -82.572641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.572641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.572641 (E_RNA) where: Base-Base interactions energy: -38.600 where: short stacking energy: -30.892 Base-Backbone interact. energy: 0.531 local terms energy: -44.503069 where: bonds (distance) C4'-P energy: -11.968 bonds (distance) P-C4' energy: -13.475 flat angles C4'-P-C4' energy: -13.816 flat angles P-C4'-P energy: -5.473 tors. eta vs tors. theta energy: 0.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -86.856323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.856323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.856323 (E_RNA) where: Base-Base interactions energy: -32.717 where: short stacking energy: -32.717 Base-Backbone interact. energy: -0.027 local terms energy: -54.112677 where: bonds (distance) C4'-P energy: -13.875 bonds (distance) P-C4' energy: -9.617 flat angles C4'-P-C4' energy: -14.782 flat angles P-C4'-P energy: -8.875 tors. eta vs tors. theta energy: -6.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -79.266889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.266889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.266889 (E_RNA) where: Base-Base interactions energy: -30.502 where: short stacking energy: -22.338 Base-Backbone interact. energy: -0.330 local terms energy: -48.434539 where: bonds (distance) C4'-P energy: -12.845 bonds (distance) P-C4' energy: -17.203 flat angles C4'-P-C4' energy: -12.389 flat angles P-C4'-P energy: -6.452 tors. eta vs tors. theta energy: 0.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -81.783437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.783437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.783437 (E_RNA) where: Base-Base interactions energy: -41.978 where: short stacking energy: -23.435 Base-Backbone interact. energy: -0.086 local terms energy: -39.718943 where: bonds (distance) C4'-P energy: -10.120 bonds (distance) P-C4' energy: -14.781 flat angles C4'-P-C4' energy: -9.030 flat angles P-C4'-P energy: -4.846 tors. eta vs tors. theta energy: -0.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -189.410288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.410288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.410288 (E_RNA) where: Base-Base interactions energy: -117.419 where: short stacking energy: -67.410 Base-Backbone interact. energy: -0.998 local terms energy: -70.992857 where: bonds (distance) C4'-P energy: -14.582 bonds (distance) P-C4' energy: -12.567 flat angles C4'-P-C4' energy: -16.999 flat angles P-C4'-P energy: -9.001 tors. eta vs tors. theta energy: -17.843 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: 2, replica: 1 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -137.986810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.986810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.986810 (E_RNA) where: Base-Base interactions energy: -73.378 where: short stacking energy: -58.008 Base-Backbone interact. energy: -0.058 local terms energy: -64.550824 where: bonds (distance) C4'-P energy: -15.801 bonds (distance) P-C4' energy: -14.729 flat angles C4'-P-C4' energy: -11.587 flat angles P-C4'-P energy: -9.796 tors. eta vs tors. theta energy: -12.638 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: 5 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -165.204303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.204303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.204303 (E_RNA) where: Base-Base interactions energy: -90.582 where: short stacking energy: -67.390 Base-Backbone interact. energy: -0.018 local terms energy: -74.604087 where: bonds (distance) C4'-P energy: -10.998 bonds (distance) P-C4' energy: -17.856 flat angles C4'-P-C4' energy: -15.733 flat angles P-C4'-P energy: -10.380 tors. eta vs tors. theta energy: -19.638 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: 3 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -115.345027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.345027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.345027 (E_RNA) where: Base-Base interactions energy: -58.916 where: short stacking energy: -45.889 Base-Backbone interact. energy: -0.234 local terms energy: -56.195163 where: bonds (distance) C4'-P energy: -10.389 bonds (distance) P-C4' energy: -15.920 flat angles C4'-P-C4' energy: -15.405 flat angles P-C4'-P energy: -4.650 tors. eta vs tors. theta energy: -9.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -112.549706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.549706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.549706 (E_RNA) where: Base-Base interactions energy: -53.614 where: short stacking energy: -48.106 Base-Backbone interact. energy: -0.186 local terms energy: -58.750276 where: bonds (distance) C4'-P energy: -9.209 bonds (distance) P-C4' energy: -13.810 flat angles C4'-P-C4' energy: -13.327 flat angles P-C4'-P energy: -8.961 tors. eta vs tors. theta energy: -13.444 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: 10 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -91.803997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.803997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.803997 (E_RNA) where: Base-Base interactions energy: -39.140 where: short stacking energy: -33.674 Base-Backbone interact. energy: -0.093 local terms energy: -52.571160 where: bonds (distance) C4'-P energy: -15.207 bonds (distance) P-C4' energy: -13.944 flat angles C4'-P-C4' energy: -12.382 flat angles P-C4'-P energy: -8.890 tors. eta vs tors. theta energy: -2.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -86.223224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.223224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.223224 (E_RNA) where: Base-Base interactions energy: -32.194 where: short stacking energy: -25.284 Base-Backbone interact. energy: -0.640 local terms energy: -53.389269 where: bonds (distance) C4'-P energy: -14.736 bonds (distance) P-C4' energy: -12.535 flat angles C4'-P-C4' energy: -15.777 flat angles P-C4'-P energy: -7.114 tors. eta vs tors. theta energy: -3.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -86.359812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.359812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.359812 (E_RNA) where: Base-Base interactions energy: -37.547 where: short stacking energy: -35.700 Base-Backbone interact. energy: -0.146 local terms energy: -48.666250 where: bonds (distance) C4'-P energy: -11.750 bonds (distance) P-C4' energy: -14.250 flat angles C4'-P-C4' energy: -6.991 flat angles P-C4'-P energy: -7.614 tors. eta vs tors. theta energy: -8.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -101.258232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.258232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.258232 (E_RNA) where: Base-Base interactions energy: -51.658 where: short stacking energy: -33.943 Base-Backbone interact. energy: -0.172 local terms energy: -49.428784 where: bonds (distance) C4'-P energy: -12.319 bonds (distance) P-C4' energy: -13.095 flat angles C4'-P-C4' energy: -12.495 flat angles P-C4'-P energy: -6.386 tors. eta vs tors. theta energy: -5.134 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: 10, replica: 7 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -86.580951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.580951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.580951 (E_RNA) where: Base-Base interactions energy: -30.547 where: short stacking energy: -23.990 Base-Backbone interact. energy: -0.014 local terms energy: -56.019857 where: bonds (distance) C4'-P energy: -14.388 bonds (distance) P-C4' energy: -14.417 flat angles C4'-P-C4' energy: -16.140 flat angles P-C4'-P energy: -7.390 tors. eta vs tors. theta energy: -3.685 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: 1, replica: 2 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -195.894510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.894510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.894510 (E_RNA) where: Base-Base interactions energy: -115.745 where: short stacking energy: -67.861 Base-Backbone interact. energy: -0.023 local terms energy: -80.126363 where: bonds (distance) C4'-P energy: -13.998 bonds (distance) P-C4' energy: -18.116 flat angles C4'-P-C4' energy: -15.431 flat angles P-C4'-P energy: -11.685 tors. eta vs tors. theta energy: -20.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -161.006670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.006670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.006670 (E_RNA) where: Base-Base interactions energy: -94.235 where: short stacking energy: -60.646 Base-Backbone interact. energy: -0.109 local terms energy: -66.663165 where: bonds (distance) C4'-P energy: -11.615 bonds (distance) P-C4' energy: -17.862 flat angles C4'-P-C4' energy: -12.203 flat angles P-C4'-P energy: -7.382 tors. eta vs tors. theta energy: -17.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -131.766308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.766308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.766308 (E_RNA) where: Base-Base interactions energy: -72.323 where: short stacking energy: -39.413 Base-Backbone interact. energy: -0.853 local terms energy: -58.590532 where: bonds (distance) C4'-P energy: -12.671 bonds (distance) P-C4' energy: -16.424 flat angles C4'-P-C4' energy: -12.185 flat angles P-C4'-P energy: -9.741 tors. eta vs tors. theta energy: -7.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -119.067105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.067105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.067105 (E_RNA) where: Base-Base interactions energy: -51.785 where: short stacking energy: -48.856 Base-Backbone interact. energy: -0.004 local terms energy: -67.277579 where: bonds (distance) C4'-P energy: -10.181 bonds (distance) P-C4' energy: -16.869 flat angles C4'-P-C4' energy: -16.927 flat angles P-C4'-P energy: -11.214 tors. eta vs tors. theta energy: -12.087 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: 5, replica: 10 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -104.260332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.260332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.260332 (E_RNA) where: Base-Base interactions energy: -39.958 where: short stacking energy: -38.011 Base-Backbone interact. energy: 1.395 local terms energy: -65.696970 where: bonds (distance) C4'-P energy: -15.305 bonds (distance) P-C4' energy: -15.308 flat angles C4'-P-C4' energy: -16.245 flat angles P-C4'-P energy: -9.209 tors. eta vs tors. theta energy: -9.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -114.542290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.542290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.542290 (E_RNA) where: Base-Base interactions energy: -63.300 where: short stacking energy: -30.636 Base-Backbone interact. energy: 0.008 local terms energy: -51.250128 where: bonds (distance) C4'-P energy: -9.884 bonds (distance) P-C4' energy: -14.786 flat angles C4'-P-C4' energy: -13.462 flat angles P-C4'-P energy: -8.765 tors. eta vs tors. theta energy: -4.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -89.594782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.594782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.594782 (E_RNA) where: Base-Base interactions energy: -36.734 where: short stacking energy: -36.612 Base-Backbone interact. energy: 0.282 local terms energy: -53.142470 where: bonds (distance) C4'-P energy: -11.922 bonds (distance) P-C4' energy: -14.404 flat angles C4'-P-C4' energy: -13.259 flat angles P-C4'-P energy: -5.586 tors. eta vs tors. theta energy: -7.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -98.972430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.972430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.972430 (E_RNA) where: Base-Base interactions energy: -59.260 where: short stacking energy: -29.678 Base-Backbone interact. energy: -0.102 local terms energy: -39.611305 where: bonds (distance) C4'-P energy: -8.892 bonds (distance) P-C4' energy: -9.531 flat angles C4'-P-C4' energy: -12.568 flat angles P-C4'-P energy: -6.467 tors. eta vs tors. theta energy: -2.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -79.901345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.901345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.901345 (E_RNA) where: Base-Base interactions energy: -30.042 where: short stacking energy: -23.052 Base-Backbone interact. energy: -0.494 local terms energy: -49.365081 where: bonds (distance) C4'-P energy: -9.498 bonds (distance) P-C4' energy: -15.765 flat angles C4'-P-C4' energy: -15.051 flat angles P-C4'-P energy: -9.447 tors. eta vs tors. theta energy: 0.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -83.277762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.277762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.277762 (E_RNA) where: Base-Base interactions energy: -27.588 where: short stacking energy: -21.866 Base-Backbone interact. energy: 0.740 local terms energy: -56.429477 where: bonds (distance) C4'-P energy: -12.265 bonds (distance) P-C4' energy: -17.237 flat angles C4'-P-C4' energy: -11.449 flat angles P-C4'-P energy: -13.355 tors. eta vs tors. theta energy: -2.124 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: 2 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -200.183155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.183155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.183155 (E_RNA) where: Base-Base interactions energy: -119.724 where: short stacking energy: -70.791 Base-Backbone interact. energy: -0.013 local terms energy: -80.447013 where: bonds (distance) C4'-P energy: -14.969 bonds (distance) P-C4' energy: -14.775 flat angles C4'-P-C4' energy: -15.301 flat angles P-C4'-P energy: -14.208 tors. eta vs tors. theta energy: -21.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -173.410862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.410862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.410862 (E_RNA) where: Base-Base interactions energy: -113.396 where: short stacking energy: -49.970 Base-Backbone interact. energy: -0.345 local terms energy: -59.669163 where: bonds (distance) C4'-P energy: -13.672 bonds (distance) P-C4' energy: -17.749 flat angles C4'-P-C4' energy: -11.509 flat angles P-C4'-P energy: -5.961 tors. eta vs tors. theta energy: -10.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 121 Temperature: 1.000000 Total energy: -137.088085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.088085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.088085 (E_RNA) where: Base-Base interactions energy: -71.808 where: short stacking energy: -52.488 Base-Backbone interact. energy: 0.461 local terms energy: -65.740901 where: bonds (distance) C4'-P energy: -12.649 bonds (distance) P-C4' energy: -18.182 flat angles C4'-P-C4' energy: -15.301 flat angles P-C4'-P energy: -5.385 tors. eta vs tors. theta energy: -14.224 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: 4, replica: 3 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -114.916473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.916473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.916473 (E_RNA) where: Base-Base interactions energy: -49.631 where: short stacking energy: -46.944 Base-Backbone interact. energy: -0.006 local terms energy: -65.279538 where: bonds (distance) C4'-P energy: -14.239 bonds (distance) P-C4' energy: -17.233 flat angles C4'-P-C4' energy: -12.698 flat angles P-C4'-P energy: -10.026 tors. eta vs tors. theta energy: -11.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -112.567097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.567097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.567097 (E_RNA) where: Base-Base interactions energy: -53.984 where: short stacking energy: -35.944 Base-Backbone interact. energy: -1.506 local terms energy: -57.076950 where: bonds (distance) C4'-P energy: -13.453 bonds (distance) P-C4' energy: -16.733 flat angles C4'-P-C4' energy: -14.805 flat angles P-C4'-P energy: -5.820 tors. eta vs tors. theta energy: -6.265 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: 6, replica: 6 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -118.131101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.131101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.131101 (E_RNA) where: Base-Base interactions energy: -62.691 where: short stacking energy: -44.944 Base-Backbone interact. energy: 0.356 local terms energy: -55.796378 where: bonds (distance) C4'-P energy: -12.861 bonds (distance) P-C4' energy: -14.113 flat angles C4'-P-C4' energy: -12.303 flat angles P-C4'-P energy: -7.696 tors. eta vs tors. theta energy: -8.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -107.254766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.254766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.254766 (E_RNA) where: Base-Base interactions energy: -56.767 where: short stacking energy: -35.144 Base-Backbone interact. energy: -0.621 local terms energy: -49.866010 where: bonds (distance) C4'-P energy: -11.914 bonds (distance) P-C4' energy: -15.551 flat angles C4'-P-C4' energy: -12.334 flat angles P-C4'-P energy: -4.902 tors. eta vs tors. theta energy: -5.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -95.308425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.308425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.308425 (E_RNA) where: Base-Base interactions energy: -35.203 where: short stacking energy: -35.203 Base-Backbone interact. energy: -0.006 local terms energy: -60.100018 where: bonds (distance) C4'-P energy: -7.887 bonds (distance) P-C4' energy: -16.449 flat angles C4'-P-C4' energy: -14.884 flat angles P-C4'-P energy: -9.021 tors. eta vs tors. theta energy: -11.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -91.392599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.392599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.392599 (E_RNA) where: Base-Base interactions energy: -50.478 where: short stacking energy: -28.182 Base-Backbone interact. energy: -0.049 local terms energy: -40.865758 where: bonds (distance) C4'-P energy: -10.667 bonds (distance) P-C4' energy: -13.887 flat angles C4'-P-C4' energy: -2.017 flat angles P-C4'-P energy: -8.842 tors. eta vs tors. theta energy: -5.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -76.002619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.002619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.002619 (E_RNA) where: Base-Base interactions energy: -29.775 where: short stacking energy: -21.366 Base-Backbone interact. energy: -0.028 local terms energy: -46.199056 where: bonds (distance) C4'-P energy: -14.845 bonds (distance) P-C4' energy: -15.336 flat angles C4'-P-C4' energy: -15.226 flat angles P-C4'-P energy: -1.330 tors. eta vs tors. theta energy: 0.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -204.727828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.727828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.727828 (E_RNA) where: Base-Base interactions energy: -121.094 where: short stacking energy: -70.964 Base-Backbone interact. energy: -0.005 local terms energy: -83.628516 where: bonds (distance) C4'-P energy: -16.040 bonds (distance) P-C4' energy: -15.449 flat angles C4'-P-C4' energy: -17.534 flat angles P-C4'-P energy: -11.604 tors. eta vs tors. theta energy: -23.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -168.229365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.229365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.229365 (E_RNA) where: Base-Base interactions energy: -94.644 where: short stacking energy: -60.130 Base-Backbone interact. energy: 0.442 local terms energy: -74.026882 where: bonds (distance) C4'-P energy: -15.820 bonds (distance) P-C4' energy: -17.221 flat angles C4'-P-C4' energy: -14.699 flat angles P-C4'-P energy: -10.610 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: 3, replica: 5 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -143.742331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.742331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.742331 (E_RNA) where: Base-Base interactions energy: -82.295 where: short stacking energy: -39.432 Base-Backbone interact. energy: -0.714 local terms energy: -60.733403 where: bonds (distance) C4'-P energy: -15.055 bonds (distance) P-C4' energy: -14.822 flat angles C4'-P-C4' energy: -17.424 flat angles P-C4'-P energy: -9.000 tors. eta vs tors. theta energy: -4.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -104.626845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.626845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.626845 (E_RNA) where: Base-Base interactions energy: -44.400 where: short stacking energy: -42.248 Base-Backbone interact. energy: -0.024 local terms energy: -60.203355 where: bonds (distance) C4'-P energy: -14.914 bonds (distance) P-C4' energy: -12.967 flat angles C4'-P-C4' energy: -14.348 flat angles P-C4'-P energy: -10.945 tors. eta vs tors. theta energy: -7.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -97.352147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.352147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.352147 (E_RNA) where: Base-Base interactions energy: -40.034 where: short stacking energy: -36.234 Base-Backbone interact. energy: -0.220 local terms energy: -57.098210 where: bonds (distance) C4'-P energy: -13.104 bonds (distance) P-C4' energy: -11.412 flat angles C4'-P-C4' energy: -16.385 flat angles P-C4'-P energy: -10.104 tors. eta vs tors. theta energy: -6.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -105.247480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.247480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.247480 (E_RNA) where: Base-Base interactions energy: -48.544 where: short stacking energy: -39.473 Base-Backbone interact. energy: -0.084 local terms energy: -56.619835 where: bonds (distance) C4'-P energy: -12.146 bonds (distance) P-C4' energy: -17.553 flat angles C4'-P-C4' energy: -12.598 flat angles P-C4'-P energy: -10.992 tors. eta vs tors. theta energy: -3.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -90.324355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.324355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.324355 (E_RNA) where: Base-Base interactions energy: -42.561 where: short stacking energy: -34.668 Base-Backbone interact. energy: -0.115 local terms energy: -47.649124 where: bonds (distance) C4'-P energy: -12.045 bonds (distance) P-C4' energy: -13.917 flat angles C4'-P-C4' energy: -9.896 flat angles P-C4'-P energy: -8.519 tors. eta vs tors. theta energy: -3.270 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: 7 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -84.392883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.392883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.392883 (E_RNA) where: Base-Base interactions energy: -28.767 where: short stacking energy: -22.817 Base-Backbone interact. energy: 0.909 local terms energy: -56.535110 where: bonds (distance) C4'-P energy: -15.477 bonds (distance) P-C4' energy: -14.279 flat angles C4'-P-C4' energy: -16.087 flat angles P-C4'-P energy: -7.961 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: 9, replica: 4 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -75.294236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.294236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.294236 (E_RNA) where: Base-Base interactions energy: -29.922 where: short stacking energy: -18.904 Base-Backbone interact. energy: -1.094 local terms energy: -44.278308 where: bonds (distance) C4'-P energy: -10.224 bonds (distance) P-C4' energy: -14.193 flat angles C4'-P-C4' energy: -15.353 flat angles P-C4'-P energy: -5.556 tors. eta vs tors. theta energy: 1.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -80.035507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.035507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.035507 (E_RNA) where: Base-Base interactions energy: -28.849 where: short stacking energy: -13.198 Base-Backbone interact. energy: -0.582 local terms energy: -50.604226 where: bonds (distance) C4'-P energy: -11.929 bonds (distance) P-C4' energy: -16.146 flat angles C4'-P-C4' energy: -14.803 flat angles P-C4'-P energy: -5.266 tors. eta vs tors. theta energy: -2.461 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: 123 Temperature: 0.900000 Total energy: -203.213477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.213477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.213477 (E_RNA) where: Base-Base interactions energy: -121.345 where: short stacking energy: -71.622 Base-Backbone interact. energy: -1.349 local terms energy: -80.519249 where: bonds (distance) C4'-P energy: -16.198 bonds (distance) P-C4' energy: -14.776 flat angles C4'-P-C4' energy: -16.351 flat angles P-C4'-P energy: -10.125 tors. eta vs tors. theta energy: -23.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -185.025092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.025092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.025092 (E_RNA) where: Base-Base interactions energy: -119.279 where: short stacking energy: -52.742 Base-Backbone interact. energy: -0.118 local terms energy: -65.627684 where: bonds (distance) C4'-P energy: -12.914 bonds (distance) P-C4' energy: -13.922 flat angles C4'-P-C4' energy: -14.373 flat angles P-C4'-P energy: -10.656 tors. eta vs tors. theta energy: -13.763 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: 5 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -150.041185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.041185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.041185 (E_RNA) where: Base-Base interactions energy: -80.719 where: short stacking energy: -46.347 Base-Backbone interact. energy: -0.446 local terms energy: -68.876113 where: bonds (distance) C4'-P energy: -15.870 bonds (distance) P-C4' energy: -16.114 flat angles C4'-P-C4' energy: -13.268 flat angles P-C4'-P energy: -8.219 tors. eta vs tors. theta energy: -15.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -106.191810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.191810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.191810 (E_RNA) where: Base-Base interactions energy: -47.009 where: short stacking energy: -40.875 Base-Backbone interact. energy: 0.202 local terms energy: -59.385176 where: bonds (distance) C4'-P energy: -12.879 bonds (distance) P-C4' energy: -15.660 flat angles C4'-P-C4' energy: -12.490 flat angles P-C4'-P energy: -11.081 tors. eta vs tors. theta energy: -7.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -101.991788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.991788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.991788 (E_RNA) where: Base-Base interactions energy: -50.028 where: short stacking energy: -47.598 Base-Backbone interact. energy: -0.071 local terms energy: -51.892242 where: bonds (distance) C4'-P energy: -13.416 bonds (distance) P-C4' energy: -15.050 flat angles C4'-P-C4' energy: -8.223 flat angles P-C4'-P energy: -9.626 tors. eta vs tors. theta energy: -5.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -98.057717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.057717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.057717 (E_RNA) where: Base-Base interactions energy: -34.684 where: short stacking energy: -24.519 Base-Backbone interact. energy: -0.224 local terms energy: -63.149478 where: bonds (distance) C4'-P energy: -17.212 bonds (distance) P-C4' energy: -16.756 flat angles C4'-P-C4' energy: -19.530 flat angles P-C4'-P energy: -7.629 tors. eta vs tors. theta energy: -2.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -107.727735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.727735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.727735 (E_RNA) where: Base-Base interactions energy: -59.854 where: short stacking energy: -29.614 Base-Backbone interact. energy: -0.195 local terms energy: -47.678991 where: bonds (distance) C4'-P energy: -12.167 bonds (distance) P-C4' energy: -14.378 flat angles C4'-P-C4' energy: -5.426 flat angles P-C4'-P energy: -10.316 tors. eta vs tors. theta energy: -5.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -84.217759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.217759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.217759 (E_RNA) where: Base-Base interactions energy: -30.378 where: short stacking energy: -27.496 Base-Backbone interact. energy: -0.082 local terms energy: -53.757327 where: bonds (distance) C4'-P energy: -13.722 bonds (distance) P-C4' energy: -15.536 flat angles C4'-P-C4' energy: -12.092 flat angles P-C4'-P energy: -4.422 tors. eta vs tors. theta energy: -7.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -86.795235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.795235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.795235 (E_RNA) where: Base-Base interactions energy: -44.143 where: short stacking energy: -19.555 Base-Backbone interact. energy: -0.122 local terms energy: -42.530825 where: bonds (distance) C4'-P energy: -9.841 bonds (distance) P-C4' energy: -15.794 flat angles C4'-P-C4' energy: -9.911 flat angles P-C4'-P energy: -7.375 tors. eta vs tors. theta energy: 0.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -77.990307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.990307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.990307 (E_RNA) where: Base-Base interactions energy: -25.089 where: short stacking energy: -25.089 Base-Backbone interact. energy: -0.227 local terms energy: -52.674345 where: bonds (distance) C4'-P energy: -12.012 bonds (distance) P-C4' energy: -17.320 flat angles C4'-P-C4' energy: -14.220 flat angles P-C4'-P energy: -9.189 tors. eta vs tors. theta energy: 0.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -177.819825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.819825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.819825 (E_RNA) where: Base-Base interactions energy: -107.810 where: short stacking energy: -61.454 Base-Backbone interact. energy: -0.295 local terms energy: -69.714757 where: bonds (distance) C4'-P energy: -16.404 bonds (distance) P-C4' energy: -14.866 flat angles C4'-P-C4' energy: -14.947 flat angles P-C4'-P energy: -8.883 tors. eta vs tors. theta energy: -14.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -199.729077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.729077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.729077 (E_RNA) where: Base-Base interactions energy: -118.290 where: short stacking energy: -70.935 Base-Backbone interact. energy: -0.004 local terms energy: -81.435123 where: bonds (distance) C4'-P energy: -15.482 bonds (distance) P-C4' energy: -16.507 flat angles C4'-P-C4' energy: -16.724 flat angles P-C4'-P energy: -12.312 tors. eta vs tors. theta energy: -20.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -151.224432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.224432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.224432 (E_RNA) where: Base-Base interactions energy: -87.595 where: short stacking energy: -46.050 Base-Backbone interact. energy: 0.016 local terms energy: -63.645906 where: bonds (distance) C4'-P energy: -7.884 bonds (distance) P-C4' energy: -15.671 flat angles C4'-P-C4' energy: -13.349 flat angles P-C4'-P energy: -9.884 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: 4, replica: 6 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -106.035334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.035334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.035334 (E_RNA) where: Base-Base interactions energy: -41.570 where: short stacking energy: -41.570 Base-Backbone interact. energy: -0.117 local terms energy: -64.348169 where: bonds (distance) C4'-P energy: -15.461 bonds (distance) P-C4' energy: -16.297 flat angles C4'-P-C4' energy: -12.197 flat angles P-C4'-P energy: -8.124 tors. eta vs tors. theta energy: -12.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -107.764386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.764386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.764386 (E_RNA) where: Base-Base interactions energy: -53.972 where: short stacking energy: -32.969 Base-Backbone interact. energy: -1.322 local terms energy: -52.470760 where: bonds (distance) C4'-P energy: -16.048 bonds (distance) P-C4' energy: -15.266 flat angles C4'-P-C4' energy: -9.908 flat angles P-C4'-P energy: -6.666 tors. eta vs tors. theta energy: -4.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -105.290730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.290730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.290730 (E_RNA) where: Base-Base interactions energy: -43.883 where: short stacking energy: -37.092 Base-Backbone interact. energy: -0.241 local terms energy: -61.167498 where: bonds (distance) C4'-P energy: -12.707 bonds (distance) P-C4' energy: -16.777 flat angles C4'-P-C4' energy: -12.144 flat angles P-C4'-P energy: -8.131 tors. eta vs tors. theta energy: -11.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -103.402454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.402454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.402454 (E_RNA) where: Base-Base interactions energy: -47.323 where: short stacking energy: -25.813 Base-Backbone interact. energy: -0.247 local terms energy: -55.832657 where: bonds (distance) C4'-P energy: -11.407 bonds (distance) P-C4' energy: -16.322 flat angles C4'-P-C4' energy: -14.616 flat angles P-C4'-P energy: -11.417 tors. eta vs tors. theta energy: -2.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -83.739994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.739994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.739994 (E_RNA) where: Base-Base interactions energy: -32.907 where: short stacking energy: -29.670 Base-Backbone interact. energy: -0.334 local terms energy: -50.498390 where: bonds (distance) C4'-P energy: -13.051 bonds (distance) P-C4' energy: -16.924 flat angles C4'-P-C4' energy: -8.725 flat angles P-C4'-P energy: -10.192 tors. eta vs tors. theta energy: -1.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -80.364740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.364740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.364740 (E_RNA) where: Base-Base interactions energy: -28.485 where: short stacking energy: -26.506 Base-Backbone interact. energy: -0.488 local terms energy: -51.392050 where: bonds (distance) C4'-P energy: -11.924 bonds (distance) P-C4' energy: -13.151 flat angles C4'-P-C4' energy: -10.716 flat angles P-C4'-P energy: -9.917 tors. eta vs tors. theta energy: -5.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -70.293521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -70.293521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -70.293521 (E_RNA) where: Base-Base interactions energy: -24.879 where: short stacking energy: -23.906 Base-Backbone interact. energy: -0.133 local terms energy: -45.282074 where: bonds (distance) C4'-P energy: -12.356 bonds (distance) P-C4' energy: -12.450 flat angles C4'-P-C4' energy: -13.353 flat angles P-C4'-P energy: -4.101 tors. eta vs tors. theta energy: -3.022 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: 1 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -190.301934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.301934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.301934 (E_RNA) where: Base-Base interactions energy: -123.138 where: short stacking energy: -73.267 Base-Backbone interact. energy: -0.481 local terms energy: -66.682936 where: bonds (distance) C4'-P energy: -13.663 bonds (distance) P-C4' energy: -13.035 flat angles C4'-P-C4' energy: -16.416 flat angles P-C4'-P energy: -8.231 tors. eta vs tors. theta energy: -15.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -192.598043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.598043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.598043 (E_RNA) where: Base-Base interactions energy: -121.584 where: short stacking energy: -67.484 Base-Backbone interact. energy: -0.198 local terms energy: -70.816531 where: bonds (distance) C4'-P energy: -15.357 bonds (distance) P-C4' energy: -6.254 flat angles C4'-P-C4' energy: -19.054 flat angles P-C4'-P energy: -9.944 tors. eta vs tors. theta energy: -20.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -120.265818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.265818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.265818 (E_RNA) where: Base-Base interactions energy: -56.093 where: short stacking energy: -46.999 Base-Backbone interact. energy: -0.269 local terms energy: -63.904282 where: bonds (distance) C4'-P energy: -16.508 bonds (distance) P-C4' energy: -16.216 flat angles C4'-P-C4' energy: -12.164 flat angles P-C4'-P energy: -8.857 tors. eta vs tors. theta energy: -10.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -144.806552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.806552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.806552 (E_RNA) where: Base-Base interactions energy: -78.399 where: short stacking energy: -51.578 Base-Backbone interact. energy: -0.099 local terms energy: -66.308166 where: bonds (distance) C4'-P energy: -11.563 bonds (distance) P-C4' energy: -17.770 flat angles C4'-P-C4' energy: -12.820 flat angles P-C4'-P energy: -13.490 tors. eta vs tors. theta energy: -10.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -100.513003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.513003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.513003 (E_RNA) where: Base-Base interactions energy: -44.186 where: short stacking energy: -44.186 Base-Backbone interact. energy: -0.135 local terms energy: -56.191752 where: bonds (distance) C4'-P energy: -14.823 bonds (distance) P-C4' energy: -11.800 flat angles C4'-P-C4' energy: -11.348 flat angles P-C4'-P energy: -8.187 tors. eta vs tors. theta energy: -10.033 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: 125 Temperature: 1.150000 Total energy: -95.611173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.611173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.611173 (E_RNA) where: Base-Base interactions energy: -34.173 where: short stacking energy: -32.590 Base-Backbone interact. energy: -0.154 local terms energy: -61.283986 where: bonds (distance) C4'-P energy: -15.809 bonds (distance) P-C4' energy: -17.989 flat angles C4'-P-C4' energy: -11.038 flat angles P-C4'-P energy: -9.091 tors. eta vs tors. theta energy: -7.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -86.908319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.908319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.908319 (E_RNA) where: Base-Base interactions energy: -36.952 where: short stacking energy: -30.165 Base-Backbone interact. energy: 0.501 local terms energy: -50.456847 where: bonds (distance) C4'-P energy: -12.397 bonds (distance) P-C4' energy: -12.631 flat angles C4'-P-C4' energy: -14.001 flat angles P-C4'-P energy: -10.870 tors. eta vs tors. theta energy: -0.559 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: 8 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -96.340266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.340266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.340266 (E_RNA) where: Base-Base interactions energy: -44.251 where: short stacking energy: -35.086 Base-Backbone interact. energy: 4.339 local terms energy: -56.428703 where: bonds (distance) C4'-P energy: -13.255 bonds (distance) P-C4' energy: -17.752 flat angles C4'-P-C4' energy: -12.964 flat angles P-C4'-P energy: -5.883 tors. eta vs tors. theta energy: -6.575 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: 4 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -75.804687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.804687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.804687 (E_RNA) where: Base-Base interactions energy: -31.479 where: short stacking energy: -12.046 Base-Backbone interact. energy: -0.654 local terms energy: -43.671965 where: bonds (distance) C4'-P energy: -13.357 bonds (distance) P-C4' energy: -14.402 flat angles C4'-P-C4' energy: -13.881 flat angles P-C4'-P energy: -3.987 tors. eta vs tors. theta energy: 1.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -92.725567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.725567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.725567 (E_RNA) where: Base-Base interactions energy: -46.743 where: short stacking energy: -24.672 Base-Backbone interact. energy: -0.208 local terms energy: -45.774152 where: bonds (distance) C4'-P energy: -15.070 bonds (distance) P-C4' energy: -5.439 flat angles C4'-P-C4' energy: -9.227 flat angles P-C4'-P energy: -11.390 tors. eta vs tors. theta energy: -4.648 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: 2 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -203.364929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.364929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.364929 (E_RNA) where: Base-Base interactions energy: -120.952 where: short stacking energy: -75.620 Base-Backbone interact. energy: -0.007 local terms energy: -82.405994 where: bonds (distance) C4'-P energy: -16.752 bonds (distance) P-C4' energy: -15.825 flat angles C4'-P-C4' energy: -17.300 flat angles P-C4'-P energy: -9.696 tors. eta vs tors. theta energy: -22.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -190.053051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.053051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.053051 (E_RNA) where: Base-Base interactions energy: -116.130 where: short stacking energy: -63.864 Base-Backbone interact. energy: -0.123 local terms energy: -73.799696 where: bonds (distance) C4'-P energy: -9.594 bonds (distance) P-C4' energy: -14.839 flat angles C4'-P-C4' energy: -17.136 flat angles P-C4'-P energy: -12.912 tors. eta vs tors. theta energy: -19.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -135.726210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.726210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.726210 (E_RNA) where: Base-Base interactions energy: -75.356 where: short stacking energy: -38.353 Base-Backbone interact. energy: -0.298 local terms energy: -60.072324 where: bonds (distance) C4'-P energy: -18.412 bonds (distance) P-C4' energy: -16.667 flat angles C4'-P-C4' energy: -13.320 flat angles P-C4'-P energy: -4.536 tors. eta vs tors. theta energy: -7.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -107.351994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.351994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.351994 (E_RNA) where: Base-Base interactions energy: -47.290 where: short stacking energy: -47.290 Base-Backbone interact. energy: -0.177 local terms energy: -59.885292 where: bonds (distance) C4'-P energy: -13.589 bonds (distance) P-C4' energy: -12.000 flat angles C4'-P-C4' energy: -14.102 flat angles P-C4'-P energy: -7.294 tors. eta vs tors. theta energy: -12.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -91.809148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.809148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.809148 (E_RNA) where: Base-Base interactions energy: -33.013 where: short stacking energy: -28.381 Base-Backbone interact. energy: -0.259 local terms energy: -58.537270 where: bonds (distance) C4'-P energy: -14.397 bonds (distance) P-C4' energy: -17.026 flat angles C4'-P-C4' energy: -10.787 flat angles P-C4'-P energy: -13.984 tors. eta vs tors. theta energy: -2.345 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: 6 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -100.269335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.269335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.269335 (E_RNA) where: Base-Base interactions energy: -43.902 where: short stacking energy: -43.622 Base-Backbone interact. energy: -0.186 local terms energy: -56.181794 where: bonds (distance) C4'-P energy: -11.590 bonds (distance) P-C4' energy: -15.466 flat angles C4'-P-C4' energy: -7.468 flat angles P-C4'-P energy: -9.320 tors. eta vs tors. theta energy: -12.338 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: 8 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -92.506332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.506332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.506332 (E_RNA) where: Base-Base interactions energy: -39.994 where: short stacking energy: -38.181 Base-Backbone interact. energy: -0.072 local terms energy: -52.440626 where: bonds (distance) C4'-P energy: -12.061 bonds (distance) P-C4' energy: -14.197 flat angles C4'-P-C4' energy: -10.431 flat angles P-C4'-P energy: -6.104 tors. eta vs tors. theta energy: -9.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -85.870567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.870567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.870567 (E_RNA) where: Base-Base interactions energy: -28.833 where: short stacking energy: -28.802 Base-Backbone interact. energy: 0.433 local terms energy: -57.470575 where: bonds (distance) C4'-P energy: -12.277 bonds (distance) P-C4' energy: -18.863 flat angles C4'-P-C4' energy: -15.244 flat angles P-C4'-P energy: -9.412 tors. eta vs tors. theta energy: -1.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -106.873646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.873646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.873646 (E_RNA) where: Base-Base interactions energy: -53.369 where: short stacking energy: -34.663 Base-Backbone interact. energy: -0.261 local terms energy: -53.243698 where: bonds (distance) C4'-P energy: -10.828 bonds (distance) P-C4' energy: -15.776 flat angles C4'-P-C4' energy: -13.131 flat angles P-C4'-P energy: -6.715 tors. eta vs tors. theta energy: -6.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -77.819505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.819505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.819505 (E_RNA) where: Base-Base interactions energy: -28.096 where: short stacking energy: -23.149 Base-Backbone interact. energy: -0.717 local terms energy: -49.006503 where: bonds (distance) C4'-P energy: -16.599 bonds (distance) P-C4' energy: -15.645 flat angles C4'-P-C4' energy: -10.640 flat angles P-C4'-P energy: -7.696 tors. eta vs tors. theta energy: 1.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -201.489626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.489626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.489626 (E_RNA) where: Base-Base interactions energy: -119.616 where: short stacking energy: -75.839 Base-Backbone interact. energy: -0.002 local terms energy: -81.871124 where: bonds (distance) C4'-P energy: -16.566 bonds (distance) P-C4' energy: -15.311 flat angles C4'-P-C4' energy: -15.969 flat angles P-C4'-P energy: -11.789 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: 2, replica: 1 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -185.230630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.230630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.230630 (E_RNA) where: Base-Base interactions energy: -113.331 where: short stacking energy: -59.425 Base-Backbone interact. energy: 0.119 local terms energy: -72.018357 where: bonds (distance) C4'-P energy: -12.541 bonds (distance) P-C4' energy: -17.150 flat angles C4'-P-C4' energy: -15.876 flat angles P-C4'-P energy: -12.914 tors. eta vs tors. theta energy: -13.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -139.195465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.195465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.195465 (E_RNA) where: Base-Base interactions energy: -79.578 where: short stacking energy: -45.332 Base-Backbone interact. energy: -0.872 local terms energy: -58.745514 where: bonds (distance) C4'-P energy: -15.152 bonds (distance) P-C4' energy: -13.951 flat angles C4'-P-C4' energy: -12.692 flat angles P-C4'-P energy: -9.747 tors. eta vs tors. theta energy: -7.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -139.009156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.009156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.009156 (E_RNA) where: Base-Base interactions energy: -80.746 where: short stacking energy: -43.069 Base-Backbone interact. energy: -0.218 local terms energy: -58.045231 where: bonds (distance) C4'-P energy: -16.509 bonds (distance) P-C4' energy: -13.296 flat angles C4'-P-C4' energy: -13.268 flat angles P-C4'-P energy: -7.815 tors. eta vs tors. theta energy: -7.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -103.868020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.868020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.868020 (E_RNA) where: Base-Base interactions energy: -41.428 where: short stacking energy: -41.289 Base-Backbone interact. energy: 0.346 local terms energy: -62.785735 where: bonds (distance) C4'-P energy: -14.682 bonds (distance) P-C4' energy: -17.531 flat angles C4'-P-C4' energy: -15.383 flat angles P-C4'-P energy: -6.839 tors. eta vs tors. theta energy: -8.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -99.149515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.149515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.149515 (E_RNA) where: Base-Base interactions energy: -38.174 where: short stacking energy: -29.003 Base-Backbone interact. energy: -0.654 local terms energy: -60.320873 where: bonds (distance) C4'-P energy: -14.050 bonds (distance) P-C4' energy: -16.298 flat angles C4'-P-C4' energy: -12.056 flat angles P-C4'-P energy: -10.673 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: 7, replica: 6 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -91.369034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.369034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.369034 (E_RNA) where: Base-Base interactions energy: -50.221 where: short stacking energy: -34.351 Base-Backbone interact. energy: -0.272 local terms energy: -40.876397 where: bonds (distance) C4'-P energy: -8.862 bonds (distance) P-C4' energy: -15.802 flat angles C4'-P-C4' energy: -6.085 flat angles P-C4'-P energy: -7.679 tors. eta vs tors. theta energy: -2.449 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: 3 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -91.306699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.306699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.306699 (E_RNA) where: Base-Base interactions energy: -37.086 where: short stacking energy: -27.539 Base-Backbone interact. energy: -0.013 local terms energy: -54.206902 where: bonds (distance) C4'-P energy: -15.452 bonds (distance) P-C4' energy: -15.692 flat angles C4'-P-C4' energy: -11.870 flat angles P-C4'-P energy: -10.741 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: 127 Temperature: 1.300000 Total energy: -84.412784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.412784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.412784 (E_RNA) where: Base-Base interactions energy: -35.799 where: short stacking energy: -34.232 Base-Backbone interact. energy: -0.071 local terms energy: -48.542251 where: bonds (distance) C4'-P energy: -14.256 bonds (distance) P-C4' energy: -8.595 flat angles C4'-P-C4' energy: -10.096 flat angles P-C4'-P energy: -5.527 tors. eta vs tors. theta energy: -10.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -73.862652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.862652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.862652 (E_RNA) where: Base-Base interactions energy: -29.050 where: short stacking energy: -17.206 Base-Backbone interact. energy: -0.545 local terms energy: -44.267738 where: bonds (distance) C4'-P energy: -9.425 bonds (distance) P-C4' energy: -10.896 flat angles C4'-P-C4' energy: -12.436 flat angles P-C4'-P energy: -6.870 tors. eta vs tors. theta energy: -4.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -201.465576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.465576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.465576 (E_RNA) where: Base-Base interactions energy: -125.608 where: short stacking energy: -68.893 Base-Backbone interact. energy: -0.011 local terms energy: -75.846928 where: bonds (distance) C4'-P energy: -16.106 bonds (distance) P-C4' energy: -16.149 flat angles C4'-P-C4' energy: -17.481 flat angles P-C4'-P energy: -8.832 tors. eta vs tors. theta energy: -17.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -183.457198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.457198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.457198 (E_RNA) where: Base-Base interactions energy: -113.251 where: short stacking energy: -57.862 Base-Backbone interact. energy: -0.077 local terms energy: -70.128971 where: bonds (distance) C4'-P energy: -10.995 bonds (distance) P-C4' energy: -19.166 flat angles C4'-P-C4' energy: -16.285 flat angles P-C4'-P energy: -8.436 tors. eta vs tors. theta energy: -15.248 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: 10 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -141.000318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.000318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.000318 (E_RNA) where: Base-Base interactions energy: -71.718 where: short stacking energy: -44.007 Base-Backbone interact. energy: 0.057 local terms energy: -69.339205 where: bonds (distance) C4'-P energy: -16.404 bonds (distance) P-C4' energy: -16.526 flat angles C4'-P-C4' energy: -14.163 flat angles P-C4'-P energy: -8.620 tors. eta vs tors. theta energy: -13.627 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: 9 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -146.003844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.003844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.003844 (E_RNA) where: Base-Base interactions energy: -84.386 where: short stacking energy: -41.417 Base-Backbone interact. energy: -1.495 local terms energy: -60.122309 where: bonds (distance) C4'-P energy: -13.128 bonds (distance) P-C4' energy: -14.765 flat angles C4'-P-C4' energy: -10.724 flat angles P-C4'-P energy: -13.257 tors. eta vs tors. theta energy: -8.249 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: 8 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -111.689805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.689805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.689805 (E_RNA) where: Base-Base interactions energy: -44.817 where: short stacking energy: -39.791 Base-Backbone interact. energy: -0.114 local terms energy: -66.758813 where: bonds (distance) C4'-P energy: -14.860 bonds (distance) P-C4' energy: -16.580 flat angles C4'-P-C4' energy: -16.553 flat angles P-C4'-P energy: -9.038 tors. eta vs tors. theta energy: -9.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -97.835731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.835731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.835731 (E_RNA) where: Base-Base interactions energy: -46.769 where: short stacking energy: -21.010 Base-Backbone interact. energy: -0.132 local terms energy: -50.934403 where: bonds (distance) C4'-P energy: -13.924 bonds (distance) P-C4' energy: -12.569 flat angles C4'-P-C4' energy: -15.367 flat angles P-C4'-P energy: -6.099 tors. eta vs tors. theta energy: -2.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -86.316466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.316466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.316466 (E_RNA) where: Base-Base interactions energy: -27.899 where: short stacking energy: -23.837 Base-Backbone interact. energy: -0.107 local terms energy: -58.309924 where: bonds (distance) C4'-P energy: -14.346 bonds (distance) P-C4' energy: -16.058 flat angles C4'-P-C4' energy: -12.186 flat angles P-C4'-P energy: -11.924 tors. eta vs tors. theta energy: -3.797 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: 6 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -89.504429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.504429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.504429 (E_RNA) where: Base-Base interactions energy: -39.989 where: short stacking energy: -16.792 Base-Backbone interact. energy: -0.368 local terms energy: -49.147233 where: bonds (distance) C4'-P energy: -15.456 bonds (distance) P-C4' energy: -13.694 flat angles C4'-P-C4' energy: -12.760 flat angles P-C4'-P energy: -6.429 tors. eta vs tors. theta energy: -0.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -86.964749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.964749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.964749 (E_RNA) where: Base-Base interactions energy: -37.655 where: short stacking energy: -33.763 Base-Backbone interact. energy: -0.179 local terms energy: -49.131333 where: bonds (distance) C4'-P energy: -8.882 bonds (distance) P-C4' energy: -15.439 flat angles C4'-P-C4' energy: -14.987 flat angles P-C4'-P energy: -5.839 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: 10, replica: 7 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -73.589095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.589095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.589095 (E_RNA) where: Base-Base interactions energy: -25.142 where: short stacking energy: -19.941 Base-Backbone interact. energy: -2.371 local terms energy: -46.075751 where: bonds (distance) C4'-P energy: -11.557 bonds (distance) P-C4' energy: -11.265 flat angles C4'-P-C4' energy: -13.990 flat angles P-C4'-P energy: -10.705 tors. eta vs tors. theta energy: 1.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -208.013285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.013285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.013285 (E_RNA) where: Base-Base interactions energy: -124.474 where: short stacking energy: -73.166 Base-Backbone interact. energy: -0.125 local terms energy: -83.414660 where: bonds (distance) C4'-P energy: -16.699 bonds (distance) P-C4' energy: -17.191 flat angles C4'-P-C4' energy: -16.471 flat angles P-C4'-P energy: -12.777 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: 129 Temperature: 0.950000 Total energy: -194.445029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.445029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.445029 (E_RNA) where: Base-Base interactions energy: -127.655 where: short stacking energy: -53.147 Base-Backbone interact. energy: 0.759 local terms energy: -67.549040 where: bonds (distance) C4'-P energy: -13.039 bonds (distance) P-C4' energy: -15.427 flat angles C4'-P-C4' energy: -15.717 flat angles P-C4'-P energy: -11.517 tors. eta vs tors. theta energy: -11.850 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: 10 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -148.856568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.856568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.856568 (E_RNA) where: Base-Base interactions energy: -79.229 where: short stacking energy: -52.629 Base-Backbone interact. energy: -0.007 local terms energy: -69.621117 where: bonds (distance) C4'-P energy: -14.891 bonds (distance) P-C4' energy: -14.174 flat angles C4'-P-C4' energy: -13.230 flat angles P-C4'-P energy: -14.212 tors. eta vs tors. theta energy: -13.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -117.333982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.333982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.333982 (E_RNA) where: Base-Base interactions energy: -49.027 where: short stacking energy: -39.107 Base-Backbone interact. energy: -0.164 local terms energy: -68.143530 where: bonds (distance) C4'-P energy: -15.481 bonds (distance) P-C4' energy: -16.895 flat angles C4'-P-C4' energy: -18.320 flat angles P-C4'-P energy: -9.709 tors. eta vs tors. theta energy: -7.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -105.345998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.345998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.345998 (E_RNA) where: Base-Base interactions energy: -50.134 where: short stacking energy: -30.367 Base-Backbone interact. energy: -0.249 local terms energy: -54.962580 where: bonds (distance) C4'-P energy: -13.428 bonds (distance) P-C4' energy: -16.533 flat angles C4'-P-C4' energy: -14.143 flat angles P-C4'-P energy: -10.168 tors. eta vs tors. theta energy: -0.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -101.014883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.014883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.014883 (E_RNA) where: Base-Base interactions energy: -45.531 where: short stacking energy: -44.784 Base-Backbone interact. energy: -0.103 local terms energy: -55.380793 where: bonds (distance) C4'-P energy: -11.876 bonds (distance) P-C4' energy: -13.366 flat angles C4'-P-C4' energy: -14.492 flat angles P-C4'-P energy: -3.844 tors. eta vs tors. theta energy: -11.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -91.108172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.108172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.108172 (E_RNA) where: Base-Base interactions energy: -46.532 where: short stacking energy: -27.370 Base-Backbone interact. energy: 0.337 local terms energy: -44.913226 where: bonds (distance) C4'-P energy: -15.286 bonds (distance) P-C4' energy: -12.292 flat angles C4'-P-C4' energy: -9.542 flat angles P-C4'-P energy: -9.129 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: 8, replica: 4 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -91.137055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.137055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.137055 (E_RNA) where: Base-Base interactions energy: -32.129 where: short stacking energy: -32.129 Base-Backbone interact. energy: 0.997 local terms energy: -60.004939 where: bonds (distance) C4'-P energy: -10.020 bonds (distance) P-C4' energy: -17.355 flat angles C4'-P-C4' energy: -14.804 flat angles P-C4'-P energy: -14.022 tors. eta vs tors. theta energy: -3.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -80.813092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.813092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.813092 (E_RNA) where: Base-Base interactions energy: -34.266 where: short stacking energy: -33.306 Base-Backbone interact. energy: 0.731 local terms energy: -47.278322 where: bonds (distance) C4'-P energy: -12.807 bonds (distance) P-C4' energy: -11.741 flat angles C4'-P-C4' energy: -15.014 flat angles P-C4'-P energy: -4.808 tors. eta vs tors. theta energy: -2.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -83.406722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.406722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.406722 (E_RNA) where: Base-Base interactions energy: -29.125 where: short stacking energy: -21.966 Base-Backbone interact. energy: -0.285 local terms energy: -53.996937 where: bonds (distance) C4'-P energy: -10.239 bonds (distance) P-C4' energy: -16.648 flat angles C4'-P-C4' energy: -13.666 flat angles P-C4'-P energy: -9.277 tors. eta vs tors. theta energy: -4.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -193.278490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.278490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.278490 (E_RNA) where: Base-Base interactions energy: -120.279 where: short stacking energy: -68.705 Base-Backbone interact. energy: -0.004 local terms energy: -72.996199 where: bonds (distance) C4'-P energy: -15.870 bonds (distance) P-C4' energy: -12.659 flat angles C4'-P-C4' energy: -13.771 flat angles P-C4'-P energy: -10.012 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: 2, replica: 1 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -188.342462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.342462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.342462 (E_RNA) where: Base-Base interactions energy: -117.140 where: short stacking energy: -63.151 Base-Backbone interact. energy: -0.020 local terms energy: -71.182140 where: bonds (distance) C4'-P energy: -9.334 bonds (distance) P-C4' energy: -17.505 flat angles C4'-P-C4' energy: -16.470 flat angles P-C4'-P energy: -10.177 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: 3, replica: 9 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -141.465444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.465444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.465444 (E_RNA) where: Base-Base interactions energy: -76.157 where: short stacking energy: -44.060 Base-Backbone interact. energy: -0.220 local terms energy: -65.088085 where: bonds (distance) C4'-P energy: -10.998 bonds (distance) P-C4' energy: -17.974 flat angles C4'-P-C4' energy: -15.233 flat angles P-C4'-P energy: -10.172 tors. eta vs tors. theta energy: -10.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -134.641381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.641381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.641381 (E_RNA) where: Base-Base interactions energy: -74.840 where: short stacking energy: -43.577 Base-Backbone interact. energy: -0.009 local terms energy: -59.792068 where: bonds (distance) C4'-P energy: -12.841 bonds (distance) P-C4' energy: -17.802 flat angles C4'-P-C4' energy: -16.674 flat angles P-C4'-P energy: -6.275 tors. eta vs tors. theta energy: -6.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -120.700740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.700740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.700740 (E_RNA) where: Base-Base interactions energy: -54.679 where: short stacking energy: -54.679 Base-Backbone interact. energy: -0.058 local terms energy: -65.963473 where: bonds (distance) C4'-P energy: -14.735 bonds (distance) P-C4' energy: -9.788 flat angles C4'-P-C4' energy: -14.933 flat angles P-C4'-P energy: -11.131 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: 8 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -92.256909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.256909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.256909 (E_RNA) where: Base-Base interactions energy: -31.245 where: short stacking energy: -31.245 Base-Backbone interact. energy: -1.050 local terms energy: -59.962099 where: bonds (distance) C4'-P energy: -11.117 bonds (distance) P-C4' energy: -17.491 flat angles C4'-P-C4' energy: -12.954 flat angles P-C4'-P energy: -9.312 tors. eta vs tors. theta energy: -9.087 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: 4 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -94.990046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.990046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.990046 (E_RNA) where: Base-Base interactions energy: -37.002 where: short stacking energy: -36.438 Base-Backbone interact. energy: -0.170 local terms energy: -57.817934 where: bonds (distance) C4'-P energy: -14.174 bonds (distance) P-C4' energy: -17.069 flat angles C4'-P-C4' energy: -11.084 flat angles P-C4'-P energy: -10.273 tors. eta vs tors. theta energy: -5.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -81.197739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.197739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.197739 (E_RNA) where: Base-Base interactions energy: -37.853 where: short stacking energy: -24.089 Base-Backbone interact. energy: -0.232 local terms energy: -43.112739 where: bonds (distance) C4'-P energy: -14.584 bonds (distance) P-C4' energy: -14.764 flat angles C4'-P-C4' energy: -8.641 flat angles P-C4'-P energy: -5.514 tors. eta vs tors. theta energy: 0.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -97.619077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.619077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.619077 (E_RNA) where: Base-Base interactions energy: -41.681 where: short stacking energy: -23.778 Base-Backbone interact. energy: 0.847 local terms energy: -56.784759 where: bonds (distance) C4'-P energy: -12.017 bonds (distance) P-C4' energy: -13.842 flat angles C4'-P-C4' energy: -12.548 flat angles P-C4'-P energy: -9.198 tors. eta vs tors. theta energy: -9.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -81.643968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.643968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.643968 (E_RNA) where: Base-Base interactions energy: -32.636 where: short stacking energy: -26.949 Base-Backbone interact. energy: -0.202 local terms energy: -48.805411 where: bonds (distance) C4'-P energy: -15.121 bonds (distance) P-C4' energy: -15.753 flat angles C4'-P-C4' energy: -7.924 flat angles P-C4'-P energy: -8.359 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: 1, replica: 2 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -205.761108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.761108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.761108 (E_RNA) where: Base-Base interactions energy: -127.609 where: short stacking energy: -77.924 Base-Backbone interact. energy: -0.111 local terms energy: -78.040831 where: bonds (distance) C4'-P energy: -14.497 bonds (distance) P-C4' energy: -13.993 flat angles C4'-P-C4' energy: -18.036 flat angles P-C4'-P energy: -9.016 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: 1 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -185.952847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.952847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.952847 (E_RNA) where: Base-Base interactions energy: -116.615 where: short stacking energy: -56.539 Base-Backbone interact. energy: -0.200 local terms energy: -69.138153 where: bonds (distance) C4'-P energy: -14.476 bonds (distance) P-C4' energy: -18.150 flat angles C4'-P-C4' energy: -15.548 flat angles P-C4'-P energy: -8.702 tors. eta vs tors. theta energy: -12.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -127.899724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.899724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.899724 (E_RNA) where: Base-Base interactions energy: -62.821 where: short stacking energy: -39.152 Base-Backbone interact. energy: -0.160 local terms energy: -64.918222 where: bonds (distance) C4'-P energy: -12.890 bonds (distance) P-C4' energy: -15.920 flat angles C4'-P-C4' energy: -13.283 flat angles P-C4'-P energy: -11.650 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: 4, replica: 3 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -114.088609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.088609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.088609 (E_RNA) where: Base-Base interactions energy: -46.251 where: short stacking energy: -47.751 Base-Backbone interact. energy: -0.045 local terms energy: -67.792174 where: bonds (distance) C4'-P energy: -13.652 bonds (distance) P-C4' energy: -17.629 flat angles C4'-P-C4' energy: -13.098 flat angles P-C4'-P energy: -7.864 tors. eta vs tors. theta energy: -15.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -127.427476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.427476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.427476 (E_RNA) where: Base-Base interactions energy: -63.846 where: short stacking energy: -37.198 Base-Backbone interact. energy: -0.825 local terms energy: -62.756176 where: bonds (distance) C4'-P energy: -13.221 bonds (distance) P-C4' energy: -15.404 flat angles C4'-P-C4' energy: -14.221 flat angles P-C4'-P energy: -8.440 tors. eta vs tors. theta energy: -11.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -102.451607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.451607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.451607 (E_RNA) where: Base-Base interactions energy: -43.054 where: short stacking energy: -34.295 Base-Backbone interact. energy: -0.126 local terms energy: -59.271960 where: bonds (distance) C4'-P energy: -14.699 bonds (distance) P-C4' energy: -14.879 flat angles C4'-P-C4' energy: -11.233 flat angles P-C4'-P energy: -11.618 tors. eta vs tors. theta energy: -6.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -95.759363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.759363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.759363 (E_RNA) where: Base-Base interactions energy: -48.654 where: short stacking energy: -35.335 Base-Backbone interact. energy: -0.525 local terms energy: -46.581015 where: bonds (distance) C4'-P energy: -9.462 bonds (distance) P-C4' energy: -10.503 flat angles C4'-P-C4' energy: -10.717 flat angles P-C4'-P energy: -8.649 tors. eta vs tors. theta energy: -7.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -100.848737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.848737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.848737 (E_RNA) where: Base-Base interactions energy: -44.159 where: short stacking energy: -29.933 Base-Backbone interact. energy: 0.276 local terms energy: -56.965734 where: bonds (distance) C4'-P energy: -16.033 bonds (distance) P-C4' energy: -11.108 flat angles C4'-P-C4' energy: -11.418 flat angles P-C4'-P energy: -8.658 tors. eta vs tors. theta energy: -9.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -101.177792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.177792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.177792 (E_RNA) where: Base-Base interactions energy: -51.637 where: short stacking energy: -24.473 Base-Backbone interact. energy: 0.288 local terms energy: -49.829309 where: bonds (distance) C4'-P energy: -16.545 bonds (distance) P-C4' energy: -9.114 flat angles C4'-P-C4' energy: -13.700 flat angles P-C4'-P energy: -7.467 tors. eta vs tors. theta energy: -3.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -75.148051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.148051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.148051 (E_RNA) where: Base-Base interactions energy: -27.799 where: short stacking energy: -24.980 Base-Backbone interact. energy: 3.740 local terms energy: -51.088581 where: bonds (distance) C4'-P energy: -12.102 bonds (distance) P-C4' energy: -16.228 flat angles C4'-P-C4' energy: -11.367 flat angles P-C4'-P energy: -10.121 tors. eta vs tors. theta energy: -1.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -193.989239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.989239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.989239 (E_RNA) where: Base-Base interactions energy: -119.363 where: short stacking energy: -73.100 Base-Backbone interact. energy: 2.564 local terms energy: -77.189908 where: bonds (distance) C4'-P energy: -12.432 bonds (distance) P-C4' energy: -15.751 flat angles C4'-P-C4' energy: -16.637 flat angles P-C4'-P energy: -12.545 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: 2, replica: 1 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -177.239844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.239844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.239844 (E_RNA) where: Base-Base interactions energy: -107.431 where: short stacking energy: -61.645 Base-Backbone interact. energy: -0.295 local terms energy: -69.514225 where: bonds (distance) C4'-P energy: -10.944 bonds (distance) P-C4' energy: -16.905 flat angles C4'-P-C4' energy: -14.730 flat angles P-C4'-P energy: -10.345 tors. eta vs tors. theta energy: -16.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -112.528438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.528438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.528438 (E_RNA) where: Base-Base interactions energy: -40.268 where: short stacking energy: -40.268 Base-Backbone interact. energy: -0.001 local terms energy: -72.259839 where: bonds (distance) C4'-P energy: -17.559 bonds (distance) P-C4' energy: -17.921 flat angles C4'-P-C4' energy: -14.508 flat angles P-C4'-P energy: -9.907 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: 4, replica: 9 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -108.784353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.784353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.784353 (E_RNA) where: Base-Base interactions energy: -50.121 where: short stacking energy: -48.985 Base-Backbone interact. energy: -0.132 local terms energy: -58.531085 where: bonds (distance) C4'-P energy: -15.195 bonds (distance) P-C4' energy: -9.747 flat angles C4'-P-C4' energy: -16.184 flat angles P-C4'-P energy: -7.479 tors. eta vs tors. theta energy: -9.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -101.516044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.516044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.516044 (E_RNA) where: Base-Base interactions energy: -47.250 where: short stacking energy: -37.772 Base-Backbone interact. energy: -0.041 local terms energy: -54.225384 where: bonds (distance) C4'-P energy: -8.650 bonds (distance) P-C4' energy: -16.404 flat angles C4'-P-C4' energy: -16.184 flat angles P-C4'-P energy: -9.456 tors. eta vs tors. theta energy: -3.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -104.201794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.201794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.201794 (E_RNA) where: Base-Base interactions energy: -50.902 where: short stacking energy: -33.073 Base-Backbone interact. energy: -0.106 local terms energy: -53.194150 where: bonds (distance) C4'-P energy: -15.357 bonds (distance) P-C4' energy: -8.301 flat angles C4'-P-C4' energy: -15.796 flat angles P-C4'-P energy: -6.939 tors. eta vs tors. theta energy: -6.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -85.618059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.618059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.618059 (E_RNA) where: Base-Base interactions energy: -29.700 where: short stacking energy: -25.706 Base-Backbone interact. energy: 1.643 local terms energy: -57.560613 where: bonds (distance) C4'-P energy: -16.012 bonds (distance) P-C4' energy: -14.645 flat angles C4'-P-C4' energy: -12.477 flat angles P-C4'-P energy: -9.450 tors. eta vs tors. theta energy: -4.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -84.520025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.520025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.520025 (E_RNA) where: Base-Base interactions energy: -35.008 where: short stacking energy: -23.651 Base-Backbone interact. energy: -0.138 local terms energy: -49.374007 where: bonds (distance) C4'-P energy: -16.305 bonds (distance) P-C4' energy: -15.089 flat angles C4'-P-C4' energy: -10.227 flat angles P-C4'-P energy: -6.784 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: 5 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -76.771398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.771398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.771398 (E_RNA) where: Base-Base interactions energy: -34.325 where: short stacking energy: -32.125 Base-Backbone interact. energy: -0.115 local terms energy: -42.331139 where: bonds (distance) C4'-P energy: -8.311 bonds (distance) P-C4' energy: -14.452 flat angles C4'-P-C4' energy: -11.731 flat angles P-C4'-P energy: -7.126 tors. eta vs tors. theta energy: -0.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -75.169880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.169880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.169880 (E_RNA) where: Base-Base interactions energy: -30.596 where: short stacking energy: -21.908 Base-Backbone interact. energy: 0.171 local terms energy: -44.744842 where: bonds (distance) C4'-P energy: -12.617 bonds (distance) P-C4' energy: -12.776 flat angles C4'-P-C4' energy: -13.238 flat angles P-C4'-P energy: -5.827 tors. eta vs tors. theta energy: -0.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -196.170859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.170859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.170859 (E_RNA) where: Base-Base interactions energy: -115.835 where: short stacking energy: -69.899 Base-Backbone interact. energy: -0.003 local terms energy: -80.333102 where: bonds (distance) C4'-P energy: -17.133 bonds (distance) P-C4' energy: -16.142 flat angles C4'-P-C4' energy: -16.008 flat angles P-C4'-P energy: -12.651 tors. eta vs tors. theta energy: -18.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -182.223286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.223286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.223286 (E_RNA) where: Base-Base interactions energy: -111.947 where: short stacking energy: -60.959 Base-Backbone interact. energy: -0.299 local terms energy: -69.976912 where: bonds (distance) C4'-P energy: -11.490 bonds (distance) P-C4' energy: -16.633 flat angles C4'-P-C4' energy: -15.277 flat angles P-C4'-P energy: -8.724 tors. eta vs tors. theta energy: -17.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -130.321563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.321563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.321563 (E_RNA) where: Base-Base interactions energy: -69.881 where: short stacking energy: -59.286 Base-Backbone interact. energy: -0.120 local terms energy: -60.321351 where: bonds (distance) C4'-P energy: -8.067 bonds (distance) P-C4' energy: -18.408 flat angles C4'-P-C4' energy: -13.964 flat angles P-C4'-P energy: -9.386 tors. eta vs tors. theta energy: -10.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -102.958731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.958731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.958731 (E_RNA) where: Base-Base interactions energy: -47.849 where: short stacking energy: -47.849 Base-Backbone interact. energy: -0.199 local terms energy: -54.911119 where: bonds (distance) C4'-P energy: -11.747 bonds (distance) P-C4' energy: -13.512 flat angles C4'-P-C4' energy: -14.443 flat angles P-C4'-P energy: -5.286 tors. eta vs tors. theta energy: -9.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -136.272444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.272444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.272444 (E_RNA) where: Base-Base interactions energy: -71.339 where: short stacking energy: -47.616 Base-Backbone interact. energy: 0.020 local terms energy: -64.953357 where: bonds (distance) C4'-P energy: -15.071 bonds (distance) P-C4' energy: -17.077 flat angles C4'-P-C4' energy: -13.986 flat angles P-C4'-P energy: -6.681 tors. eta vs tors. theta energy: -12.139 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: 10 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -96.826121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.826121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.826121 (E_RNA) where: Base-Base interactions energy: -34.636 where: short stacking energy: -34.636 Base-Backbone interact. energy: -0.023 local terms energy: -62.166936 where: bonds (distance) C4'-P energy: -14.434 bonds (distance) P-C4' energy: -16.642 flat angles C4'-P-C4' energy: -14.583 flat angles P-C4'-P energy: -8.599 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: 7, replica: 7 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -82.706377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.706377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.706377 (E_RNA) where: Base-Base interactions energy: -36.746 where: short stacking energy: -24.907 Base-Backbone interact. energy: -0.136 local terms energy: -45.824579 where: bonds (distance) C4'-P energy: -8.468 bonds (distance) P-C4' energy: -15.755 flat angles C4'-P-C4' energy: -14.559 flat angles P-C4'-P energy: -8.273 tors. eta vs tors. theta energy: 1.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -78.607009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.607009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.607009 (E_RNA) where: Base-Base interactions energy: -38.488 where: short stacking energy: -24.724 Base-Backbone interact. energy: -0.397 local terms energy: -39.721552 where: bonds (distance) C4'-P energy: -9.614 bonds (distance) P-C4' energy: -15.712 flat angles C4'-P-C4' energy: -12.435 flat angles P-C4'-P energy: -4.274 tors. eta vs tors. theta energy: 2.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -80.474745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.474745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.474745 (E_RNA) where: Base-Base interactions energy: -30.838 where: short stacking energy: -25.283 Base-Backbone interact. energy: -0.077 local terms energy: -49.559877 where: bonds (distance) C4'-P energy: -14.919 bonds (distance) P-C4' energy: -12.078 flat angles C4'-P-C4' energy: -11.700 flat angles P-C4'-P energy: -6.102 tors. eta vs tors. theta energy: -4.762 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: 6 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -71.270684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.270684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.270684 (E_RNA) where: Base-Base interactions energy: -26.070 where: short stacking energy: -22.295 Base-Backbone interact. energy: -0.142 local terms energy: -45.058472 where: bonds (distance) C4'-P energy: -15.924 bonds (distance) P-C4' energy: -8.320 flat angles C4'-P-C4' energy: -16.513 flat angles P-C4'-P energy: -7.567 tors. eta vs tors. theta energy: 3.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -190.150921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.150921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.150921 (E_RNA) where: Base-Base interactions energy: -118.134 where: short stacking energy: -62.760 Base-Backbone interact. energy: -0.260 local terms energy: -71.756693 where: bonds (distance) C4'-P energy: -18.156 bonds (distance) P-C4' energy: -15.212 flat angles C4'-P-C4' energy: -13.445 flat angles P-C4'-P energy: -10.566 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: 2, replica: 2 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -189.290827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.290827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.290827 (E_RNA) where: Base-Base interactions energy: -114.486 where: short stacking energy: -62.259 Base-Backbone interact. energy: 0.381 local terms energy: -75.185899 where: bonds (distance) C4'-P energy: -13.448 bonds (distance) P-C4' energy: -16.648 flat angles C4'-P-C4' energy: -15.686 flat angles P-C4'-P energy: -11.840 tors. eta vs tors. theta energy: -17.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -109.494442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.494442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.494442 (E_RNA) where: Base-Base interactions energy: -42.738 where: short stacking energy: -42.738 Base-Backbone interact. energy: -0.090 local terms energy: -66.665967 where: bonds (distance) C4'-P energy: -13.145 bonds (distance) P-C4' energy: -14.367 flat angles C4'-P-C4' energy: -16.296 flat angles P-C4'-P energy: -12.125 tors. eta vs tors. theta energy: -10.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -112.037989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.037989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.037989 (E_RNA) where: Base-Base interactions energy: -51.672 where: short stacking energy: -45.628 Base-Backbone interact. energy: 0.233 local terms energy: -60.598449 where: bonds (distance) C4'-P energy: -12.703 bonds (distance) P-C4' energy: -15.783 flat angles C4'-P-C4' energy: -13.555 flat angles P-C4'-P energy: -10.288 tors. eta vs tors. theta energy: -8.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -145.865981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.865981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.865981 (E_RNA) where: Base-Base interactions energy: -79.100 where: short stacking energy: -46.473 Base-Backbone interact. energy: -0.083 local terms energy: -66.682545 where: bonds (distance) C4'-P energy: -15.667 bonds (distance) P-C4' energy: -14.688 flat angles C4'-P-C4' energy: -10.183 flat angles P-C4'-P energy: -10.707 tors. eta vs tors. theta energy: -15.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -91.614105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.614105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.614105 (E_RNA) where: Base-Base interactions energy: -30.130 where: short stacking energy: -30.130 Base-Backbone interact. energy: -0.008 local terms energy: -61.475855 where: bonds (distance) C4'-P energy: -13.701 bonds (distance) P-C4' energy: -15.991 flat angles C4'-P-C4' energy: -14.523 flat angles P-C4'-P energy: -8.340 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: 7, replica: 5 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -92.116288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.116288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.116288 (E_RNA) where: Base-Base interactions energy: -33.572 where: short stacking energy: -33.572 Base-Backbone interact. energy: -0.043 local terms energy: -58.501062 where: bonds (distance) C4'-P energy: -9.736 bonds (distance) P-C4' energy: -17.292 flat angles C4'-P-C4' energy: -16.342 flat angles P-C4'-P energy: -9.836 tors. eta vs tors. theta energy: -5.295 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: 7 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -96.227719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.227719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.227719 (E_RNA) where: Base-Base interactions energy: -39.617 where: short stacking energy: -39.617 Base-Backbone interact. energy: -0.016 local terms energy: -56.595023 where: bonds (distance) C4'-P energy: -15.557 bonds (distance) P-C4' energy: -11.966 flat angles C4'-P-C4' energy: -10.632 flat angles P-C4'-P energy: -9.223 tors. eta vs tors. theta energy: -9.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -83.308659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.308659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.308659 (E_RNA) where: Base-Base interactions energy: -32.642 where: short stacking energy: -32.558 Base-Backbone interact. energy: -0.046 local terms energy: -50.620694 where: bonds (distance) C4'-P energy: -10.193 bonds (distance) P-C4' energy: -11.811 flat angles C4'-P-C4' energy: -14.294 flat angles P-C4'-P energy: -5.183 tors. eta vs tors. theta energy: -9.139 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: 10, replica: 8 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -88.598430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.598430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.598430 (E_RNA) where: Base-Base interactions energy: -35.342 where: short stacking energy: -31.256 Base-Backbone interact. energy: 0.622 local terms energy: -53.878668 where: bonds (distance) C4'-P energy: -12.050 bonds (distance) P-C4' energy: -12.585 flat angles C4'-P-C4' energy: -11.127 flat angles P-C4'-P energy: -7.958 tors. eta vs tors. theta energy: -10.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -183.008094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.008094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.008094 (E_RNA) where: Base-Base interactions energy: -115.556 where: short stacking energy: -59.548 Base-Backbone interact. energy: -0.102 local terms energy: -67.349640 where: bonds (distance) C4'-P energy: -13.149 bonds (distance) P-C4' energy: -15.415 flat angles C4'-P-C4' energy: -13.487 flat angles P-C4'-P energy: -9.298 tors. eta vs tors. theta energy: -16.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -195.041210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.041210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.041210 (E_RNA) where: Base-Base interactions energy: -112.538 where: short stacking energy: -62.466 Base-Backbone interact. energy: -0.025 local terms energy: -82.478735 where: bonds (distance) C4'-P energy: -16.384 bonds (distance) P-C4' energy: -15.015 flat angles C4'-P-C4' energy: -18.199 flat angles P-C4'-P energy: -12.449 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: 3, replica: 3 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -114.066858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.066858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.066858 (E_RNA) where: Base-Base interactions energy: -45.650 where: short stacking energy: -45.650 Base-Backbone interact. energy: -0.092 local terms energy: -68.323920 where: bonds (distance) C4'-P energy: -15.203 bonds (distance) P-C4' energy: -16.654 flat angles C4'-P-C4' energy: -12.822 flat angles P-C4'-P energy: -13.609 tors. eta vs tors. theta energy: -10.035 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: 4, replica: 9 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -150.629776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.629776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.629776 (E_RNA) where: Base-Base interactions energy: -86.768 where: short stacking energy: -59.895 Base-Backbone interact. energy: 0.524 local terms energy: -64.385986 where: bonds (distance) C4'-P energy: -13.718 bonds (distance) P-C4' energy: -16.826 flat angles C4'-P-C4' energy: -14.475 flat angles P-C4'-P energy: -3.190 tors. eta vs tors. theta energy: -16.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 135 Temperature: 1.100000 Total energy: -110.473342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.473342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.473342 (E_RNA) where: Base-Base interactions energy: -55.215 where: short stacking energy: -49.177 Base-Backbone interact. energy: 1.072 local terms energy: -56.330394 where: bonds (distance) C4'-P energy: -10.550 bonds (distance) P-C4' energy: -15.059 flat angles C4'-P-C4' energy: -10.654 flat angles P-C4'-P energy: -9.418 tors. eta vs tors. theta energy: -10.649 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: 6, replica: 5 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -91.993658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.993658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.993658 (E_RNA) where: Base-Base interactions energy: -42.026 where: short stacking energy: -28.792 Base-Backbone interact. energy: 0.539 local terms energy: -50.507071 where: bonds (distance) C4'-P energy: -16.169 bonds (distance) P-C4' energy: -12.898 flat angles C4'-P-C4' energy: -8.828 flat angles P-C4'-P energy: -7.799 tors. eta vs tors. theta energy: -4.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -88.080068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.080068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.080068 (E_RNA) where: Base-Base interactions energy: -31.375 where: short stacking energy: -27.820 Base-Backbone interact. energy: -1.233 local terms energy: -55.472075 where: bonds (distance) C4'-P energy: -14.726 bonds (distance) P-C4' energy: -16.396 flat angles C4'-P-C4' energy: -13.200 flat angles P-C4'-P energy: -10.858 tors. eta vs tors. theta energy: -0.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -86.550178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.550178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.550178 (E_RNA) where: Base-Base interactions energy: -32.835 where: short stacking energy: -27.487 Base-Backbone interact. energy: -1.157 local terms energy: -52.558443 where: bonds (distance) C4'-P energy: -14.522 bonds (distance) P-C4' energy: -16.605 flat angles C4'-P-C4' energy: -12.167 flat angles P-C4'-P energy: -5.887 tors. eta vs tors. theta energy: -3.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -77.894106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.894106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.894106 (E_RNA) where: Base-Base interactions energy: -33.995 where: short stacking energy: -27.292 Base-Backbone interact. energy: -0.467 local terms energy: -43.432068 where: bonds (distance) C4'-P energy: -13.876 bonds (distance) P-C4' energy: -13.815 flat angles C4'-P-C4' energy: -9.700 flat angles P-C4'-P energy: -6.623 tors. eta vs tors. theta energy: 0.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -76.670724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.670724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.670724 (E_RNA) where: Base-Base interactions energy: -28.033 where: short stacking energy: -27.395 Base-Backbone interact. energy: -0.203 local terms energy: -48.435056 where: bonds (distance) C4'-P energy: -10.819 bonds (distance) P-C4' energy: -14.360 flat angles C4'-P-C4' energy: -14.011 flat angles P-C4'-P energy: -9.571 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: 1, replica: 2 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -207.147054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.147054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.147054 (E_RNA) where: Base-Base interactions energy: -123.344 where: short stacking energy: -67.778 Base-Backbone interact. energy: -0.087 local terms energy: -83.716390 where: bonds (distance) C4'-P energy: -15.606 bonds (distance) P-C4' energy: -16.914 flat angles C4'-P-C4' energy: -16.066 flat angles P-C4'-P energy: -12.518 tors. eta vs tors. theta energy: -22.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -172.703405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.703405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.703405 (E_RNA) where: Base-Base interactions energy: -110.487 where: short stacking energy: -52.901 Base-Backbone interact. energy: -0.309 local terms energy: -61.908183 where: bonds (distance) C4'-P energy: -12.768 bonds (distance) P-C4' energy: -16.111 flat angles C4'-P-C4' energy: -15.897 flat angles P-C4'-P energy: -4.069 tors. eta vs tors. theta energy: -13.064 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: 9 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -147.097888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.097888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.097888 (E_RNA) where: Base-Base interactions energy: -83.105 where: short stacking energy: -57.340 Base-Backbone interact. energy: -0.148 local terms energy: -63.845162 where: bonds (distance) C4'-P energy: -13.158 bonds (distance) P-C4' energy: -12.356 flat angles C4'-P-C4' energy: -13.952 flat angles P-C4'-P energy: -9.774 tors. eta vs tors. theta energy: -14.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -130.345799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.345799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.345799 (E_RNA) where: Base-Base interactions energy: -59.330 where: short stacking energy: -59.330 Base-Backbone interact. energy: -0.001 local terms energy: -71.014387 where: bonds (distance) C4'-P energy: -15.763 bonds (distance) P-C4' energy: -12.614 flat angles C4'-P-C4' energy: -13.694 flat angles P-C4'-P energy: -11.592 tors. eta vs tors. theta energy: -17.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -108.392444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.392444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.392444 (E_RNA) where: Base-Base interactions energy: -43.451 where: short stacking energy: -43.451 Base-Backbone interact. energy: -0.379 local terms energy: -64.562363 where: bonds (distance) C4'-P energy: -14.931 bonds (distance) P-C4' energy: -11.402 flat angles C4'-P-C4' energy: -14.709 flat angles P-C4'-P energy: -9.787 tors. eta vs tors. theta energy: -13.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -94.299824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.299824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.299824 (E_RNA) where: Base-Base interactions energy: -37.283 where: short stacking energy: -35.370 Base-Backbone interact. energy: -0.273 local terms energy: -56.743196 where: bonds (distance) C4'-P energy: -12.683 bonds (distance) P-C4' energy: -13.073 flat angles C4'-P-C4' energy: -12.850 flat angles P-C4'-P energy: -7.582 tors. eta vs tors. theta energy: -10.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -100.272399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.272399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.272399 (E_RNA) where: Base-Base interactions energy: -43.307 where: short stacking energy: -33.304 Base-Backbone interact. energy: -0.053 local terms energy: -56.913048 where: bonds (distance) C4'-P energy: -14.592 bonds (distance) P-C4' energy: -15.473 flat angles C4'-P-C4' energy: -14.046 flat angles P-C4'-P energy: -3.760 tors. eta vs tors. theta energy: -9.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -76.457261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.457261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.457261 (E_RNA) where: Base-Base interactions energy: -28.598 where: short stacking energy: -24.878 Base-Backbone interact. energy: 0.667 local terms energy: -48.526614 where: bonds (distance) C4'-P energy: -15.037 bonds (distance) P-C4' energy: -12.282 flat angles C4'-P-C4' energy: -11.199 flat angles P-C4'-P energy: -11.217 tors. eta vs tors. theta energy: 1.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -88.506222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.506222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.506222 (E_RNA) where: Base-Base interactions energy: -34.429 where: short stacking energy: -27.825 Base-Backbone interact. energy: -0.038 local terms energy: -54.038872 where: bonds (distance) C4'-P energy: -16.153 bonds (distance) P-C4' energy: -14.524 flat angles C4'-P-C4' energy: -14.586 flat angles P-C4'-P energy: -2.656 tors. eta vs tors. theta energy: -6.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -79.583229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.583229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.583229 (E_RNA) where: Base-Base interactions energy: -30.018 where: short stacking energy: -23.897 Base-Backbone interact. energy: -0.152 local terms energy: -49.413106 where: bonds (distance) C4'-P energy: -12.534 bonds (distance) P-C4' energy: -15.209 flat angles C4'-P-C4' energy: -10.224 flat angles P-C4'-P energy: -7.580 tors. eta vs tors. theta energy: -3.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -198.644971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.644971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.644971 (E_RNA) where: Base-Base interactions energy: -125.668 where: short stacking energy: -69.103 Base-Backbone interact. energy: -0.027 local terms energy: -72.950765 where: bonds (distance) C4'-P energy: -14.964 bonds (distance) P-C4' energy: -15.508 flat angles C4'-P-C4' energy: -16.353 flat angles P-C4'-P energy: -8.181 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: 2, replica: 1 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -183.597629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.597629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.597629 (E_RNA) where: Base-Base interactions energy: -116.586 where: short stacking energy: -58.017 Base-Backbone interact. energy: -0.135 local terms energy: -66.876603 where: bonds (distance) C4'-P energy: -9.193 bonds (distance) P-C4' energy: -16.793 flat angles C4'-P-C4' energy: -17.806 flat angles P-C4'-P energy: -6.756 tors. eta vs tors. theta energy: -16.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -144.463363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.463363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.463363 (E_RNA) where: Base-Base interactions energy: -74.395 where: short stacking energy: -49.092 Base-Backbone interact. energy: -0.097 local terms energy: -69.971081 where: bonds (distance) C4'-P energy: -15.526 bonds (distance) P-C4' energy: -16.248 flat angles C4'-P-C4' energy: -16.991 flat angles P-C4'-P energy: -13.281 tors. eta vs tors. theta energy: -7.925 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: 3 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -119.681703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.681703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.681703 (E_RNA) where: Base-Base interactions energy: -53.857 where: short stacking energy: -48.682 Base-Backbone interact. energy: -0.000 local terms energy: -65.824833 where: bonds (distance) C4'-P energy: -13.499 bonds (distance) P-C4' energy: -16.700 flat angles C4'-P-C4' energy: -13.338 flat angles P-C4'-P energy: -9.427 tors. eta vs tors. theta energy: -12.862 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: 4 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -98.694592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.694592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.694592 (E_RNA) where: Base-Base interactions energy: -40.845 where: short stacking energy: -40.845 Base-Backbone interact. energy: -0.524 local terms energy: -57.325949 where: bonds (distance) C4'-P energy: -15.444 bonds (distance) P-C4' energy: -16.378 flat angles C4'-P-C4' energy: -9.248 flat angles P-C4'-P energy: -6.818 tors. eta vs tors. theta energy: -9.438 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: 5 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -94.669061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.669061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.669061 (E_RNA) where: Base-Base interactions energy: -32.199 where: short stacking energy: -29.516 Base-Backbone interact. energy: -1.120 local terms energy: -61.349966 where: bonds (distance) C4'-P energy: -13.601 bonds (distance) P-C4' energy: -17.362 flat angles C4'-P-C4' energy: -13.047 flat angles P-C4'-P energy: -11.429 tors. eta vs tors. theta energy: -5.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -96.990858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.990858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.990858 (E_RNA) where: Base-Base interactions energy: -42.958 where: short stacking energy: -36.080 Base-Backbone interact. energy: -0.457 local terms energy: -53.575950 where: bonds (distance) C4'-P energy: -14.483 bonds (distance) P-C4' energy: -17.175 flat angles C4'-P-C4' energy: -9.907 flat angles P-C4'-P energy: -5.706 tors. eta vs tors. theta energy: -6.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -86.448530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.448530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.448530 (E_RNA) where: Base-Base interactions energy: -29.900 where: short stacking energy: -29.900 Base-Backbone interact. energy: -0.007 local terms energy: -56.542046 where: bonds (distance) C4'-P energy: -12.796 bonds (distance) P-C4' energy: -12.607 flat angles C4'-P-C4' energy: -11.570 flat angles P-C4'-P energy: -11.580 tors. eta vs tors. theta energy: -7.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -83.488874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.488874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.488874 (E_RNA) where: Base-Base interactions energy: -32.768 where: short stacking energy: -32.631 Base-Backbone interact. energy: -0.007 local terms energy: -50.713746 where: bonds (distance) C4'-P energy: -9.984 bonds (distance) P-C4' energy: -15.250 flat angles C4'-P-C4' energy: -11.289 flat angles P-C4'-P energy: -5.945 tors. eta vs tors. theta energy: -8.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -72.603517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.603517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.603517 (E_RNA) where: Base-Base interactions energy: -22.022 where: short stacking energy: -20.204 Base-Backbone interact. energy: -0.143 local terms energy: -50.438641 where: bonds (distance) C4'-P energy: -13.435 bonds (distance) P-C4' energy: -11.345 flat angles C4'-P-C4' energy: -10.767 flat angles P-C4'-P energy: -8.783 tors. eta vs tors. theta energy: -6.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -201.157952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.157952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.157952 (E_RNA) where: Base-Base interactions energy: -125.530 where: short stacking energy: -74.012 Base-Backbone interact. energy: -0.028 local terms energy: -75.599206 where: bonds (distance) C4'-P energy: -14.749 bonds (distance) P-C4' energy: -12.582 flat angles C4'-P-C4' energy: -16.849 flat angles P-C4'-P energy: -10.929 tors. eta vs tors. theta energy: -20.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -181.824533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.824533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.824533 (E_RNA) where: Base-Base interactions energy: -120.212 where: short stacking energy: -53.336 Base-Backbone interact. energy: 1.043 local terms energy: -62.655721 where: bonds (distance) C4'-P energy: -12.988 bonds (distance) P-C4' energy: -17.764 flat angles C4'-P-C4' energy: -15.355 flat angles P-C4'-P energy: -8.521 tors. eta vs tors. theta energy: -8.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -119.290801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.290801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.290801 (E_RNA) where: Base-Base interactions energy: -51.119 where: short stacking energy: -40.965 Base-Backbone interact. energy: -0.123 local terms energy: -68.048702 where: bonds (distance) C4'-P energy: -15.647 bonds (distance) P-C4' energy: -16.173 flat angles C4'-P-C4' energy: -16.942 flat angles P-C4'-P energy: -10.023 tors. eta vs tors. theta energy: -9.263 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: 9 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -103.264062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.264062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.264062 (E_RNA) where: Base-Base interactions energy: -45.046 where: short stacking energy: -45.046 Base-Backbone interact. energy: -0.066 local terms energy: -58.151351 where: bonds (distance) C4'-P energy: -13.346 bonds (distance) P-C4' energy: -12.991 flat angles C4'-P-C4' energy: -16.643 flat angles P-C4'-P energy: -8.645 tors. eta vs tors. theta energy: -6.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -105.698449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.698449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.698449 (E_RNA) where: Base-Base interactions energy: -45.441 where: short stacking energy: -41.601 Base-Backbone interact. energy: -0.479 local terms energy: -59.778530 where: bonds (distance) C4'-P energy: -15.643 bonds (distance) P-C4' energy: -15.276 flat angles C4'-P-C4' energy: -9.467 flat angles P-C4'-P energy: -8.528 tors. eta vs tors. theta energy: -10.865 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: 4 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -93.362515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.362515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.362515 (E_RNA) where: Base-Base interactions energy: -42.054 where: short stacking energy: -38.415 Base-Backbone interact. energy: -0.081 local terms energy: -51.227185 where: bonds (distance) C4'-P energy: -8.708 bonds (distance) P-C4' energy: -14.212 flat angles C4'-P-C4' energy: -15.186 flat angles P-C4'-P energy: -7.377 tors. eta vs tors. theta energy: -5.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -120.841309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.841309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.841309 (E_RNA) where: Base-Base interactions energy: -54.312 where: short stacking energy: -44.351 Base-Backbone interact. energy: -0.106 local terms energy: -66.423651 where: bonds (distance) C4'-P energy: -16.967 bonds (distance) P-C4' energy: -13.025 flat angles C4'-P-C4' energy: -13.662 flat angles P-C4'-P energy: -9.139 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: 8, replica: 7 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -84.521005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.521005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.521005 (E_RNA) where: Base-Base interactions energy: -31.460 where: short stacking energy: -21.979 Base-Backbone interact. energy: -0.156 local terms energy: -52.905459 where: bonds (distance) C4'-P energy: -15.295 bonds (distance) P-C4' energy: -15.167 flat angles C4'-P-C4' energy: -11.549 flat angles P-C4'-P energy: -9.520 tors. eta vs tors. theta energy: -1.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -85.227740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.227740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.227740 (E_RNA) where: Base-Base interactions energy: -32.402 where: short stacking energy: -24.392 Base-Backbone interact. energy: -0.448 local terms energy: -52.377725 where: bonds (distance) C4'-P energy: -13.384 bonds (distance) P-C4' energy: -13.738 flat angles C4'-P-C4' energy: -15.984 flat angles P-C4'-P energy: -7.009 tors. eta vs tors. theta energy: -2.263 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: 10, replica: 10 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -77.840266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.840266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.840266 (E_RNA) where: Base-Base interactions energy: -31.688 where: short stacking energy: -30.892 Base-Backbone interact. energy: -0.225 local terms energy: -45.927982 where: bonds (distance) C4'-P energy: -9.818 bonds (distance) P-C4' energy: -9.020 flat angles C4'-P-C4' energy: -11.974 flat angles P-C4'-P energy: -10.263 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: 2 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -201.899391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.899391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.899391 (E_RNA) where: Base-Base interactions energy: -128.122 where: short stacking energy: -75.773 Base-Backbone interact. energy: -0.510 local terms energy: -73.267867 where: bonds (distance) C4'-P energy: -15.001 bonds (distance) P-C4' energy: -13.381 flat angles C4'-P-C4' energy: -14.566 flat angles P-C4'-P energy: -12.278 tors. eta vs tors. theta energy: -18.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -150.171418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.171418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.171418 (E_RNA) where: Base-Base interactions energy: -85.512 where: short stacking energy: -42.871 Base-Backbone interact. energy: -0.226 local terms energy: -64.433997 where: bonds (distance) C4'-P energy: -17.390 bonds (distance) P-C4' energy: -15.427 flat angles C4'-P-C4' energy: -15.731 flat angles P-C4'-P energy: -9.607 tors. eta vs tors. theta energy: -6.278 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: 3 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -133.901358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.901358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.901358 (E_RNA) where: Base-Base interactions energy: -64.956 where: short stacking energy: -50.982 Base-Backbone interact. energy: -0.011 local terms energy: -68.934515 where: bonds (distance) C4'-P energy: -14.507 bonds (distance) P-C4' energy: -12.486 flat angles C4'-P-C4' energy: -13.939 flat angles P-C4'-P energy: -12.172 tors. eta vs tors. theta energy: -15.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -111.971050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.971050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.971050 (E_RNA) where: Base-Base interactions energy: -42.020 where: short stacking energy: -42.020 Base-Backbone interact. energy: -0.028 local terms energy: -69.922967 where: bonds (distance) C4'-P energy: -16.405 bonds (distance) P-C4' energy: -17.528 flat angles C4'-P-C4' energy: -15.727 flat angles P-C4'-P energy: -9.110 tors. eta vs tors. theta energy: -11.154 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: 9 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -117.855912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.855912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.855912 (E_RNA) where: Base-Base interactions energy: -52.299 where: short stacking energy: -44.437 Base-Backbone interact. energy: -0.004 local terms energy: -65.552714 where: bonds (distance) C4'-P energy: -15.514 bonds (distance) P-C4' energy: -15.730 flat angles C4'-P-C4' energy: -14.772 flat angles P-C4'-P energy: -8.763 tors. eta vs tors. theta energy: -10.773 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: 6, replica: 6 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -113.098987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.098987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.098987 (E_RNA) where: Base-Base interactions energy: -55.891 where: short stacking energy: -41.846 Base-Backbone interact. energy: -0.630 local terms energy: -56.578099 where: bonds (distance) C4'-P energy: -14.610 bonds (distance) P-C4' energy: -14.463 flat angles C4'-P-C4' energy: -10.887 flat angles P-C4'-P energy: -7.772 tors. eta vs tors. theta energy: -8.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -99.982035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.982035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.982035 (E_RNA) where: Base-Base interactions energy: -50.096 where: short stacking energy: -43.404 Base-Backbone interact. energy: -0.174 local terms energy: -49.711689 where: bonds (distance) C4'-P energy: -15.746 bonds (distance) P-C4' energy: -11.415 flat angles C4'-P-C4' energy: -11.034 flat angles P-C4'-P energy: -8.530 tors. eta vs tors. theta energy: -2.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -79.112950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.112950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.112950 (E_RNA) where: Base-Base interactions energy: -32.777 where: short stacking energy: -28.473 Base-Backbone interact. energy: -0.077 local terms energy: -46.259665 where: bonds (distance) C4'-P energy: -16.749 bonds (distance) P-C4' energy: -11.318 flat angles C4'-P-C4' energy: -14.602 flat angles P-C4'-P energy: -3.109 tors. eta vs tors. theta energy: -0.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -75.927513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.927513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.927513 (E_RNA) where: Base-Base interactions energy: -29.290 where: short stacking energy: -29.290 Base-Backbone interact. energy: -0.579 local terms energy: -46.058915 where: bonds (distance) C4'-P energy: -13.604 bonds (distance) P-C4' energy: -6.240 flat angles C4'-P-C4' energy: -13.875 flat angles P-C4'-P energy: -11.360 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: 10, replica: 10 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -76.061275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.061275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.061275 (E_RNA) where: Base-Base interactions energy: -29.687 where: short stacking energy: -29.687 Base-Backbone interact. energy: -0.259 local terms energy: -46.115239 where: bonds (distance) C4'-P energy: -11.731 bonds (distance) P-C4' energy: -13.045 flat angles C4'-P-C4' energy: -7.584 flat angles P-C4'-P energy: -13.257 tors. eta vs tors. theta energy: -0.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -204.329238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.329238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.329238 (E_RNA) where: Base-Base interactions energy: -124.700 where: short stacking energy: -68.935 Base-Backbone interact. energy: -0.007 local terms energy: -79.621968 where: bonds (distance) C4'-P energy: -14.828 bonds (distance) P-C4' energy: -16.667 flat angles C4'-P-C4' energy: -15.531 flat angles P-C4'-P energy: -12.657 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: 1 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -162.475505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.475505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.475505 (E_RNA) where: Base-Base interactions energy: -100.216 where: short stacking energy: -55.877 Base-Backbone interact. energy: -0.379 local terms energy: -61.880195 where: bonds (distance) C4'-P energy: -13.201 bonds (distance) P-C4' energy: -17.362 flat angles C4'-P-C4' energy: -13.707 flat angles P-C4'-P energy: -1.244 tors. eta vs tors. theta energy: -16.367 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: 3 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -135.333021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.333021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.333021 (E_RNA) where: Base-Base interactions energy: -66.668 where: short stacking energy: -53.369 Base-Backbone interact. energy: -0.669 local terms energy: -67.995602 where: bonds (distance) C4'-P energy: -12.282 bonds (distance) P-C4' energy: -15.504 flat angles C4'-P-C4' energy: -12.844 flat angles P-C4'-P energy: -10.895 tors. eta vs tors. theta energy: -16.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -117.999005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.999005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.999005 (E_RNA) where: Base-Base interactions energy: -54.503 where: short stacking energy: -51.448 Base-Backbone interact. energy: -0.002 local terms energy: -63.494573 where: bonds (distance) C4'-P energy: -11.370 bonds (distance) P-C4' energy: -18.197 flat angles C4'-P-C4' energy: -12.862 flat angles P-C4'-P energy: -6.785 tors. eta vs tors. theta energy: -14.281 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: 5, replica: 6 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -116.445537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.445537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.445537 (E_RNA) where: Base-Base interactions energy: -58.557 where: short stacking energy: -41.310 Base-Backbone interact. energy: -0.006 local terms energy: -57.882103 where: bonds (distance) C4'-P energy: -9.319 bonds (distance) P-C4' energy: -17.803 flat angles C4'-P-C4' energy: -10.231 flat angles P-C4'-P energy: -11.205 tors. eta vs tors. theta energy: -9.324 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: 9 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -95.099935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.099935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.099935 (E_RNA) where: Base-Base interactions energy: -41.919 where: short stacking energy: -41.741 Base-Backbone interact. energy: -0.120 local terms energy: -53.060195 where: bonds (distance) C4'-P energy: -11.114 bonds (distance) P-C4' energy: -15.390 flat angles C4'-P-C4' energy: -14.452 flat angles P-C4'-P energy: -6.042 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: 7, replica: 8 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -89.133059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.133059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.133059 (E_RNA) where: Base-Base interactions energy: -42.992 where: short stacking energy: -30.064 Base-Backbone interact. energy: 3.810 local terms energy: -49.951167 where: bonds (distance) C4'-P energy: -12.790 bonds (distance) P-C4' energy: -13.921 flat angles C4'-P-C4' energy: -15.264 flat angles P-C4'-P energy: -5.496 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: 8, replica: 4 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -90.034796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.034796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.034796 (E_RNA) where: Base-Base interactions energy: -43.948 where: short stacking energy: -43.154 Base-Backbone interact. energy: -0.084 local terms energy: -46.002413 where: bonds (distance) C4'-P energy: -5.964 bonds (distance) P-C4' energy: -15.007 flat angles C4'-P-C4' energy: -10.841 flat angles P-C4'-P energy: -4.576 tors. eta vs tors. theta energy: -9.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -86.391179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.391179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.391179 (E_RNA) where: Base-Base interactions energy: -36.069 where: short stacking energy: -26.764 Base-Backbone interact. energy: -0.241 local terms energy: -50.081054 where: bonds (distance) C4'-P energy: -13.814 bonds (distance) P-C4' energy: -14.152 flat angles C4'-P-C4' energy: -12.584 flat angles P-C4'-P energy: -4.397 tors. eta vs tors. theta energy: -5.134 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: 10, replica: 7 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -81.066220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.066220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.066220 (E_RNA) where: Base-Base interactions energy: -30.016 where: short stacking energy: -23.527 Base-Backbone interact. energy: -0.105 local terms energy: -50.945676 where: bonds (distance) C4'-P energy: -15.150 bonds (distance) P-C4' energy: -11.131 flat angles C4'-P-C4' energy: -13.948 flat angles P-C4'-P energy: -7.982 tors. eta vs tors. theta energy: -2.734 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: 141 Temperature: 0.900000 Total energy: -203.120449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.120449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.120449 (E_RNA) where: Base-Base interactions energy: -122.866 where: short stacking energy: -71.029 Base-Backbone interact. energy: -0.602 local terms energy: -79.652251 where: bonds (distance) C4'-P energy: -16.557 bonds (distance) P-C4' energy: -13.471 flat angles C4'-P-C4' energy: -14.642 flat angles P-C4'-P energy: -14.493 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: 2, replica: 1 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -154.771063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.771063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.771063 (E_RNA) where: Base-Base interactions energy: -89.925 where: short stacking energy: -47.035 Base-Backbone interact. energy: -0.961 local terms energy: -63.884167 where: bonds (distance) C4'-P energy: -12.657 bonds (distance) P-C4' energy: -17.230 flat angles C4'-P-C4' energy: -13.212 flat angles P-C4'-P energy: -11.125 tors. eta vs tors. theta energy: -9.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -129.734955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.734955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.734955 (E_RNA) where: Base-Base interactions energy: -63.742 where: short stacking energy: -49.338 Base-Backbone interact. energy: -0.054 local terms energy: -65.938972 where: bonds (distance) C4'-P energy: -13.511 bonds (distance) P-C4' energy: -15.180 flat angles C4'-P-C4' energy: -14.632 flat angles P-C4'-P energy: -9.245 tors. eta vs tors. theta energy: -13.371 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: 5 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -115.822820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.822820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.822820 (E_RNA) where: Base-Base interactions energy: -57.822 where: short stacking energy: -43.176 Base-Backbone interact. energy: 0.071 local terms energy: -58.072567 where: bonds (distance) C4'-P energy: -15.499 bonds (distance) P-C4' energy: -13.655 flat angles C4'-P-C4' energy: -12.371 flat angles P-C4'-P energy: -8.137 tors. eta vs tors. theta energy: -8.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -106.542157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.542157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.542157 (E_RNA) where: Base-Base interactions energy: -48.892 where: short stacking energy: -47.439 Base-Backbone interact. energy: -1.018 local terms energy: -56.631714 where: bonds (distance) C4'-P energy: -13.296 bonds (distance) P-C4' energy: -12.532 flat angles C4'-P-C4' energy: -10.424 flat angles P-C4'-P energy: -8.093 tors. eta vs tors. theta energy: -12.287 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: 8 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -99.082389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.082389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.082389 (E_RNA) where: Base-Base interactions energy: -38.679 where: short stacking energy: -31.557 Base-Backbone interact. energy: -0.967 local terms energy: -59.436525 where: bonds (distance) C4'-P energy: -13.445 bonds (distance) P-C4' energy: -15.562 flat angles C4'-P-C4' energy: -16.716 flat angles P-C4'-P energy: -8.039 tors. eta vs tors. theta energy: -5.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -102.288942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.288942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.288942 (E_RNA) where: Base-Base interactions energy: -49.411 where: short stacking energy: -19.899 Base-Backbone interact. energy: -0.241 local terms energy: -52.636609 where: bonds (distance) C4'-P energy: -15.402 bonds (distance) P-C4' energy: -18.462 flat angles C4'-P-C4' energy: -8.263 flat angles P-C4'-P energy: -3.221 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: 8, replica: 10 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -81.710144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.710144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.710144 (E_RNA) where: Base-Base interactions energy: -32.274 where: short stacking energy: -22.745 Base-Backbone interact. energy: -0.104 local terms energy: -49.332353 where: bonds (distance) C4'-P energy: -8.978 bonds (distance) P-C4' energy: -14.560 flat angles C4'-P-C4' energy: -13.635 flat angles P-C4'-P energy: -8.773 tors. eta vs tors. theta energy: -3.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -88.436111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.436111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.436111 (E_RNA) where: Base-Base interactions energy: -25.162 where: short stacking energy: -15.520 Base-Backbone interact. energy: -0.775 local terms energy: -62.498981 where: bonds (distance) C4'-P energy: -13.191 bonds (distance) P-C4' energy: -15.541 flat angles C4'-P-C4' energy: -15.931 flat angles P-C4'-P energy: -12.449 tors. eta vs tors. theta energy: -5.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -84.861858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.861858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.861858 (E_RNA) where: Base-Base interactions energy: -38.135 where: short stacking energy: -36.658 Base-Backbone interact. energy: 0.071 local terms energy: -46.797076 where: bonds (distance) C4'-P energy: -13.283 bonds (distance) P-C4' energy: -12.063 flat angles C4'-P-C4' energy: -4.914 flat angles P-C4'-P energy: -6.544 tors. eta vs tors. theta energy: -9.993 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: 1, replica: 2 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -194.363922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.363922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.363922 (E_RNA) where: Base-Base interactions energy: -113.325 where: short stacking energy: -67.376 Base-Backbone interact. energy: 0.325 local terms energy: -81.364138 where: bonds (distance) C4'-P energy: -14.851 bonds (distance) P-C4' energy: -18.654 flat angles C4'-P-C4' energy: -15.627 flat angles P-C4'-P energy: -12.779 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: 2, replica: 1 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -157.554564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.554564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.554564 (E_RNA) where: Base-Base interactions energy: -92.216 where: short stacking energy: -55.703 Base-Backbone interact. energy: 0.369 local terms energy: -65.707525 where: bonds (distance) C4'-P energy: -15.109 bonds (distance) P-C4' energy: -14.126 flat angles C4'-P-C4' energy: -13.942 flat angles P-C4'-P energy: -8.826 tors. eta vs tors. theta energy: -13.705 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: 3 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -145.271893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.271893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.271893 (E_RNA) where: Base-Base interactions energy: -82.061 where: short stacking energy: -52.215 Base-Backbone interact. energy: -0.042 local terms energy: -63.168893 where: bonds (distance) C4'-P energy: -6.874 bonds (distance) P-C4' energy: -16.759 flat angles C4'-P-C4' energy: -17.596 flat angles P-C4'-P energy: -13.211 tors. eta vs tors. theta energy: -8.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -134.224642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.224642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.224642 (E_RNA) where: Base-Base interactions energy: -70.673 where: short stacking energy: -47.760 Base-Backbone interact. energy: -0.008 local terms energy: -63.543379 where: bonds (distance) C4'-P energy: -13.385 bonds (distance) P-C4' energy: -11.934 flat angles C4'-P-C4' energy: -16.511 flat angles P-C4'-P energy: -12.115 tors. eta vs tors. theta energy: -9.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -111.801055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.801055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.801055 (E_RNA) where: Base-Base interactions energy: -55.064 where: short stacking energy: -28.863 Base-Backbone interact. energy: -1.055 local terms energy: -55.682956 where: bonds (distance) C4'-P energy: -13.023 bonds (distance) P-C4' energy: -12.777 flat angles C4'-P-C4' energy: -14.800 flat angles P-C4'-P energy: -6.779 tors. eta vs tors. theta energy: -8.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -92.392547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.392547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.392547 (E_RNA) where: Base-Base interactions energy: -36.963 where: short stacking energy: -31.783 Base-Backbone interact. energy: -0.511 local terms energy: -54.918222 where: bonds (distance) C4'-P energy: -14.628 bonds (distance) P-C4' energy: -14.908 flat angles C4'-P-C4' energy: -12.439 flat angles P-C4'-P energy: -9.143 tors. eta vs tors. theta energy: -3.801 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: 10 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -108.047850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.047850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.047850 (E_RNA) where: Base-Base interactions energy: -51.199 where: short stacking energy: -39.638 Base-Backbone interact. energy: -0.040 local terms energy: -56.809661 where: bonds (distance) C4'-P energy: -15.108 bonds (distance) P-C4' energy: -16.964 flat angles C4'-P-C4' energy: -12.951 flat angles P-C4'-P energy: -7.455 tors. eta vs tors. theta energy: -4.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -91.751424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.751424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.751424 (E_RNA) where: Base-Base interactions energy: -31.561 where: short stacking energy: -30.388 Base-Backbone interact. energy: -0.269 local terms energy: -59.921789 where: bonds (distance) C4'-P energy: -14.409 bonds (distance) P-C4' energy: -17.573 flat angles C4'-P-C4' energy: -16.975 flat angles P-C4'-P energy: -6.603 tors. eta vs tors. theta energy: -4.361 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: 142 Temperature: 1.300000 Total energy: -74.240867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.240867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.240867 (E_RNA) where: Base-Base interactions energy: -28.744 where: short stacking energy: -28.729 Base-Backbone interact. energy: -0.244 local terms energy: -45.252108 where: bonds (distance) C4'-P energy: -11.689 bonds (distance) P-C4' energy: -10.685 flat angles C4'-P-C4' energy: -10.934 flat angles P-C4'-P energy: -7.938 tors. eta vs tors. theta energy: -4.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -93.669962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.669962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.669962 (E_RNA) where: Base-Base interactions energy: -33.534 where: short stacking energy: -33.534 Base-Backbone interact. energy: -0.116 local terms energy: -60.019108 where: bonds (distance) C4'-P energy: -12.687 bonds (distance) P-C4' energy: -16.445 flat angles C4'-P-C4' energy: -14.863 flat angles P-C4'-P energy: -8.971 tors. eta vs tors. theta energy: -7.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -189.881674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.881674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.881674 (E_RNA) where: Base-Base interactions energy: -114.346 where: short stacking energy: -62.819 Base-Backbone interact. energy: 0.575 local terms energy: -76.110959 where: bonds (distance) C4'-P energy: -18.714 bonds (distance) P-C4' energy: -18.178 flat angles C4'-P-C4' energy: -16.449 flat angles P-C4'-P energy: -7.829 tors. eta vs tors. theta energy: -14.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -152.065680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.065680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.065680 (E_RNA) where: Base-Base interactions energy: -87.988 where: short stacking energy: -44.413 Base-Backbone interact. energy: -0.849 local terms energy: -63.228823 where: bonds (distance) C4'-P energy: -12.799 bonds (distance) P-C4' energy: -13.710 flat angles C4'-P-C4' energy: -16.082 flat angles P-C4'-P energy: -10.045 tors. eta vs tors. theta energy: -10.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -130.870997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.870997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.870997 (E_RNA) where: Base-Base interactions energy: -73.200 where: short stacking energy: -41.929 Base-Backbone interact. energy: -0.100 local terms energy: -57.570708 where: bonds (distance) C4'-P energy: -9.323 bonds (distance) P-C4' energy: -15.544 flat angles C4'-P-C4' energy: -14.851 flat angles P-C4'-P energy: -8.590 tors. eta vs tors. theta energy: -9.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -121.684207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.684207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.684207 (E_RNA) where: Base-Base interactions energy: -66.318 where: short stacking energy: -51.025 Base-Backbone interact. energy: -0.437 local terms energy: -54.929172 where: bonds (distance) C4'-P energy: -13.138 bonds (distance) P-C4' energy: -11.776 flat angles C4'-P-C4' energy: -12.538 flat angles P-C4'-P energy: -6.803 tors. eta vs tors. theta energy: -10.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -110.211908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.211908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.211908 (E_RNA) where: Base-Base interactions energy: -44.049 where: short stacking energy: -44.049 Base-Backbone interact. energy: -0.028 local terms energy: -66.133979 where: bonds (distance) C4'-P energy: -14.203 bonds (distance) P-C4' energy: -15.276 flat angles C4'-P-C4' energy: -13.479 flat angles P-C4'-P energy: -11.134 tors. eta vs tors. theta energy: -12.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -112.246548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.246548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.246548 (E_RNA) where: Base-Base interactions energy: -53.589 where: short stacking energy: -53.589 Base-Backbone interact. energy: -0.087 local terms energy: -58.570583 where: bonds (distance) C4'-P energy: -15.110 bonds (distance) P-C4' energy: -5.517 flat angles C4'-P-C4' energy: -15.897 flat angles P-C4'-P energy: -9.033 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: 7, replica: 6 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -91.886857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.886857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.886857 (E_RNA) where: Base-Base interactions energy: -35.095 where: short stacking energy: -33.507 Base-Backbone interact. energy: -0.128 local terms energy: -56.663306 where: bonds (distance) C4'-P energy: -12.062 bonds (distance) P-C4' energy: -16.893 flat angles C4'-P-C4' energy: -15.759 flat angles P-C4'-P energy: -11.294 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: 8, replica: 9 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -86.403915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.403915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.403915 (E_RNA) where: Base-Base interactions energy: -38.020 where: short stacking energy: -30.743 Base-Backbone interact. energy: -0.029 local terms energy: -48.355064 where: bonds (distance) C4'-P energy: -15.569 bonds (distance) P-C4' energy: -10.182 flat angles C4'-P-C4' energy: -11.418 flat angles P-C4'-P energy: -6.878 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: 9, replica: 7 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -73.449119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.449119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.449119 (E_RNA) where: Base-Base interactions energy: -29.680 where: short stacking energy: -19.592 Base-Backbone interact. energy: -0.376 local terms energy: -43.393196 where: bonds (distance) C4'-P energy: -9.942 bonds (distance) P-C4' energy: -13.760 flat angles C4'-P-C4' energy: -9.142 flat angles P-C4'-P energy: -10.656 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: 10, replica: 4 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -69.376789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -69.376789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -69.376789 (E_RNA) where: Base-Base interactions energy: -17.993 where: short stacking energy: -16.513 Base-Backbone interact. energy: -0.143 local terms energy: -51.240821 where: bonds (distance) C4'-P energy: -15.369 bonds (distance) P-C4' energy: -12.828 flat angles C4'-P-C4' energy: -16.844 flat angles P-C4'-P energy: -4.441 tors. eta vs tors. theta energy: -1.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -189.209370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.209370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.209370 (E_RNA) where: Base-Base interactions energy: -116.057 where: short stacking energy: -68.220 Base-Backbone interact. energy: -0.609 local terms energy: -72.543163 where: bonds (distance) C4'-P energy: -11.134 bonds (distance) P-C4' energy: -16.051 flat angles C4'-P-C4' energy: -16.877 flat angles P-C4'-P energy: -11.382 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: 2, replica: 1 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -163.301924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.301924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.301924 (E_RNA) where: Base-Base interactions energy: -109.160 where: short stacking energy: -46.730 Base-Backbone interact. energy: -0.112 local terms energy: -54.029958 where: bonds (distance) C4'-P energy: -10.539 bonds (distance) P-C4' energy: -15.744 flat angles C4'-P-C4' energy: -11.941 flat angles P-C4'-P energy: -7.850 tors. eta vs tors. theta energy: -7.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -123.637922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.637922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.637922 (E_RNA) where: Base-Base interactions energy: -53.409 where: short stacking energy: -51.552 Base-Backbone interact. energy: -0.012 local terms energy: -70.217390 where: bonds (distance) C4'-P energy: -15.945 bonds (distance) P-C4' energy: -13.973 flat angles C4'-P-C4' energy: -14.195 flat angles P-C4'-P energy: -13.312 tors. eta vs tors. theta energy: -12.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -99.933822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.933822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.933822 (E_RNA) where: Base-Base interactions energy: -47.294 where: short stacking energy: -39.103 Base-Backbone interact. energy: -0.247 local terms energy: -52.393607 where: bonds (distance) C4'-P energy: -12.737 bonds (distance) P-C4' energy: -11.405 flat angles C4'-P-C4' energy: -12.253 flat angles P-C4'-P energy: -10.287 tors. eta vs tors. theta energy: -5.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -113.932561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.932561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.932561 (E_RNA) where: Base-Base interactions energy: -50.494 where: short stacking energy: -40.568 Base-Backbone interact. energy: 1.708 local terms energy: -65.145950 where: bonds (distance) C4'-P energy: -14.851 bonds (distance) P-C4' energy: -15.286 flat angles C4'-P-C4' energy: -14.504 flat angles P-C4'-P energy: -11.734 tors. eta vs tors. theta energy: -8.770 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: 5 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -105.784349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.784349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.784349 (E_RNA) where: Base-Base interactions energy: -48.098 where: short stacking energy: -34.109 Base-Backbone interact. energy: -1.599 local terms energy: -56.087436 where: bonds (distance) C4'-P energy: -9.879 bonds (distance) P-C4' energy: -17.084 flat angles C4'-P-C4' energy: -13.834 flat angles P-C4'-P energy: -9.992 tors. eta vs tors. theta energy: -5.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -89.269973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.269973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.269973 (E_RNA) where: Base-Base interactions energy: -30.721 where: short stacking energy: -26.173 Base-Backbone interact. energy: -0.056 local terms energy: -58.493681 where: bonds (distance) C4'-P energy: -17.779 bonds (distance) P-C4' energy: -15.113 flat angles C4'-P-C4' energy: -15.315 flat angles P-C4'-P energy: -10.490 tors. eta vs tors. theta energy: 0.204 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: 9 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -79.947808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.947808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.947808 (E_RNA) where: Base-Base interactions energy: -33.270 where: short stacking energy: -18.622 Base-Backbone interact. energy: 0.265 local terms energy: -46.942961 where: bonds (distance) C4'-P energy: -10.699 bonds (distance) P-C4' energy: -14.712 flat angles C4'-P-C4' energy: -12.698 flat angles P-C4'-P energy: -8.066 tors. eta vs tors. theta energy: -0.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -79.881177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.881177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.881177 (E_RNA) where: Base-Base interactions energy: -28.013 where: short stacking energy: -28.013 Base-Backbone interact. energy: 0.138 local terms energy: -52.006372 where: bonds (distance) C4'-P energy: -12.935 bonds (distance) P-C4' energy: -14.591 flat angles C4'-P-C4' energy: -11.939 flat angles P-C4'-P energy: -9.537 tors. eta vs tors. theta energy: -3.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -80.823408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.823408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.823408 (E_RNA) where: Base-Base interactions energy: -34.122 where: short stacking energy: -31.430 Base-Backbone interact. energy: -0.078 local terms energy: -46.623567 where: bonds (distance) C4'-P energy: -13.435 bonds (distance) P-C4' energy: -12.198 flat angles C4'-P-C4' energy: -11.789 flat angles P-C4'-P energy: -5.826 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: 1, replica: 2 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -196.840874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.840874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.840874 (E_RNA) where: Base-Base interactions energy: -117.372 where: short stacking energy: -70.124 Base-Backbone interact. energy: -0.001 local terms energy: -79.467699 where: bonds (distance) C4'-P energy: -15.449 bonds (distance) P-C4' energy: -14.344 flat angles C4'-P-C4' energy: -16.404 flat angles P-C4'-P energy: -13.423 tors. eta vs tors. theta energy: -19.848 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: 1 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -183.585640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.585640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.585640 (E_RNA) where: Base-Base interactions energy: -101.772 where: short stacking energy: -64.254 Base-Backbone interact. energy: -0.061 local terms energy: -81.753185 where: bonds (distance) C4'-P energy: -17.878 bonds (distance) P-C4' energy: -17.713 flat angles C4'-P-C4' energy: -15.705 flat angles P-C4'-P energy: -11.715 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: 3 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -121.516405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.516405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.516405 (E_RNA) where: Base-Base interactions energy: -54.283 where: short stacking energy: -53.576 Base-Backbone interact. energy: -0.001 local terms energy: -67.232441 where: bonds (distance) C4'-P energy: -15.151 bonds (distance) P-C4' energy: -15.445 flat angles C4'-P-C4' energy: -13.520 flat angles P-C4'-P energy: -9.411 tors. eta vs tors. theta energy: -13.706 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: 10 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -115.228884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.228884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.228884 (E_RNA) where: Base-Base interactions energy: -63.678 where: short stacking energy: -32.555 Base-Backbone interact. energy: -0.553 local terms energy: -50.998022 where: bonds (distance) C4'-P energy: -7.669 bonds (distance) P-C4' energy: -13.369 flat angles C4'-P-C4' energy: -16.586 flat angles P-C4'-P energy: -7.969 tors. eta vs tors. theta energy: -5.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -89.178351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.178351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.178351 (E_RNA) where: Base-Base interactions energy: -34.100 where: short stacking energy: -32.913 Base-Backbone interact. energy: -0.112 local terms energy: -54.966393 where: bonds (distance) C4'-P energy: -15.932 bonds (distance) P-C4' energy: -13.778 flat angles C4'-P-C4' energy: -15.519 flat angles P-C4'-P energy: -1.971 tors. eta vs tors. theta energy: -7.767 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: 6, replica: 6 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -99.193227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.193227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.193227 (E_RNA) where: Base-Base interactions energy: -40.742 where: short stacking energy: -36.002 Base-Backbone interact. energy: -0.129 local terms energy: -58.322298 where: bonds (distance) C4'-P energy: -11.884 bonds (distance) P-C4' energy: -16.539 flat angles C4'-P-C4' energy: -16.228 flat angles P-C4'-P energy: -6.088 tors. eta vs tors. theta energy: -7.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -85.586065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.586065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.586065 (E_RNA) where: Base-Base interactions energy: -30.340 where: short stacking energy: -30.273 Base-Backbone interact. energy: -0.202 local terms energy: -55.043882 where: bonds (distance) C4'-P energy: -11.453 bonds (distance) P-C4' energy: -17.770 flat angles C4'-P-C4' energy: -11.621 flat angles P-C4'-P energy: -8.653 tors. eta vs tors. theta energy: -5.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -95.092766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.092766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.092766 (E_RNA) where: Base-Base interactions energy: -38.299 where: short stacking energy: -36.784 Base-Backbone interact. energy: -0.002 local terms energy: -56.792465 where: bonds (distance) C4'-P energy: -15.283 bonds (distance) P-C4' energy: -12.344 flat angles C4'-P-C4' energy: -8.933 flat angles P-C4'-P energy: -10.033 tors. eta vs tors. theta energy: -10.199 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: 9 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -80.656240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.656240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.656240 (E_RNA) where: Base-Base interactions energy: -28.137 where: short stacking energy: -23.579 Base-Backbone interact. energy: -0.191 local terms energy: -52.328025 where: bonds (distance) C4'-P energy: -14.893 bonds (distance) P-C4' energy: -15.283 flat angles C4'-P-C4' energy: -11.247 flat angles P-C4'-P energy: -10.199 tors. eta vs tors. theta energy: -0.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -76.712454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.712454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.712454 (E_RNA) where: Base-Base interactions energy: -25.347 where: short stacking energy: -21.958 Base-Backbone interact. energy: 0.301 local terms energy: -51.666767 where: bonds (distance) C4'-P energy: -16.156 bonds (distance) P-C4' energy: -11.434 flat angles C4'-P-C4' energy: -14.146 flat angles P-C4'-P energy: -7.397 tors. eta vs tors. theta energy: -2.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -201.573183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.573183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.573183 (E_RNA) where: Base-Base interactions energy: -123.716 where: short stacking energy: -71.681 Base-Backbone interact. energy: -0.049 local terms energy: -77.808369 where: bonds (distance) C4'-P energy: -12.228 bonds (distance) P-C4' energy: -16.793 flat angles C4'-P-C4' energy: -15.073 flat angles P-C4'-P energy: -13.750 tors. eta vs tors. theta energy: -19.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -177.186519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.186519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.186519 (E_RNA) where: Base-Base interactions energy: -97.446 where: short stacking energy: -57.757 Base-Backbone interact. energy: -0.098 local terms energy: -79.642197 where: bonds (distance) C4'-P energy: -15.294 bonds (distance) P-C4' energy: -17.463 flat angles C4'-P-C4' energy: -18.191 flat angles P-C4'-P energy: -10.283 tors. eta vs tors. theta energy: -18.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -125.519023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.519023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.519023 (E_RNA) where: Base-Base interactions energy: -63.672 where: short stacking energy: -50.344 Base-Backbone interact. energy: -0.430 local terms energy: -61.417201 where: bonds (distance) C4'-P energy: -16.963 bonds (distance) P-C4' energy: -14.093 flat angles C4'-P-C4' energy: -11.708 flat angles P-C4'-P energy: -7.952 tors. eta vs tors. theta energy: -10.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -106.856048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.856048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.856048 (E_RNA) where: Base-Base interactions energy: -46.962 where: short stacking energy: -37.326 Base-Backbone interact. energy: -0.035 local terms energy: -59.859760 where: bonds (distance) C4'-P energy: -15.535 bonds (distance) P-C4' energy: -13.353 flat angles C4'-P-C4' energy: -14.836 flat angles P-C4'-P energy: -7.929 tors. eta vs tors. theta energy: -8.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -101.525382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.525382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.525382 (E_RNA) where: Base-Base interactions energy: -51.488 where: short stacking energy: -41.349 Base-Backbone interact. energy: 0.654 local terms energy: -50.691942 where: bonds (distance) C4'-P energy: -9.205 bonds (distance) P-C4' energy: -13.680 flat angles C4'-P-C4' energy: -14.088 flat angles P-C4'-P energy: -6.512 tors. eta vs tors. theta energy: -7.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -89.004131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.004131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.004131 (E_RNA) where: Base-Base interactions energy: -36.611 where: short stacking energy: -34.721 Base-Backbone interact. energy: -0.440 local terms energy: -51.952978 where: bonds (distance) C4'-P energy: -11.180 bonds (distance) P-C4' energy: -17.510 flat angles C4'-P-C4' energy: -8.133 flat angles P-C4'-P energy: -8.441 tors. eta vs tors. theta energy: -6.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -101.743490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.743490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.743490 (E_RNA) where: Base-Base interactions energy: -47.328 where: short stacking energy: -36.678 Base-Backbone interact. energy: 0.248 local terms energy: -54.663528 where: bonds (distance) C4'-P energy: -15.651 bonds (distance) P-C4' energy: -17.591 flat angles C4'-P-C4' energy: -7.511 flat angles P-C4'-P energy: -4.171 tors. eta vs tors. theta energy: -9.740 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: 8, replica: 4 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -90.859886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.859886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.859886 (E_RNA) where: Base-Base interactions energy: -36.889 where: short stacking energy: -36.889 Base-Backbone interact. energy: -0.151 local terms energy: -53.819513 where: bonds (distance) C4'-P energy: -10.637 bonds (distance) P-C4' energy: -17.549 flat angles C4'-P-C4' energy: -10.770 flat angles P-C4'-P energy: -6.190 tors. eta vs tors. theta energy: -8.673 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: 9, replica: 7 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -76.204988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.204988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.204988 (E_RNA) where: Base-Base interactions energy: -26.096 where: short stacking energy: -20.634 Base-Backbone interact. energy: -0.208 local terms energy: -49.900787 where: bonds (distance) C4'-P energy: -12.745 bonds (distance) P-C4' energy: -14.054 flat angles C4'-P-C4' energy: -10.545 flat angles P-C4'-P energy: -10.642 tors. eta vs tors. theta energy: -1.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -75.164660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.164660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.164660 (E_RNA) where: Base-Base interactions energy: -23.372 where: short stacking energy: -23.372 Base-Backbone interact. energy: -0.061 local terms energy: -51.731637 where: bonds (distance) C4'-P energy: -12.136 bonds (distance) P-C4' energy: -13.984 flat angles C4'-P-C4' energy: -11.120 flat angles P-C4'-P energy: -9.720 tors. eta vs tors. theta energy: -4.772 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: 1, replica: 2 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -213.184888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.184888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.184888 (E_RNA) where: Base-Base interactions energy: -126.589 where: short stacking energy: -72.598 Base-Backbone interact. energy: -0.014 local terms energy: -86.581236 where: bonds (distance) C4'-P energy: -16.002 bonds (distance) P-C4' energy: -17.868 flat angles C4'-P-C4' energy: -17.272 flat angles P-C4'-P energy: -13.116 tors. eta vs tors. theta energy: -22.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -172.593067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.593067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.593067 (E_RNA) where: Base-Base interactions energy: -102.338 where: short stacking energy: -53.896 Base-Backbone interact. energy: -0.049 local terms energy: -70.205861 where: bonds (distance) C4'-P energy: -11.686 bonds (distance) P-C4' energy: -12.415 flat angles C4'-P-C4' energy: -15.650 flat angles P-C4'-P energy: -9.614 tors. eta vs tors. theta energy: -20.842 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: 3 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -122.083548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.083548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.083548 (E_RNA) where: Base-Base interactions energy: -57.989 where: short stacking energy: -33.020 Base-Backbone interact. energy: -0.205 local terms energy: -63.889719 where: bonds (distance) C4'-P energy: -14.559 bonds (distance) P-C4' energy: -15.544 flat angles C4'-P-C4' energy: -16.301 flat angles P-C4'-P energy: -10.737 tors. eta vs tors. theta energy: -6.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -121.536496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.536496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.536496 (E_RNA) where: Base-Base interactions energy: -58.043 where: short stacking energy: -54.690 Base-Backbone interact. energy: -0.256 local terms energy: -63.237460 where: bonds (distance) C4'-P energy: -12.596 bonds (distance) P-C4' energy: -13.728 flat angles C4'-P-C4' energy: -14.294 flat angles P-C4'-P energy: -9.673 tors. eta vs tors. theta energy: -12.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -131.658964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.658964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.658964 (E_RNA) where: Base-Base interactions energy: -79.903 where: short stacking energy: -48.085 Base-Backbone interact. energy: 1.107 local terms energy: -52.862909 where: bonds (distance) C4'-P energy: -13.238 bonds (distance) P-C4' energy: -11.573 flat angles C4'-P-C4' energy: -12.244 flat angles P-C4'-P energy: -6.991 tors. eta vs tors. theta energy: -8.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -90.728792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.728792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.728792 (E_RNA) where: Base-Base interactions energy: -41.181 where: short stacking energy: -25.680 Base-Backbone interact. energy: -0.108 local terms energy: -49.439292 where: bonds (distance) C4'-P energy: -12.470 bonds (distance) P-C4' energy: -17.439 flat angles C4'-P-C4' energy: -14.710 flat angles P-C4'-P energy: -4.580 tors. eta vs tors. theta energy: -0.240 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: 8 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -85.162255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.162255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.162255 (E_RNA) where: Base-Base interactions energy: -25.903 where: short stacking energy: -25.903 Base-Backbone interact. energy: 0.026 local terms energy: -59.284933 where: bonds (distance) C4'-P energy: -15.077 bonds (distance) P-C4' energy: -12.505 flat angles C4'-P-C4' energy: -15.267 flat angles P-C4'-P energy: -5.771 tors. eta vs tors. theta energy: -10.666 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: 7 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -94.106456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.106456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.106456 (E_RNA) where: Base-Base interactions energy: -41.534 where: short stacking energy: -41.534 Base-Backbone interact. energy: -0.110 local terms energy: -52.462497 where: bonds (distance) C4'-P energy: -10.494 bonds (distance) P-C4' energy: -17.389 flat angles C4'-P-C4' energy: -11.129 flat angles P-C4'-P energy: -9.738 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: 9, replica: 4 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -77.527223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.527223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.527223 (E_RNA) where: Base-Base interactions energy: -29.355 where: short stacking energy: -25.253 Base-Backbone interact. energy: -0.268 local terms energy: -47.904214 where: bonds (distance) C4'-P energy: -14.327 bonds (distance) P-C4' energy: -14.931 flat angles C4'-P-C4' energy: -8.363 flat angles P-C4'-P energy: -8.387 tors. eta vs tors. theta energy: -1.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -71.692781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.692781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.692781 (E_RNA) where: Base-Base interactions energy: -18.227 where: short stacking energy: -17.776 Base-Backbone interact. energy: -0.082 local terms energy: -53.383610 where: bonds (distance) C4'-P energy: -15.270 bonds (distance) P-C4' energy: -16.942 flat angles C4'-P-C4' energy: -11.688 flat angles P-C4'-P energy: -7.390 tors. eta vs tors. theta energy: -2.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -199.625225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.625225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.625225 (E_RNA) where: Base-Base interactions energy: -118.432 where: short stacking energy: -69.815 Base-Backbone interact. energy: -0.003 local terms energy: -81.190504 where: bonds (distance) C4'-P energy: -15.672 bonds (distance) P-C4' energy: -15.572 flat angles C4'-P-C4' energy: -17.876 flat angles P-C4'-P energy: -8.886 tors. eta vs tors. theta energy: -23.184 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: 1 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -178.461721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.461721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.461721 (E_RNA) where: Base-Base interactions energy: -103.233 where: short stacking energy: -64.747 Base-Backbone interact. energy: -0.011 local terms energy: -75.217386 where: bonds (distance) C4'-P energy: -12.720 bonds (distance) P-C4' energy: -16.563 flat angles C4'-P-C4' energy: -17.476 flat angles P-C4'-P energy: -12.147 tors. eta vs tors. theta energy: -16.312 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: 6 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -120.363701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.363701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.363701 (E_RNA) where: Base-Base interactions energy: -50.379 where: short stacking energy: -50.379 Base-Backbone interact. energy: -0.006 local terms energy: -69.979458 where: bonds (distance) C4'-P energy: -14.488 bonds (distance) P-C4' energy: -16.163 flat angles C4'-P-C4' energy: -14.527 flat angles P-C4'-P energy: -6.641 tors. eta vs tors. theta energy: -18.161 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: 3 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -137.746119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.746119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.746119 (E_RNA) where: Base-Base interactions energy: -72.940 where: short stacking energy: -50.870 Base-Backbone interact. energy: -0.312 local terms energy: -64.493968 where: bonds (distance) C4'-P energy: -14.132 bonds (distance) P-C4' energy: -16.403 flat angles C4'-P-C4' energy: -13.730 flat angles P-C4'-P energy: -9.619 tors. eta vs tors. theta energy: -10.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -114.444147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.444147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.444147 (E_RNA) where: Base-Base interactions energy: -57.426 where: short stacking energy: -29.781 Base-Backbone interact. energy: -0.109 local terms energy: -56.909209 where: bonds (distance) C4'-P energy: -17.141 bonds (distance) P-C4' energy: -13.774 flat angles C4'-P-C4' energy: -15.587 flat angles P-C4'-P energy: -6.461 tors. eta vs tors. theta energy: -3.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -109.507062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.507062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.507062 (E_RNA) where: Base-Base interactions energy: -54.305 where: short stacking energy: -40.287 Base-Backbone interact. energy: -0.124 local terms energy: -55.078182 where: bonds (distance) C4'-P energy: -14.120 bonds (distance) P-C4' energy: -12.481 flat angles C4'-P-C4' energy: -15.663 flat angles P-C4'-P energy: -7.810 tors. eta vs tors. theta energy: -5.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -99.270159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.270159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.270159 (E_RNA) where: Base-Base interactions energy: -43.310 where: short stacking energy: -43.310 Base-Backbone interact. energy: -0.130 local terms energy: -55.830661 where: bonds (distance) C4'-P energy: -11.191 bonds (distance) P-C4' energy: -13.405 flat angles C4'-P-C4' energy: -11.960 flat angles P-C4'-P energy: -11.571 tors. eta vs tors. theta energy: -7.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -80.571615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.571615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.571615 (E_RNA) where: Base-Base interactions energy: -29.638 where: short stacking energy: -25.067 Base-Backbone interact. energy: -0.060 local terms energy: -50.873730 where: bonds (distance) C4'-P energy: -11.487 bonds (distance) P-C4' energy: -16.473 flat angles C4'-P-C4' energy: -10.731 flat angles P-C4'-P energy: -10.531 tors. eta vs tors. theta energy: -1.651 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: 9 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -79.691111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.691111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.691111 (E_RNA) where: Base-Base interactions energy: -30.520 where: short stacking energy: -21.516 Base-Backbone interact. energy: 0.452 local terms energy: -49.623356 where: bonds (distance) C4'-P energy: -12.650 bonds (distance) P-C4' energy: -15.182 flat angles C4'-P-C4' energy: -15.761 flat angles P-C4'-P energy: -3.960 tors. eta vs tors. theta energy: -2.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -79.550456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.550456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.550456 (E_RNA) where: Base-Base interactions energy: -34.233 where: short stacking energy: -26.271 Base-Backbone interact. energy: -0.074 local terms energy: -45.242759 where: bonds (distance) C4'-P energy: -7.275 bonds (distance) P-C4' energy: -16.011 flat angles C4'-P-C4' energy: -9.973 flat angles P-C4'-P energy: -8.916 tors. eta vs tors. theta energy: -3.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -195.014447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.014447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.014447 (E_RNA) where: Base-Base interactions energy: -117.102 where: short stacking energy: -69.376 Base-Backbone interact. energy: -0.065 local terms energy: -77.847460 where: bonds (distance) C4'-P energy: -16.189 bonds (distance) P-C4' energy: -17.065 flat angles C4'-P-C4' energy: -16.164 flat angles P-C4'-P energy: -10.216 tors. eta vs tors. theta energy: -18.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -170.515429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.515429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.515429 (E_RNA) where: Base-Base interactions energy: -94.588 where: short stacking energy: -67.320 Base-Backbone interact. energy: -0.208 local terms energy: -75.719552 where: bonds (distance) C4'-P energy: -14.282 bonds (distance) P-C4' energy: -17.338 flat angles C4'-P-C4' energy: -12.592 flat angles P-C4'-P energy: -13.067 tors. eta vs tors. theta energy: -18.441 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: 6 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -143.195878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.195878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.195878 (E_RNA) where: Base-Base interactions energy: -77.571 where: short stacking energy: -54.771 Base-Backbone interact. energy: -0.394 local terms energy: -65.231258 where: bonds (distance) C4'-P energy: -15.122 bonds (distance) P-C4' energy: -14.037 flat angles C4'-P-C4' energy: -13.268 flat angles P-C4'-P energy: -10.386 tors. eta vs tors. theta energy: -12.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -108.593470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.593470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.593470 (E_RNA) where: Base-Base interactions energy: -48.076 where: short stacking energy: -48.076 Base-Backbone interact. energy: -0.086 local terms energy: -60.432114 where: bonds (distance) C4'-P energy: -12.968 bonds (distance) P-C4' energy: -14.033 flat angles C4'-P-C4' energy: -12.093 flat angles P-C4'-P energy: -9.821 tors. eta vs tors. theta energy: -11.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -106.235673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.235673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.235673 (E_RNA) where: Base-Base interactions energy: -52.158 where: short stacking energy: -22.674 Base-Backbone interact. energy: -0.757 local terms energy: -53.321001 where: bonds (distance) C4'-P energy: -15.266 bonds (distance) P-C4' energy: -13.576 flat angles C4'-P-C4' energy: -13.998 flat angles P-C4'-P energy: -8.615 tors. eta vs tors. theta energy: -1.865 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: 10 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -100.160812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.160812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.160812 (E_RNA) where: Base-Base interactions energy: -48.377 where: short stacking energy: -33.538 Base-Backbone interact. energy: -0.094 local terms energy: -51.690333 where: bonds (distance) C4'-P energy: -13.280 bonds (distance) P-C4' energy: -13.988 flat angles C4'-P-C4' energy: -13.231 flat angles P-C4'-P energy: -4.554 tors. eta vs tors. theta energy: -6.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -90.806292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.806292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.806292 (E_RNA) where: Base-Base interactions energy: -34.786 where: short stacking energy: -34.786 Base-Backbone interact. energy: -0.102 local terms energy: -55.918116 where: bonds (distance) C4'-P energy: -15.383 bonds (distance) P-C4' energy: -18.458 flat angles C4'-P-C4' energy: -10.063 flat angles P-C4'-P energy: -5.077 tors. eta vs tors. theta energy: -6.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -85.190003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.190003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.190003 (E_RNA) where: Base-Base interactions energy: -32.135 where: short stacking energy: -32.135 Base-Backbone interact. energy: -0.097 local terms energy: -52.957077 where: bonds (distance) C4'-P energy: -15.411 bonds (distance) P-C4' energy: -14.771 flat angles C4'-P-C4' energy: -11.217 flat angles P-C4'-P energy: -6.465 tors. eta vs tors. theta energy: -5.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -82.002644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.002644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.002644 (E_RNA) where: Base-Base interactions energy: -33.573 where: short stacking energy: -32.648 Base-Backbone interact. energy: -0.428 local terms energy: -48.001944 where: bonds (distance) C4'-P energy: -8.030 bonds (distance) P-C4' energy: -12.709 flat angles C4'-P-C4' energy: -15.357 flat angles P-C4'-P energy: -5.848 tors. eta vs tors. theta energy: -6.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -72.219193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.219193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.219193 (E_RNA) where: Base-Base interactions energy: -24.165 where: short stacking energy: -20.248 Base-Backbone interact. energy: -0.132 local terms energy: -47.922324 where: bonds (distance) C4'-P energy: -9.136 bonds (distance) P-C4' energy: -17.095 flat angles C4'-P-C4' energy: -11.756 flat angles P-C4'-P energy: -11.587 tors. eta vs tors. theta energy: 1.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -200.800188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.800188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.800188 (E_RNA) where: Base-Base interactions energy: -120.556 where: short stacking energy: -71.751 Base-Backbone interact. energy: -0.010 local terms energy: -80.234346 where: bonds (distance) C4'-P energy: -14.194 bonds (distance) P-C4' energy: -17.280 flat angles C4'-P-C4' energy: -16.631 flat angles P-C4'-P energy: -13.380 tors. eta vs tors. theta energy: -18.749 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: 1 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -171.000267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.000267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.000267 (E_RNA) where: Base-Base interactions energy: -95.327 where: short stacking energy: -54.392 Base-Backbone interact. energy: -0.014 local terms energy: -75.659497 where: bonds (distance) C4'-P energy: -16.847 bonds (distance) P-C4' energy: -17.721 flat angles C4'-P-C4' energy: -14.547 flat angles P-C4'-P energy: -10.902 tors. eta vs tors. theta energy: -15.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -143.111678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.111678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.111678 (E_RNA) where: Base-Base interactions energy: -80.998 where: short stacking energy: -44.433 Base-Backbone interact. energy: -0.801 local terms energy: -61.313334 where: bonds (distance) C4'-P energy: -14.494 bonds (distance) P-C4' energy: -14.410 flat angles C4'-P-C4' energy: -12.704 flat angles P-C4'-P energy: -7.823 tors. eta vs tors. theta energy: -11.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -122.789582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.789582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.789582 (E_RNA) where: Base-Base interactions energy: -60.885 where: short stacking energy: -40.132 Base-Backbone interact. energy: -0.068 local terms energy: -61.837010 where: bonds (distance) C4'-P energy: -11.634 bonds (distance) P-C4' energy: -17.491 flat angles C4'-P-C4' energy: -14.613 flat angles P-C4'-P energy: -9.225 tors. eta vs tors. theta energy: -8.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -111.412066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.412066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.412066 (E_RNA) where: Base-Base interactions energy: -54.892 where: short stacking energy: -43.549 Base-Backbone interact. energy: 1.327 local terms energy: -57.847904 where: bonds (distance) C4'-P energy: -10.008 bonds (distance) P-C4' energy: -13.182 flat angles C4'-P-C4' energy: -16.205 flat angles P-C4'-P energy: -8.756 tors. eta vs tors. theta energy: -9.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -103.270764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.270764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.270764 (E_RNA) where: Base-Base interactions energy: -48.192 where: short stacking energy: -31.578 Base-Backbone interact. energy: 0.197 local terms energy: -55.275638 where: bonds (distance) C4'-P energy: -14.337 bonds (distance) P-C4' energy: -13.593 flat angles C4'-P-C4' energy: -15.255 flat angles P-C4'-P energy: -9.693 tors. eta vs tors. theta energy: -2.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -85.745310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.745310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.745310 (E_RNA) where: Base-Base interactions energy: -32.005 where: short stacking energy: -17.475 Base-Backbone interact. energy: -0.269 local terms energy: -53.470520 where: bonds (distance) C4'-P energy: -13.108 bonds (distance) P-C4' energy: -15.022 flat angles C4'-P-C4' energy: -14.173 flat angles P-C4'-P energy: -10.731 tors. eta vs tors. theta energy: -0.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -93.032928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.032928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.032928 (E_RNA) where: Base-Base interactions energy: -37.440 where: short stacking energy: -37.440 Base-Backbone interact. energy: -0.074 local terms energy: -55.518938 where: bonds (distance) C4'-P energy: -12.476 bonds (distance) P-C4' energy: -13.844 flat angles C4'-P-C4' energy: -11.511 flat angles P-C4'-P energy: -7.381 tors. eta vs tors. theta energy: -10.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -102.701849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.701849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.701849 (E_RNA) where: Base-Base interactions energy: -47.100 where: short stacking energy: -38.137 Base-Backbone interact. energy: -0.081 local terms energy: -55.521043 where: bonds (distance) C4'-P energy: -13.378 bonds (distance) P-C4' energy: -16.024 flat angles C4'-P-C4' energy: -15.386 flat angles P-C4'-P energy: -5.079 tors. eta vs tors. theta energy: -5.654 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: 10, replica: 7 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -74.586826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.586826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.586826 (E_RNA) where: Base-Base interactions energy: -27.735 where: short stacking energy: -22.777 Base-Backbone interact. energy: -0.399 local terms energy: -46.452301 where: bonds (distance) C4'-P energy: -13.643 bonds (distance) P-C4' energy: -10.813 flat angles C4'-P-C4' energy: -16.500 flat angles P-C4'-P energy: -6.567 tors. eta vs tors. theta energy: 1.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -201.000405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.000405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.000405 (E_RNA) where: Base-Base interactions energy: -119.182 where: short stacking energy: -70.729 Base-Backbone interact. energy: -0.571 local terms energy: -81.246683 where: bonds (distance) C4'-P energy: -13.254 bonds (distance) P-C4' energy: -17.509 flat angles C4'-P-C4' energy: -17.445 flat angles P-C4'-P energy: -10.861 tors. eta vs tors. theta energy: -22.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -187.602680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.602680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.602680 (E_RNA) where: Base-Base interactions energy: -109.100 where: short stacking energy: -73.690 Base-Backbone interact. energy: -0.010 local terms energy: -78.493602 where: bonds (distance) C4'-P energy: -15.311 bonds (distance) P-C4' energy: -18.175 flat angles C4'-P-C4' energy: -16.103 flat angles P-C4'-P energy: -10.296 tors. eta vs tors. theta energy: -18.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -110.680079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.680079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.680079 (E_RNA) where: Base-Base interactions energy: -45.857 where: short stacking energy: -41.578 Base-Backbone interact. energy: -0.180 local terms energy: -64.643836 where: bonds (distance) C4'-P energy: -16.513 bonds (distance) P-C4' energy: -15.404 flat angles C4'-P-C4' energy: -15.100 flat angles P-C4'-P energy: -7.993 tors. eta vs tors. theta energy: -9.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -153.945564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.945564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.945564 (E_RNA) where: Base-Base interactions energy: -88.075 where: short stacking energy: -45.649 Base-Backbone interact. energy: 0.117 local terms energy: -65.987440 where: bonds (distance) C4'-P energy: -15.855 bonds (distance) P-C4' energy: -16.382 flat angles C4'-P-C4' energy: -15.590 flat angles P-C4'-P energy: -8.564 tors. eta vs tors. theta energy: -9.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -114.306629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.306629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.306629 (E_RNA) where: Base-Base interactions energy: -59.759 where: short stacking energy: -45.328 Base-Backbone interact. energy: 0.249 local terms energy: -54.796846 where: bonds (distance) C4'-P energy: -10.919 bonds (distance) P-C4' energy: -11.031 flat angles C4'-P-C4' energy: -15.295 flat angles P-C4'-P energy: -9.700 tors. eta vs tors. theta energy: -7.853 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: 9 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -103.959662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.959662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.959662 (E_RNA) where: Base-Base interactions energy: -49.271 where: short stacking energy: -33.937 Base-Backbone interact. energy: 1.564 local terms energy: -56.253288 where: bonds (distance) C4'-P energy: -15.788 bonds (distance) P-C4' energy: -15.198 flat angles C4'-P-C4' energy: -9.165 flat angles P-C4'-P energy: -7.547 tors. eta vs tors. theta energy: -8.556 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: 3 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -83.860510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.860510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.860510 (E_RNA) where: Base-Base interactions energy: -27.040 where: short stacking energy: -26.799 Base-Backbone interact. energy: -0.719 local terms energy: -56.101657 where: bonds (distance) C4'-P energy: -15.490 bonds (distance) P-C4' energy: -17.112 flat angles C4'-P-C4' energy: -12.247 flat angles P-C4'-P energy: -8.398 tors. eta vs tors. theta energy: -2.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -87.214263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.214263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.214263 (E_RNA) where: Base-Base interactions energy: -39.643 where: short stacking energy: -35.644 Base-Backbone interact. energy: -0.678 local terms energy: -46.892752 where: bonds (distance) C4'-P energy: -10.272 bonds (distance) P-C4' energy: -10.014 flat angles C4'-P-C4' energy: -14.361 flat angles P-C4'-P energy: -3.750 tors. eta vs tors. theta energy: -8.496 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: 8 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -80.185697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.185697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.185697 (E_RNA) where: Base-Base interactions energy: -31.248 where: short stacking energy: -27.753 Base-Backbone interact. energy: -0.096 local terms energy: -48.841733 where: bonds (distance) C4'-P energy: -13.925 bonds (distance) P-C4' energy: -12.576 flat angles C4'-P-C4' energy: -6.952 flat angles P-C4'-P energy: -8.650 tors. eta vs tors. theta energy: -6.739 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: 151 Temperature: 1.350000 Total energy: -78.182347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.182347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.182347 (E_RNA) where: Base-Base interactions energy: -29.463 where: short stacking energy: -26.901 Base-Backbone interact. energy: -0.285 local terms energy: -48.434519 where: bonds (distance) C4'-P energy: -14.016 bonds (distance) P-C4' energy: -11.152 flat angles C4'-P-C4' energy: -10.093 flat angles P-C4'-P energy: -11.573 tors. eta vs tors. theta energy: -1.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -172.363018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.363018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.363018 (E_RNA) where: Base-Base interactions energy: -102.110 where: short stacking energy: -60.093 Base-Backbone interact. energy: -0.017 local terms energy: -70.236145 where: bonds (distance) C4'-P energy: -13.146 bonds (distance) P-C4' energy: -15.039 flat angles C4'-P-C4' energy: -18.476 flat angles P-C4'-P energy: -7.781 tors. eta vs tors. theta energy: -15.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -200.907363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.907363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.907363 (E_RNA) where: Base-Base interactions energy: -122.649 where: short stacking energy: -74.693 Base-Backbone interact. energy: -0.001 local terms energy: -78.256946 where: bonds (distance) C4'-P energy: -15.064 bonds (distance) P-C4' energy: -14.123 flat angles C4'-P-C4' energy: -17.016 flat angles P-C4'-P energy: -8.689 tors. eta vs tors. theta energy: -23.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -134.987546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.987546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.987546 (E_RNA) where: Base-Base interactions energy: -63.653 where: short stacking energy: -54.155 Base-Backbone interact. energy: -0.005 local terms energy: -71.329666 where: bonds (distance) C4'-P energy: -13.905 bonds (distance) P-C4' energy: -17.009 flat angles C4'-P-C4' energy: -11.876 flat angles P-C4'-P energy: -10.797 tors. eta vs tors. theta energy: -17.742 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: 6 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -112.833109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.833109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.833109 (E_RNA) where: Base-Base interactions energy: -52.410 where: short stacking energy: -36.787 Base-Backbone interact. energy: -0.245 local terms energy: -60.178577 where: bonds (distance) C4'-P energy: -12.782 bonds (distance) P-C4' energy: -16.089 flat angles C4'-P-C4' energy: -15.380 flat angles P-C4'-P energy: -8.394 tors. eta vs tors. theta energy: -7.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -112.126776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.126776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.126776 (E_RNA) where: Base-Base interactions energy: -48.276 where: short stacking energy: -38.592 Base-Backbone interact. energy: -0.837 local terms energy: -63.013932 where: bonds (distance) C4'-P energy: -14.769 bonds (distance) P-C4' energy: -15.461 flat angles C4'-P-C4' energy: -14.229 flat angles P-C4'-P energy: -12.414 tors. eta vs tors. theta energy: -6.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -90.935464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.935464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.935464 (E_RNA) where: Base-Base interactions energy: -29.379 where: short stacking energy: -29.379 Base-Backbone interact. energy: -0.946 local terms energy: -60.610018 where: bonds (distance) C4'-P energy: -15.896 bonds (distance) P-C4' energy: -16.396 flat angles C4'-P-C4' energy: -16.583 flat angles P-C4'-P energy: -6.020 tors. eta vs tors. theta energy: -5.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -92.835216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.835216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.835216 (E_RNA) where: Base-Base interactions energy: -40.961 where: short stacking energy: -38.017 Base-Backbone interact. energy: -0.149 local terms energy: -51.724763 where: bonds (distance) C4'-P energy: -12.220 bonds (distance) P-C4' energy: -15.215 flat angles C4'-P-C4' energy: -14.210 flat angles P-C4'-P energy: -9.871 tors. eta vs tors. theta energy: -0.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -77.921061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.921061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.921061 (E_RNA) where: Base-Base interactions energy: -33.111 where: short stacking energy: -26.819 Base-Backbone interact. energy: 0.933 local terms energy: -45.742942 where: bonds (distance) C4'-P energy: -8.519 bonds (distance) P-C4' energy: -13.000 flat angles C4'-P-C4' energy: -11.986 flat angles P-C4'-P energy: -10.389 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: 9, replica: 7 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -77.152845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.152845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.152845 (E_RNA) where: Base-Base interactions energy: -33.982 where: short stacking energy: -23.260 Base-Backbone interact. energy: 1.705 local terms energy: -44.875966 where: bonds (distance) C4'-P energy: -11.189 bonds (distance) P-C4' energy: -15.862 flat angles C4'-P-C4' energy: -13.218 flat angles P-C4'-P energy: -6.133 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: 10, replica: 8 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -73.774625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.774625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.774625 (E_RNA) where: Base-Base interactions energy: -20.304 where: short stacking energy: -19.893 Base-Backbone interact. energy: 1.103 local terms energy: -54.573669 where: bonds (distance) C4'-P energy: -15.043 bonds (distance) P-C4' energy: -14.304 flat angles C4'-P-C4' energy: -13.153 flat angles P-C4'-P energy: -7.462 tors. eta vs tors. theta energy: -4.613 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: 1 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -175.470738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.470738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.470738 (E_RNA) where: Base-Base interactions energy: -102.718 where: short stacking energy: -59.348 Base-Backbone interact. energy: -0.105 local terms energy: -72.648097 where: bonds (distance) C4'-P energy: -15.720 bonds (distance) P-C4' energy: -16.876 flat angles C4'-P-C4' energy: -14.523 flat angles P-C4'-P energy: -8.309 tors. eta vs tors. theta energy: -17.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -190.306738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.306738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.306738 (E_RNA) where: Base-Base interactions energy: -115.901 where: short stacking energy: -66.691 Base-Backbone interact. energy: -0.003 local terms energy: -74.402932 where: bonds (distance) C4'-P energy: -14.764 bonds (distance) P-C4' energy: -13.627 flat angles C4'-P-C4' energy: -15.624 flat angles P-C4'-P energy: -12.676 tors. eta vs tors. theta energy: -17.713 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: 10 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -133.682468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.682468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.682468 (E_RNA) where: Base-Base interactions energy: -66.993 where: short stacking energy: -46.624 Base-Backbone interact. energy: -0.068 local terms energy: -66.620771 where: bonds (distance) C4'-P energy: -15.023 bonds (distance) P-C4' energy: -18.221 flat angles C4'-P-C4' energy: -11.503 flat angles P-C4'-P energy: -11.292 tors. eta vs tors. theta energy: -10.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -117.274351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.274351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.274351 (E_RNA) where: Base-Base interactions energy: -53.890 where: short stacking energy: -38.112 Base-Backbone interact. energy: -0.035 local terms energy: -63.349711 where: bonds (distance) C4'-P energy: -14.048 bonds (distance) P-C4' energy: -17.556 flat angles C4'-P-C4' energy: -10.926 flat angles P-C4'-P energy: -12.282 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: 5, replica: 6 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -95.308696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.308696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.308696 (E_RNA) where: Base-Base interactions energy: -42.797 where: short stacking energy: -25.024 Base-Backbone interact. energy: -0.330 local terms energy: -52.181441 where: bonds (distance) C4'-P energy: -8.932 bonds (distance) P-C4' energy: -16.103 flat angles C4'-P-C4' energy: -13.222 flat angles P-C4'-P energy: -11.283 tors. eta vs tors. theta energy: -2.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -105.866469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.866469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.866469 (E_RNA) where: Base-Base interactions energy: -49.437 where: short stacking energy: -22.161 Base-Backbone interact. energy: -0.109 local terms energy: -56.321137 where: bonds (distance) C4'-P energy: -15.860 bonds (distance) P-C4' energy: -17.283 flat angles C4'-P-C4' energy: -12.978 flat angles P-C4'-P energy: -9.156 tors. eta vs tors. theta energy: -1.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -92.725435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.725435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.725435 (E_RNA) where: Base-Base interactions energy: -43.365 where: short stacking energy: -34.497 Base-Backbone interact. energy: -0.129 local terms energy: -49.231208 where: bonds (distance) C4'-P energy: -12.910 bonds (distance) P-C4' energy: -9.811 flat angles C4'-P-C4' energy: -12.982 flat angles P-C4'-P energy: -7.519 tors. eta vs tors. theta energy: -6.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -79.556459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.556459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.556459 (E_RNA) where: Base-Base interactions energy: -35.234 where: short stacking energy: -31.120 Base-Backbone interact. energy: -0.412 local terms energy: -43.910589 where: bonds (distance) C4'-P energy: -9.192 bonds (distance) P-C4' energy: -10.734 flat angles C4'-P-C4' energy: -12.392 flat angles P-C4'-P energy: -8.308 tors. eta vs tors. theta energy: -3.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -74.579983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.579983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.579983 (E_RNA) where: Base-Base interactions energy: -34.845 where: short stacking energy: -20.279 Base-Backbone interact. energy: -0.091 local terms energy: -39.644073 where: bonds (distance) C4'-P energy: -9.801 bonds (distance) P-C4' energy: -14.336 flat angles C4'-P-C4' energy: -11.738 flat angles P-C4'-P energy: -2.333 tors. eta vs tors. theta energy: -1.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -82.076817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.076817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.076817 (E_RNA) where: Base-Base interactions energy: -39.164 where: short stacking energy: -34.803 Base-Backbone interact. energy: 0.266 local terms energy: -43.179175 where: bonds (distance) C4'-P energy: -8.700 bonds (distance) P-C4' energy: -11.556 flat angles C4'-P-C4' energy: -11.749 flat angles P-C4'-P energy: -7.613 tors. eta vs tors. theta energy: -3.561 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: 1, replica: 2 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -198.427612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.427612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.427612 (E_RNA) where: Base-Base interactions energy: -117.366 where: short stacking energy: -70.665 Base-Backbone interact. energy: -0.471 local terms energy: -80.591011 where: bonds (distance) C4'-P energy: -15.320 bonds (distance) P-C4' energy: -15.709 flat angles C4'-P-C4' energy: -16.945 flat angles P-C4'-P energy: -12.230 tors. eta vs tors. theta energy: -20.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -175.462223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.462223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.462223 (E_RNA) where: Base-Base interactions energy: -103.230 where: short stacking energy: -62.953 Base-Backbone interact. energy: -0.277 local terms energy: -71.955869 where: bonds (distance) C4'-P energy: -16.077 bonds (distance) P-C4' energy: -14.522 flat angles C4'-P-C4' energy: -12.645 flat angles P-C4'-P energy: -10.977 tors. eta vs tors. theta energy: -17.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -132.989041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.989041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.989041 (E_RNA) where: Base-Base interactions energy: -64.761 where: short stacking energy: -47.880 Base-Backbone interact. energy: 0.571 local terms energy: -68.799560 where: bonds (distance) C4'-P energy: -10.721 bonds (distance) P-C4' energy: -17.598 flat angles C4'-P-C4' energy: -16.013 flat angles P-C4'-P energy: -10.997 tors. eta vs tors. theta energy: -13.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -115.532645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.532645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.532645 (E_RNA) where: Base-Base interactions energy: -55.177 where: short stacking energy: -46.467 Base-Backbone interact. energy: -0.018 local terms energy: -60.336973 where: bonds (distance) C4'-P energy: -13.075 bonds (distance) P-C4' energy: -16.667 flat angles C4'-P-C4' energy: -10.738 flat angles P-C4'-P energy: -10.729 tors. eta vs tors. theta energy: -9.128 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: 9 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -105.658709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.658709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.658709 (E_RNA) where: Base-Base interactions energy: -54.465 where: short stacking energy: -41.955 Base-Backbone interact. energy: -0.477 local terms energy: -50.716233 where: bonds (distance) C4'-P energy: -11.511 bonds (distance) P-C4' energy: -10.956 flat angles C4'-P-C4' energy: -13.225 flat angles P-C4'-P energy: -6.994 tors. eta vs tors. theta energy: -8.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -85.045337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.045337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.045337 (E_RNA) where: Base-Base interactions energy: -31.257 where: short stacking energy: -25.909 Base-Backbone interact. energy: -0.717 local terms energy: -53.071184 where: bonds (distance) C4'-P energy: -11.908 bonds (distance) P-C4' energy: -13.654 flat angles C4'-P-C4' energy: -15.577 flat angles P-C4'-P energy: -7.145 tors. eta vs tors. theta energy: -4.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -83.464910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.464910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.464910 (E_RNA) where: Base-Base interactions energy: -29.743 where: short stacking energy: -20.610 Base-Backbone interact. energy: -0.238 local terms energy: -53.483342 where: bonds (distance) C4'-P energy: -15.444 bonds (distance) P-C4' energy: -15.642 flat angles C4'-P-C4' energy: -16.579 flat angles P-C4'-P energy: -6.067 tors. eta vs tors. theta energy: 0.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -73.717113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.717113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.717113 (E_RNA) where: Base-Base interactions energy: -26.043 where: short stacking energy: -23.840 Base-Backbone interact. energy: 0.012 local terms energy: -47.685977 where: bonds (distance) C4'-P energy: -13.914 bonds (distance) P-C4' energy: -12.179 flat angles C4'-P-C4' energy: -15.489 flat angles P-C4'-P energy: -6.535 tors. eta vs tors. theta energy: 0.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -83.663844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.663844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.663844 (E_RNA) where: Base-Base interactions energy: -33.059 where: short stacking energy: -33.059 Base-Backbone interact. energy: -0.053 local terms energy: -50.551312 where: bonds (distance) C4'-P energy: -10.530 bonds (distance) P-C4' energy: -12.676 flat angles C4'-P-C4' energy: -12.075 flat angles P-C4'-P energy: -9.439 tors. eta vs tors. theta energy: -5.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -79.004388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.004388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.004388 (E_RNA) where: Base-Base interactions energy: -33.160 where: short stacking energy: -27.380 Base-Backbone interact. energy: -0.129 local terms energy: -45.715307 where: bonds (distance) C4'-P energy: -12.107 bonds (distance) P-C4' energy: -14.235 flat angles C4'-P-C4' energy: -10.965 flat angles P-C4'-P energy: -5.613 tors. eta vs tors. theta energy: -2.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -193.920214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.920214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.920214 (E_RNA) where: Base-Base interactions energy: -119.412 where: short stacking energy: -71.549 Base-Backbone interact. energy: -0.003 local terms energy: -74.505707 where: bonds (distance) C4'-P energy: -14.488 bonds (distance) P-C4' energy: -13.174 flat angles C4'-P-C4' energy: -16.507 flat angles P-C4'-P energy: -8.614 tors. eta vs tors. theta energy: -21.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -157.940422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.940422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.940422 (E_RNA) where: Base-Base interactions energy: -94.697 where: short stacking energy: -44.709 Base-Backbone interact. energy: 0.453 local terms energy: -63.696363 where: bonds (distance) C4'-P energy: -14.878 bonds (distance) P-C4' energy: -16.635 flat angles C4'-P-C4' energy: -12.591 flat angles P-C4'-P energy: -10.139 tors. eta vs tors. theta energy: -9.453 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: 10 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -130.667979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.667979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.667979 (E_RNA) where: Base-Base interactions energy: -74.778 where: short stacking energy: -36.910 Base-Backbone interact. energy: 0.787 local terms energy: -56.677012 where: bonds (distance) C4'-P energy: -14.964 bonds (distance) P-C4' energy: -13.916 flat angles C4'-P-C4' energy: -17.552 flat angles P-C4'-P energy: -8.520 tors. eta vs tors. theta energy: -1.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -127.112413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.112413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.112413 (E_RNA) where: Base-Base interactions energy: -55.928 where: short stacking energy: -48.518 Base-Backbone interact. energy: -0.173 local terms energy: -71.011443 where: bonds (distance) C4'-P energy: -11.346 bonds (distance) P-C4' energy: -16.099 flat angles C4'-P-C4' energy: -16.990 flat angles P-C4'-P energy: -9.222 tors. eta vs tors. theta energy: -17.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -120.435305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.435305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.435305 (E_RNA) where: Base-Base interactions energy: -62.412 where: short stacking energy: -45.820 Base-Backbone interact. energy: -0.107 local terms energy: -57.915661 where: bonds (distance) C4'-P energy: -12.965 bonds (distance) P-C4' energy: -15.737 flat angles C4'-P-C4' energy: -12.529 flat angles P-C4'-P energy: -11.173 tors. eta vs tors. theta energy: -5.512 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: 7 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -103.710082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.710082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.710082 (E_RNA) where: Base-Base interactions energy: -47.216 where: short stacking energy: -30.583 Base-Backbone interact. energy: -0.534 local terms energy: -55.959922 where: bonds (distance) C4'-P energy: -13.636 bonds (distance) P-C4' energy: -13.351 flat angles C4'-P-C4' energy: -11.521 flat angles P-C4'-P energy: -7.856 tors. eta vs tors. theta energy: -9.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -117.514739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.514739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.514739 (E_RNA) where: Base-Base interactions energy: -63.168 where: short stacking energy: -49.271 Base-Backbone interact. energy: -0.307 local terms energy: -54.039939 where: bonds (distance) C4'-P energy: -15.382 bonds (distance) P-C4' energy: -13.177 flat angles C4'-P-C4' energy: -11.255 flat angles P-C4'-P energy: -9.247 tors. eta vs tors. theta energy: -4.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -85.039933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.039933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.039933 (E_RNA) where: Base-Base interactions energy: -26.826 where: short stacking energy: -26.826 Base-Backbone interact. energy: -0.131 local terms energy: -58.083519 where: bonds (distance) C4'-P energy: -14.902 bonds (distance) P-C4' energy: -14.484 flat angles C4'-P-C4' energy: -9.267 flat angles P-C4'-P energy: -9.899 tors. eta vs tors. theta energy: -9.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -72.491700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.491700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.491700 (E_RNA) where: Base-Base interactions energy: -27.710 where: short stacking energy: -23.001 Base-Backbone interact. energy: 0.634 local terms energy: -45.415488 where: bonds (distance) C4'-P energy: -11.419 bonds (distance) P-C4' energy: -13.200 flat angles C4'-P-C4' energy: -13.976 flat angles P-C4'-P energy: -9.135 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: 155 Temperature: 1.350000 Total energy: -86.798149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.798149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.798149 (E_RNA) where: Base-Base interactions energy: -30.873 where: short stacking energy: -30.873 Base-Backbone interact. energy: -0.160 local terms energy: -55.765673 where: bonds (distance) C4'-P energy: -14.484 bonds (distance) P-C4' energy: -10.552 flat angles C4'-P-C4' energy: -13.263 flat angles P-C4'-P energy: -10.172 tors. eta vs tors. theta energy: -7.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -203.923192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.923192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.923192 (E_RNA) where: Base-Base interactions energy: -123.504 where: short stacking energy: -74.328 Base-Backbone interact. energy: -0.062 local terms energy: -80.357427 where: bonds (distance) C4'-P energy: -13.676 bonds (distance) P-C4' energy: -14.758 flat angles C4'-P-C4' energy: -18.222 flat angles P-C4'-P energy: -10.460 tors. eta vs tors. theta energy: -23.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -171.515140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.515140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.515140 (E_RNA) where: Base-Base interactions energy: -106.434 where: short stacking energy: -60.937 Base-Backbone interact. energy: -0.236 local terms energy: -64.844816 where: bonds (distance) C4'-P energy: -13.155 bonds (distance) P-C4' energy: -16.250 flat angles C4'-P-C4' energy: -15.687 flat angles P-C4'-P energy: -5.254 tors. eta vs tors. theta energy: -14.499 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: 3, replica: 9 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -119.739096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.739096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.739096 (E_RNA) where: Base-Base interactions energy: -53.897 where: short stacking energy: -53.897 Base-Backbone interact. energy: -0.018 local terms energy: -65.824087 where: bonds (distance) C4'-P energy: -13.748 bonds (distance) P-C4' energy: -16.487 flat angles C4'-P-C4' energy: -12.115 flat angles P-C4'-P energy: -11.192 tors. eta vs tors. theta energy: -12.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -129.743548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.743548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.743548 (E_RNA) where: Base-Base interactions energy: -68.780 where: short stacking energy: -38.374 Base-Backbone interact. energy: -0.205 local terms energy: -60.758061 where: bonds (distance) C4'-P energy: -16.582 bonds (distance) P-C4' energy: -16.825 flat angles C4'-P-C4' energy: -10.960 flat angles P-C4'-P energy: -8.909 tors. eta vs tors. theta energy: -7.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -129.790467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.790467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.790467 (E_RNA) where: Base-Base interactions energy: -71.493 where: short stacking energy: -39.322 Base-Backbone interact. energy: -0.560 local terms energy: -57.737729 where: bonds (distance) C4'-P energy: -11.578 bonds (distance) P-C4' energy: -15.899 flat angles C4'-P-C4' energy: -14.916 flat angles P-C4'-P energy: -8.728 tors. eta vs tors. theta energy: -6.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -106.811762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.811762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.811762 (E_RNA) where: Base-Base interactions energy: -45.233 where: short stacking energy: -37.029 Base-Backbone interact. energy: -0.127 local terms energy: -61.451602 where: bonds (distance) C4'-P energy: -14.649 bonds (distance) P-C4' energy: -16.121 flat angles C4'-P-C4' energy: -13.905 flat angles P-C4'-P energy: -10.055 tors. eta vs tors. theta energy: -6.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -103.587126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.587126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.587126 (E_RNA) where: Base-Base interactions energy: -42.973 where: short stacking energy: -42.973 Base-Backbone interact. energy: 0.791 local terms energy: -61.404573 where: bonds (distance) C4'-P energy: -14.877 bonds (distance) P-C4' energy: -11.889 flat angles C4'-P-C4' energy: -15.832 flat angles P-C4'-P energy: -8.850 tors. eta vs tors. theta energy: -9.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -85.510798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.510798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.510798 (E_RNA) where: Base-Base interactions energy: -31.702 where: short stacking energy: -30.967 Base-Backbone interact. energy: -0.118 local terms energy: -53.690292 where: bonds (distance) C4'-P energy: -8.965 bonds (distance) P-C4' energy: -15.990 flat angles C4'-P-C4' energy: -13.335 flat angles P-C4'-P energy: -6.824 tors. eta vs tors. theta energy: -8.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -75.779388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.779388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.779388 (E_RNA) where: Base-Base interactions energy: -24.735 where: short stacking energy: -20.208 Base-Backbone interact. energy: -0.471 local terms energy: -50.572998 where: bonds (distance) C4'-P energy: -7.670 bonds (distance) P-C4' energy: -18.243 flat angles C4'-P-C4' energy: -13.153 flat angles P-C4'-P energy: -8.177 tors. eta vs tors. theta energy: -3.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -89.248083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.248083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.248083 (E_RNA) where: Base-Base interactions energy: -35.083 where: short stacking energy: -35.083 Base-Backbone interact. energy: -1.158 local terms energy: -53.006511 where: bonds (distance) C4'-P energy: -12.397 bonds (distance) P-C4' energy: -13.510 flat angles C4'-P-C4' energy: -12.350 flat angles P-C4'-P energy: -6.195 tors. eta vs tors. theta energy: -8.555 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: 2 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -190.980886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.980886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.980886 (E_RNA) where: Base-Base interactions energy: -118.551 where: short stacking energy: -69.623 Base-Backbone interact. energy: -0.088 local terms energy: -72.341424 where: bonds (distance) C4'-P energy: -14.449 bonds (distance) P-C4' energy: -18.193 flat angles C4'-P-C4' energy: -15.977 flat angles P-C4'-P energy: -7.955 tors. eta vs tors. theta energy: -15.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -165.302604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.302604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.302604 (E_RNA) where: Base-Base interactions energy: -99.507 where: short stacking energy: -44.450 Base-Backbone interact. energy: -0.726 local terms energy: -65.069172 where: bonds (distance) C4'-P energy: -15.543 bonds (distance) P-C4' energy: -13.608 flat angles C4'-P-C4' energy: -16.329 flat angles P-C4'-P energy: -10.534 tors. eta vs tors. theta energy: -9.054 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: 9 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -101.661106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.661106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.661106 (E_RNA) where: Base-Base interactions energy: -40.083 where: short stacking energy: -38.409 Base-Backbone interact. energy: -0.075 local terms energy: -61.502281 where: bonds (distance) C4'-P energy: -14.629 bonds (distance) P-C4' energy: -16.777 flat angles C4'-P-C4' energy: -13.219 flat angles P-C4'-P energy: -7.219 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: 4, replica: 10 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -126.706222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.706222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.706222 (E_RNA) where: Base-Base interactions energy: -68.487 where: short stacking energy: -31.869 Base-Backbone interact. energy: -0.102 local terms energy: -58.117198 where: bonds (distance) C4'-P energy: -12.798 bonds (distance) P-C4' energy: -17.559 flat angles C4'-P-C4' energy: -11.104 flat angles P-C4'-P energy: -10.060 tors. eta vs tors. theta energy: -6.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -130.301479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.301479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.301479 (E_RNA) where: Base-Base interactions energy: -68.320 where: short stacking energy: -46.168 Base-Backbone interact. energy: -0.068 local terms energy: -61.912685 where: bonds (distance) C4'-P energy: -12.302 bonds (distance) P-C4' energy: -14.877 flat angles C4'-P-C4' energy: -14.812 flat angles P-C4'-P energy: -11.957 tors. eta vs tors. theta energy: -7.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -112.595902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.595902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.595902 (E_RNA) where: Base-Base interactions energy: -55.989 where: short stacking energy: -28.514 Base-Backbone interact. energy: -0.180 local terms energy: -56.426565 where: bonds (distance) C4'-P energy: -13.671 bonds (distance) P-C4' energy: -12.627 flat angles C4'-P-C4' energy: -13.832 flat angles P-C4'-P energy: -10.759 tors. eta vs tors. theta energy: -5.537 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: 5 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -103.824383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.824383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.824383 (E_RNA) where: Base-Base interactions energy: -47.660 where: short stacking energy: -40.838 Base-Backbone interact. energy: -0.020 local terms energy: -56.143545 where: bonds (distance) C4'-P energy: -11.126 bonds (distance) P-C4' energy: -11.852 flat angles C4'-P-C4' energy: -14.922 flat angles P-C4'-P energy: -8.538 tors. eta vs tors. theta energy: -9.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -93.226629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.226629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.226629 (E_RNA) where: Base-Base interactions energy: -31.403 where: short stacking energy: -31.403 Base-Backbone interact. energy: -0.158 local terms energy: -61.666417 where: bonds (distance) C4'-P energy: -14.657 bonds (distance) P-C4' energy: -12.471 flat angles C4'-P-C4' energy: -12.242 flat angles P-C4'-P energy: -12.583 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: 9, replica: 6 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -79.883682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.883682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.883682 (E_RNA) where: Base-Base interactions energy: -27.113 where: short stacking energy: -23.503 Base-Backbone interact. energy: -0.109 local terms energy: -52.661812 where: bonds (distance) C4'-P energy: -15.051 bonds (distance) P-C4' energy: -16.171 flat angles C4'-P-C4' energy: -7.372 flat angles P-C4'-P energy: -8.429 tors. eta vs tors. theta energy: -5.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -79.016878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.016878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.016878 (E_RNA) where: Base-Base interactions energy: -32.474 where: short stacking energy: -13.543 Base-Backbone interact. energy: -0.205 local terms energy: -46.337007 where: bonds (distance) C4'-P energy: -10.434 bonds (distance) P-C4' energy: -17.573 flat angles C4'-P-C4' energy: -13.123 flat angles P-C4'-P energy: -6.772 tors. eta vs tors. theta energy: 1.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -197.931942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.931942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.931942 (E_RNA) where: Base-Base interactions energy: -119.107 where: short stacking energy: -69.782 Base-Backbone interact. energy: -0.005 local terms energy: -78.819996 where: bonds (distance) C4'-P energy: -15.088 bonds (distance) P-C4' energy: -16.565 flat angles C4'-P-C4' energy: -14.917 flat angles P-C4'-P energy: -11.287 tors. eta vs tors. theta energy: -20.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -193.002649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.002649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.002649 (E_RNA) where: Base-Base interactions energy: -126.586 where: short stacking energy: -58.566 Base-Backbone interact. energy: -0.109 local terms energy: -66.307881 where: bonds (distance) C4'-P energy: -11.048 bonds (distance) P-C4' energy: -12.341 flat angles C4'-P-C4' energy: -16.896 flat angles P-C4'-P energy: -11.918 tors. eta vs tors. theta energy: -14.105 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: 10 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -115.644530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.644530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.644530 (E_RNA) where: Base-Base interactions energy: -52.004 where: short stacking energy: -52.004 Base-Backbone interact. energy: -0.006 local terms energy: -63.634628 where: bonds (distance) C4'-P energy: -11.212 bonds (distance) P-C4' energy: -16.412 flat angles C4'-P-C4' energy: -17.178 flat angles P-C4'-P energy: -9.233 tors. eta vs tors. theta energy: -9.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -116.789633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.789633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.789633 (E_RNA) where: Base-Base interactions energy: -64.494 where: short stacking energy: -49.919 Base-Backbone interact. energy: -0.105 local terms energy: -52.190952 where: bonds (distance) C4'-P energy: -13.007 bonds (distance) P-C4' energy: -12.062 flat angles C4'-P-C4' energy: -12.417 flat angles P-C4'-P energy: -5.495 tors. eta vs tors. theta energy: -9.209 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: 8 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -106.004612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.004612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.004612 (E_RNA) where: Base-Base interactions energy: -42.967 where: short stacking energy: -42.967 Base-Backbone interact. energy: -0.145 local terms energy: -62.893230 where: bonds (distance) C4'-P energy: -12.691 bonds (distance) P-C4' energy: -12.786 flat angles C4'-P-C4' energy: -15.647 flat angles P-C4'-P energy: -11.224 tors. eta vs tors. theta energy: -10.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -113.495268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.495268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.495268 (E_RNA) where: Base-Base interactions energy: -55.144 where: short stacking energy: -30.094 Base-Backbone interact. energy: -0.021 local terms energy: -58.330169 where: bonds (distance) C4'-P energy: -10.756 bonds (distance) P-C4' energy: -16.061 flat angles C4'-P-C4' energy: -16.150 flat angles P-C4'-P energy: -9.890 tors. eta vs tors. theta energy: -5.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -91.346487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.346487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.346487 (E_RNA) where: Base-Base interactions energy: -38.107 where: short stacking energy: -34.396 Base-Backbone interact. energy: -0.392 local terms energy: -52.847377 where: bonds (distance) C4'-P energy: -13.726 bonds (distance) P-C4' energy: -12.939 flat angles C4'-P-C4' energy: -15.646 flat angles P-C4'-P energy: -4.398 tors. eta vs tors. theta energy: -6.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -92.728617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.728617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.728617 (E_RNA) where: Base-Base interactions energy: -48.961 where: short stacking energy: -29.324 Base-Backbone interact. energy: -1.268 local terms energy: -42.500431 where: bonds (distance) C4'-P energy: -14.198 bonds (distance) P-C4' energy: -13.276 flat angles C4'-P-C4' energy: -10.866 flat angles P-C4'-P energy: -3.627 tors. eta vs tors. theta energy: -0.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -85.057777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.057777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.057777 (E_RNA) where: Base-Base interactions energy: -31.072 where: short stacking energy: -31.572 Base-Backbone interact. energy: -0.133 local terms energy: -53.852539 where: bonds (distance) C4'-P energy: -12.922 bonds (distance) P-C4' energy: -14.656 flat angles C4'-P-C4' energy: -12.701 flat angles P-C4'-P energy: -7.377 tors. eta vs tors. theta energy: -6.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -74.371843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.371843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.371843 (E_RNA) where: Base-Base interactions energy: -35.842 where: short stacking energy: -22.777 Base-Backbone interact. energy: -0.292 local terms energy: -38.237376 where: bonds (distance) C4'-P energy: -13.452 bonds (distance) P-C4' energy: -7.782 flat angles C4'-P-C4' energy: -12.349 flat angles P-C4'-P energy: -1.485 tors. eta vs tors. theta energy: -3.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -204.495465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.495465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.495465 (E_RNA) where: Base-Base interactions energy: -124.477 where: short stacking energy: -74.483 Base-Backbone interact. energy: -0.013 local terms energy: -80.005501 where: bonds (distance) C4'-P energy: -14.782 bonds (distance) P-C4' energy: -15.375 flat angles C4'-P-C4' energy: -15.032 flat angles P-C4'-P energy: -12.150 tors. eta vs tors. theta energy: -22.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -182.770795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.770795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.770795 (E_RNA) where: Base-Base interactions energy: -116.128 where: short stacking energy: -53.607 Base-Backbone interact. energy: 0.387 local terms energy: -67.029818 where: bonds (distance) C4'-P energy: -11.221 bonds (distance) P-C4' energy: -14.532 flat angles C4'-P-C4' energy: -16.579 flat angles P-C4'-P energy: -12.034 tors. eta vs tors. theta energy: -12.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -119.922113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.922113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.922113 (E_RNA) where: Base-Base interactions energy: -63.372 where: short stacking energy: -46.100 Base-Backbone interact. energy: -1.075 local terms energy: -55.474940 where: bonds (distance) C4'-P energy: -7.333 bonds (distance) P-C4' energy: -13.371 flat angles C4'-P-C4' energy: -14.931 flat angles P-C4'-P energy: -10.899 tors. eta vs tors. theta energy: -8.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -122.298059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.298059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.298059 (E_RNA) where: Base-Base interactions energy: -56.275 where: short stacking energy: -50.887 Base-Backbone interact. energy: -0.594 local terms energy: -65.429336 where: bonds (distance) C4'-P energy: -16.141 bonds (distance) P-C4' energy: -12.474 flat angles C4'-P-C4' energy: -13.470 flat angles P-C4'-P energy: -9.051 tors. eta vs tors. theta energy: -14.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -110.195897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.195897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.195897 (E_RNA) where: Base-Base interactions energy: -55.484 where: short stacking energy: -42.081 Base-Backbone interact. energy: -0.430 local terms energy: -54.282068 where: bonds (distance) C4'-P energy: -16.209 bonds (distance) P-C4' energy: -14.399 flat angles C4'-P-C4' energy: -6.500 flat angles P-C4'-P energy: -9.710 tors. eta vs tors. theta energy: -7.464 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: 7 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -104.516365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.516365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.516365 (E_RNA) where: Base-Base interactions energy: -47.723 where: short stacking energy: -46.097 Base-Backbone interact. energy: -0.002 local terms energy: -56.792186 where: bonds (distance) C4'-P energy: -14.782 bonds (distance) P-C4' energy: -13.421 flat angles C4'-P-C4' energy: -12.222 flat angles P-C4'-P energy: -7.407 tors. eta vs tors. theta energy: -8.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -90.231861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.231861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.231861 (E_RNA) where: Base-Base interactions energy: -39.935 where: short stacking energy: -25.945 Base-Backbone interact. energy: -0.166 local terms energy: -50.131422 where: bonds (distance) C4'-P energy: -12.560 bonds (distance) P-C4' energy: -16.214 flat angles C4'-P-C4' energy: -11.973 flat angles P-C4'-P energy: -6.401 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: 8, replica: 4 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -95.622528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.622528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.622528 (E_RNA) where: Base-Base interactions energy: -42.199 where: short stacking energy: -24.934 Base-Backbone interact. energy: -0.277 local terms energy: -53.146697 where: bonds (distance) C4'-P energy: -16.061 bonds (distance) P-C4' energy: -15.586 flat angles C4'-P-C4' energy: -12.163 flat angles P-C4'-P energy: -8.097 tors. eta vs tors. theta energy: -1.240 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: 5 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -77.833618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.833618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.833618 (E_RNA) where: Base-Base interactions energy: -30.243 where: short stacking energy: -30.243 Base-Backbone interact. energy: -0.229 local terms energy: -47.361588 where: bonds (distance) C4'-P energy: -8.173 bonds (distance) P-C4' energy: -16.395 flat angles C4'-P-C4' energy: -8.796 flat angles P-C4'-P energy: -10.518 tors. eta vs tors. theta energy: -3.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -73.218396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.218396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.218396 (E_RNA) where: Base-Base interactions energy: -21.542 where: short stacking energy: -21.542 Base-Backbone interact. energy: -0.145 local terms energy: -51.531620 where: bonds (distance) C4'-P energy: -15.098 bonds (distance) P-C4' energy: -10.093 flat angles C4'-P-C4' energy: -7.220 flat angles P-C4'-P energy: -12.423 tors. eta vs tors. theta energy: -6.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -196.696281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.696281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.696281 (E_RNA) where: Base-Base interactions energy: -129.899 where: short stacking energy: -59.187 Base-Backbone interact. energy: -0.629 local terms energy: -66.168296 where: bonds (distance) C4'-P energy: -12.596 bonds (distance) P-C4' energy: -13.878 flat angles C4'-P-C4' energy: -15.771 flat angles P-C4'-P energy: -12.014 tors. eta vs tors. theta energy: -11.909 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: 2 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -198.942916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.942916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.942916 (E_RNA) where: Base-Base interactions energy: -119.903 where: short stacking energy: -73.704 Base-Backbone interact. energy: -0.036 local terms energy: -79.003728 where: bonds (distance) C4'-P energy: -12.124 bonds (distance) P-C4' energy: -16.638 flat angles C4'-P-C4' energy: -14.606 flat angles P-C4'-P energy: -12.913 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: 160 Temperature: 1.000000 Total energy: -130.832181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.832181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.832181 (E_RNA) where: Base-Base interactions energy: -61.230 where: short stacking energy: -45.574 Base-Backbone interact. energy: -0.760 local terms energy: -68.841786 where: bonds (distance) C4'-P energy: -13.349 bonds (distance) P-C4' energy: -17.347 flat angles C4'-P-C4' energy: -13.493 flat angles P-C4'-P energy: -11.608 tors. eta vs tors. theta energy: -13.045 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: 10 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -121.403585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.403585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.403585 (E_RNA) where: Base-Base interactions energy: -55.556 where: short stacking energy: -50.488 Base-Backbone interact. energy: -0.499 local terms energy: -65.348043 where: bonds (distance) C4'-P energy: -15.941 bonds (distance) P-C4' energy: -12.486 flat angles C4'-P-C4' energy: -17.625 flat angles P-C4'-P energy: -11.305 tors. eta vs tors. theta energy: -7.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -123.847047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.847047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.847047 (E_RNA) where: Base-Base interactions energy: -57.777 where: short stacking energy: -36.377 Base-Backbone interact. energy: -0.412 local terms energy: -65.657847 where: bonds (distance) C4'-P energy: -16.118 bonds (distance) P-C4' energy: -16.353 flat angles C4'-P-C4' energy: -15.545 flat angles P-C4'-P energy: -11.313 tors. eta vs tors. theta energy: -6.329 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: 6, replica: 7 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -101.817356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.817356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.817356 (E_RNA) where: Base-Base interactions energy: -49.225 where: short stacking energy: -31.158 Base-Backbone interact. energy: -0.118 local terms energy: -52.474494 where: bonds (distance) C4'-P energy: -14.919 bonds (distance) P-C4' energy: -16.610 flat angles C4'-P-C4' energy: -6.030 flat angles P-C4'-P energy: -11.074 tors. eta vs tors. theta energy: -3.843 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: 4 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -98.226913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.226913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.226913 (E_RNA) where: Base-Base interactions energy: -42.639 where: short stacking energy: -29.030 Base-Backbone interact. energy: -0.136 local terms energy: -55.451801 where: bonds (distance) C4'-P energy: -13.482 bonds (distance) P-C4' energy: -15.885 flat angles C4'-P-C4' energy: -10.666 flat angles P-C4'-P energy: -9.895 tors. eta vs tors. theta energy: -5.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -88.825899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.825899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.825899 (E_RNA) where: Base-Base interactions energy: -36.645 where: short stacking energy: -29.896 Base-Backbone interact. energy: 0.204 local terms energy: -52.385157 where: bonds (distance) C4'-P energy: -12.488 bonds (distance) P-C4' energy: -15.349 flat angles C4'-P-C4' energy: -10.333 flat angles P-C4'-P energy: -7.256 tors. eta vs tors. theta energy: -6.959 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: 5 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -91.364465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.364465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.364465 (E_RNA) where: Base-Base interactions energy: -32.568 where: short stacking energy: -25.754 Base-Backbone interact. energy: -0.098 local terms energy: -58.698081 where: bonds (distance) C4'-P energy: -13.793 bonds (distance) P-C4' energy: -14.408 flat angles C4'-P-C4' energy: -13.254 flat angles P-C4'-P energy: -12.852 tors. eta vs tors. theta energy: -4.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -73.127742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.127742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.127742 (E_RNA) where: Base-Base interactions energy: -25.533 where: short stacking energy: -21.587 Base-Backbone interact. energy: -0.250 local terms energy: -47.345213 where: bonds (distance) C4'-P energy: -12.890 bonds (distance) P-C4' energy: -12.812 flat angles C4'-P-C4' energy: -11.486 flat angles P-C4'-P energy: -6.658 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: 1, replica: 1 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -190.463746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.463746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.463746 (E_RNA) where: Base-Base interactions energy: -114.917 where: short stacking energy: -61.506 Base-Backbone interact. energy: -0.028 local terms energy: -75.518648 where: bonds (distance) C4'-P energy: -15.374 bonds (distance) P-C4' energy: -14.648 flat angles C4'-P-C4' energy: -16.258 flat angles P-C4'-P energy: -10.246 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: 2, replica: 2 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -195.279861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.279861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.279861 (E_RNA) where: Base-Base interactions energy: -114.732 where: short stacking energy: -66.549 Base-Backbone interact. energy: -0.071 local terms energy: -80.476703 where: bonds (distance) C4'-P energy: -16.139 bonds (distance) P-C4' energy: -15.347 flat angles C4'-P-C4' energy: -16.686 flat angles P-C4'-P energy: -8.489 tors. eta vs tors. theta energy: -23.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -150.863385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.863385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.863385 (E_RNA) where: Base-Base interactions energy: -82.681 where: short stacking energy: -48.454 Base-Backbone interact. energy: -0.091 local terms energy: -68.091198 where: bonds (distance) C4'-P energy: -14.257 bonds (distance) P-C4' energy: -17.672 flat angles C4'-P-C4' energy: -13.935 flat angles P-C4'-P energy: -10.546 tors. eta vs tors. theta energy: -11.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -114.078521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.078521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.078521 (E_RNA) where: Base-Base interactions energy: -52.505 where: short stacking energy: -42.250 Base-Backbone interact. energy: -0.002 local terms energy: -61.571422 where: bonds (distance) C4'-P energy: -13.883 bonds (distance) P-C4' energy: -15.151 flat angles C4'-P-C4' energy: -13.934 flat angles P-C4'-P energy: -6.082 tors. eta vs tors. theta energy: -12.521 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: 8 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -123.101090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.101090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.101090 (E_RNA) where: Base-Base interactions energy: -56.357 where: short stacking energy: -50.372 Base-Backbone interact. energy: -0.113 local terms energy: -66.630822 where: bonds (distance) C4'-P energy: -14.385 bonds (distance) P-C4' energy: -13.835 flat angles C4'-P-C4' energy: -16.722 flat angles P-C4'-P energy: -9.199 tors. eta vs tors. theta energy: -12.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -123.085838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.085838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.085838 (E_RNA) where: Base-Base interactions energy: -66.550 where: short stacking energy: -46.171 Base-Backbone interact. energy: -0.119 local terms energy: -56.416739 where: bonds (distance) C4'-P energy: -9.122 bonds (distance) P-C4' energy: -11.908 flat angles C4'-P-C4' energy: -12.639 flat angles P-C4'-P energy: -10.287 tors. eta vs tors. theta energy: -12.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -92.243196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.243196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.243196 (E_RNA) where: Base-Base interactions energy: -38.968 where: short stacking energy: -30.601 Base-Backbone interact. energy: -0.113 local terms energy: -53.162071 where: bonds (distance) C4'-P energy: -11.589 bonds (distance) P-C4' energy: -13.973 flat angles C4'-P-C4' energy: -12.321 flat angles P-C4'-P energy: -5.742 tors. eta vs tors. theta energy: -9.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -99.309501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.309501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.309501 (E_RNA) where: Base-Base interactions energy: -35.781 where: short stacking energy: -31.367 Base-Backbone interact. energy: -0.181 local terms energy: -63.347364 where: bonds (distance) C4'-P energy: -15.837 bonds (distance) P-C4' energy: -16.374 flat angles C4'-P-C4' energy: -11.241 flat angles P-C4'-P energy: -10.049 tors. eta vs tors. theta energy: -9.846 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: 5 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -72.336873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.336873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.336873 (E_RNA) where: Base-Base interactions energy: -21.525 where: short stacking energy: -21.525 Base-Backbone interact. energy: -0.244 local terms energy: -50.567448 where: bonds (distance) C4'-P energy: -12.827 bonds (distance) P-C4' energy: -16.135 flat angles C4'-P-C4' energy: -14.641 flat angles P-C4'-P energy: -6.617 tors. eta vs tors. theta energy: -0.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -77.331366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.331366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.331366 (E_RNA) where: Base-Base interactions energy: -28.438 where: short stacking energy: -25.526 Base-Backbone interact. energy: 4.304 local terms energy: -53.197818 where: bonds (distance) C4'-P energy: -13.718 bonds (distance) P-C4' energy: -14.740 flat angles C4'-P-C4' energy: -12.874 flat angles P-C4'-P energy: -7.859 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: 1, replica: 2 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -193.781499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.781499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.781499 (E_RNA) where: Base-Base interactions energy: -114.958 where: short stacking energy: -71.550 Base-Backbone interact. energy: -0.002 local terms energy: -78.821473 where: bonds (distance) C4'-P energy: -14.057 bonds (distance) P-C4' energy: -14.148 flat angles C4'-P-C4' energy: -13.549 flat angles P-C4'-P energy: -13.978 tors. eta vs tors. theta energy: -23.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -185.083107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.083107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.083107 (E_RNA) where: Base-Base interactions energy: -116.295 where: short stacking energy: -64.826 Base-Backbone interact. energy: -0.053 local terms energy: -68.734394 where: bonds (distance) C4'-P energy: -14.160 bonds (distance) P-C4' energy: -14.811 flat angles C4'-P-C4' energy: -13.856 flat angles P-C4'-P energy: -7.471 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: 3, replica: 9 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -152.129540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.129540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.129540 (E_RNA) where: Base-Base interactions energy: -88.558 where: short stacking energy: -61.020 Base-Backbone interact. energy: -0.438 local terms energy: -63.133335 where: bonds (distance) C4'-P energy: -8.965 bonds (distance) P-C4' energy: -11.651 flat angles C4'-P-C4' energy: -17.645 flat angles P-C4'-P energy: -8.211 tors. eta vs tors. theta energy: -16.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -135.884778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.884778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.884778 (E_RNA) where: Base-Base interactions energy: -73.263 where: short stacking energy: -40.859 Base-Backbone interact. energy: -0.654 local terms energy: -61.967956 where: bonds (distance) C4'-P energy: -15.523 bonds (distance) P-C4' energy: -13.327 flat angles C4'-P-C4' energy: -14.921 flat angles P-C4'-P energy: -11.106 tors. eta vs tors. theta energy: -7.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -101.392752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.392752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.392752 (E_RNA) where: Base-Base interactions energy: -38.981 where: short stacking energy: -37.907 Base-Backbone interact. energy: 0.465 local terms energy: -62.877279 where: bonds (distance) C4'-P energy: -14.443 bonds (distance) P-C4' energy: -17.601 flat angles C4'-P-C4' energy: -13.322 flat angles P-C4'-P energy: -9.604 tors. eta vs tors. theta energy: -7.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -96.636619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.636619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.636619 (E_RNA) where: Base-Base interactions energy: -43.271 where: short stacking energy: -39.267 Base-Backbone interact. energy: -0.040 local terms energy: -53.324939 where: bonds (distance) C4'-P energy: -10.824 bonds (distance) P-C4' energy: -14.652 flat angles C4'-P-C4' energy: -13.837 flat angles P-C4'-P energy: -7.657 tors. eta vs tors. theta energy: -6.355 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: 3 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -88.663379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.663379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.663379 (E_RNA) where: Base-Base interactions energy: -33.555 where: short stacking energy: -33.555 Base-Backbone interact. energy: -0.124 local terms energy: -54.984969 where: bonds (distance) C4'-P energy: -14.534 bonds (distance) P-C4' energy: -14.241 flat angles C4'-P-C4' energy: -13.185 flat angles P-C4'-P energy: -4.511 tors. eta vs tors. theta energy: -8.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -86.038557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.038557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.038557 (E_RNA) where: Base-Base interactions energy: -32.897 where: short stacking energy: -26.196 Base-Backbone interact. energy: 1.195 local terms energy: -54.335808 where: bonds (distance) C4'-P energy: -13.146 bonds (distance) P-C4' energy: -17.731 flat angles C4'-P-C4' energy: -11.172 flat angles P-C4'-P energy: -8.867 tors. eta vs tors. theta energy: -3.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -86.894871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.894871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.894871 (E_RNA) where: Base-Base interactions energy: -35.101 where: short stacking energy: -32.973 Base-Backbone interact. energy: -0.204 local terms energy: -51.589353 where: bonds (distance) C4'-P energy: -10.038 bonds (distance) P-C4' energy: -11.847 flat angles C4'-P-C4' energy: -14.694 flat angles P-C4'-P energy: -6.345 tors. eta vs tors. theta energy: -8.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -71.731340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.731340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.731340 (E_RNA) where: Base-Base interactions energy: -24.699 where: short stacking energy: -14.631 Base-Backbone interact. energy: -1.324 local terms energy: -45.708581 where: bonds (distance) C4'-P energy: -11.299 bonds (distance) P-C4' energy: -13.188 flat angles C4'-P-C4' energy: -16.454 flat angles P-C4'-P energy: -7.845 tors. eta vs tors. theta energy: 3.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -202.886048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.886048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.886048 (E_RNA) where: Base-Base interactions energy: -123.060 where: short stacking energy: -74.446 Base-Backbone interact. energy: -0.011 local terms energy: -79.814659 where: bonds (distance) C4'-P energy: -13.141 bonds (distance) P-C4' energy: -15.215 flat angles C4'-P-C4' energy: -15.913 flat angles P-C4'-P energy: -12.691 tors. eta vs tors. theta energy: -22.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -177.828600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.828600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.828600 (E_RNA) where: Base-Base interactions energy: -106.017 where: short stacking energy: -54.422 Base-Backbone interact. energy: -0.138 local terms energy: -71.673008 where: bonds (distance) C4'-P energy: -13.201 bonds (distance) P-C4' energy: -15.970 flat angles C4'-P-C4' energy: -15.371 flat angles P-C4'-P energy: -10.563 tors. eta vs tors. theta energy: -16.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -131.130444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.130444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.130444 (E_RNA) where: Base-Base interactions energy: -67.798 where: short stacking energy: -54.157 Base-Backbone interact. energy: -0.100 local terms energy: -63.232660 where: bonds (distance) C4'-P energy: -7.366 bonds (distance) P-C4' energy: -15.642 flat angles C4'-P-C4' energy: -15.466 flat angles P-C4'-P energy: -11.174 tors. eta vs tors. theta energy: -13.585 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: 4, replica: 10 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -134.735112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.735112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.735112 (E_RNA) where: Base-Base interactions energy: -80.306 where: short stacking energy: -48.626 Base-Backbone interact. energy: -0.048 local terms energy: -54.381002 where: bonds (distance) C4'-P energy: -7.872 bonds (distance) P-C4' energy: -13.229 flat angles C4'-P-C4' energy: -15.665 flat angles P-C4'-P energy: -6.886 tors. eta vs tors. theta energy: -10.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -104.040524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.040524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.040524 (E_RNA) where: Base-Base interactions energy: -52.757 where: short stacking energy: -36.422 Base-Backbone interact. energy: -0.285 local terms energy: -50.997671 where: bonds (distance) C4'-P energy: -13.298 bonds (distance) P-C4' energy: -13.868 flat angles C4'-P-C4' energy: -14.725 flat angles P-C4'-P energy: -4.218 tors. eta vs tors. theta energy: -4.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -93.247712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.247712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.247712 (E_RNA) where: Base-Base interactions energy: -39.487 where: short stacking energy: -39.487 Base-Backbone interact. energy: -0.036 local terms energy: -53.724501 where: bonds (distance) C4'-P energy: -14.476 bonds (distance) P-C4' energy: -16.249 flat angles C4'-P-C4' energy: -6.746 flat angles P-C4'-P energy: -8.419 tors. eta vs tors. theta energy: -7.834 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: 8 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -102.826462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.826462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.826462 (E_RNA) where: Base-Base interactions energy: -41.574 where: short stacking energy: -33.430 Base-Backbone interact. energy: -0.172 local terms energy: -61.081027 where: bonds (distance) C4'-P energy: -15.108 bonds (distance) P-C4' energy: -13.411 flat angles C4'-P-C4' energy: -11.894 flat angles P-C4'-P energy: -11.184 tors. eta vs tors. theta energy: -9.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -81.094350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.094350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.094350 (E_RNA) where: Base-Base interactions energy: -33.328 where: short stacking energy: -22.122 Base-Backbone interact. energy: -0.759 local terms energy: -47.007255 where: bonds (distance) C4'-P energy: -12.936 bonds (distance) P-C4' energy: -15.216 flat angles C4'-P-C4' energy: -14.674 flat angles P-C4'-P energy: -5.505 tors. eta vs tors. theta energy: 1.323 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: 163 Temperature: 1.300000 Total energy: -79.202932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.202932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.202932 (E_RNA) where: Base-Base interactions energy: -33.377 where: short stacking energy: -33.377 Base-Backbone interact. energy: -0.223 local terms energy: -45.602633 where: bonds (distance) C4'-P energy: -9.976 bonds (distance) P-C4' energy: -10.584 flat angles C4'-P-C4' energy: -10.703 flat angles P-C4'-P energy: -7.022 tors. eta vs tors. theta energy: -7.318 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: 5 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -80.172856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.172856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.172856 (E_RNA) where: Base-Base interactions energy: -20.925 where: short stacking energy: -20.925 Base-Backbone interact. energy: -0.215 local terms energy: -59.033117 where: bonds (distance) C4'-P energy: -15.614 bonds (distance) P-C4' energy: -13.933 flat angles C4'-P-C4' energy: -16.413 flat angles P-C4'-P energy: -11.737 tors. eta vs tors. theta energy: -1.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -204.077604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.077604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.077604 (E_RNA) where: Base-Base interactions energy: -124.084 where: short stacking energy: -72.507 Base-Backbone interact. energy: -0.547 local terms energy: -79.447218 where: bonds (distance) C4'-P energy: -13.047 bonds (distance) P-C4' energy: -16.908 flat angles C4'-P-C4' energy: -15.489 flat angles P-C4'-P energy: -12.568 tors. eta vs tors. theta energy: -21.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -177.774252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.774252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.774252 (E_RNA) where: Base-Base interactions energy: -102.187 where: short stacking energy: -66.570 Base-Backbone interact. energy: -0.147 local terms energy: -75.440440 where: bonds (distance) C4'-P energy: -15.718 bonds (distance) P-C4' energy: -16.642 flat angles C4'-P-C4' energy: -15.747 flat angles P-C4'-P energy: -11.566 tors. eta vs tors. theta energy: -15.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -147.277113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.277113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.277113 (E_RNA) where: Base-Base interactions energy: -85.781 where: short stacking energy: -49.404 Base-Backbone interact. energy: 0.158 local terms energy: -61.654284 where: bonds (distance) C4'-P energy: -12.036 bonds (distance) P-C4' energy: -16.678 flat angles C4'-P-C4' energy: -14.123 flat angles P-C4'-P energy: -8.497 tors. eta vs tors. theta energy: -10.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -106.091858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.091858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.091858 (E_RNA) where: Base-Base interactions energy: -48.609 where: short stacking energy: -44.052 Base-Backbone interact. energy: -0.029 local terms energy: -57.453971 where: bonds (distance) C4'-P energy: -15.387 bonds (distance) P-C4' energy: -12.750 flat angles C4'-P-C4' energy: -15.141 flat angles P-C4'-P energy: -6.299 tors. eta vs tors. theta energy: -7.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -99.709128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.709128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.709128 (E_RNA) where: Base-Base interactions energy: -44.356 where: short stacking energy: -44.356 Base-Backbone interact. energy: -0.136 local terms energy: -55.216936 where: bonds (distance) C4'-P energy: -13.386 bonds (distance) P-C4' energy: -13.266 flat angles C4'-P-C4' energy: -11.109 flat angles P-C4'-P energy: -7.907 tors. eta vs tors. theta energy: -9.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -101.549865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.549865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.549865 (E_RNA) where: Base-Base interactions energy: -40.163 where: short stacking energy: -39.188 Base-Backbone interact. energy: -0.006 local terms energy: -61.381404 where: bonds (distance) C4'-P energy: -13.573 bonds (distance) P-C4' energy: -15.878 flat angles C4'-P-C4' energy: -10.409 flat angles P-C4'-P energy: -9.859 tors. eta vs tors. theta energy: -11.662 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: 6 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -96.691408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.691408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.691408 (E_RNA) where: Base-Base interactions energy: -42.334 where: short stacking energy: -37.358 Base-Backbone interact. energy: -0.014 local terms energy: -54.343704 where: bonds (distance) C4'-P energy: -9.693 bonds (distance) P-C4' energy: -15.913 flat angles C4'-P-C4' energy: -13.363 flat angles P-C4'-P energy: -7.197 tors. eta vs tors. theta energy: -8.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -91.635792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.635792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.635792 (E_RNA) where: Base-Base interactions energy: -32.019 where: short stacking energy: -29.159 Base-Backbone interact. energy: -0.113 local terms energy: -59.503193 where: bonds (distance) C4'-P energy: -12.145 bonds (distance) P-C4' energy: -14.945 flat angles C4'-P-C4' energy: -15.217 flat angles P-C4'-P energy: -9.555 tors. eta vs tors. theta energy: -7.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -80.167455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.167455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.167455 (E_RNA) where: Base-Base interactions energy: -24.279 where: short stacking energy: -20.644 Base-Backbone interact. energy: -0.200 local terms energy: -55.688201 where: bonds (distance) C4'-P energy: -13.805 bonds (distance) P-C4' energy: -14.905 flat angles C4'-P-C4' energy: -14.391 flat angles P-C4'-P energy: -7.316 tors. eta vs tors. theta energy: -5.271 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: 5 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -92.831645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.831645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.831645 (E_RNA) where: Base-Base interactions energy: -41.355 where: short stacking energy: -20.415 Base-Backbone interact. energy: 6.149 local terms energy: -57.625530 where: bonds (distance) C4'-P energy: -15.513 bonds (distance) P-C4' energy: -16.397 flat angles C4'-P-C4' energy: -12.382 flat angles P-C4'-P energy: -11.776 tors. eta vs tors. theta energy: -1.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -205.634438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.634438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.634438 (E_RNA) where: Base-Base interactions energy: -131.433 where: short stacking energy: -63.046 Base-Backbone interact. energy: -0.104 local terms energy: -74.097164 where: bonds (distance) C4'-P energy: -14.973 bonds (distance) P-C4' energy: -16.604 flat angles C4'-P-C4' energy: -13.857 flat angles P-C4'-P energy: -10.182 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: 1 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -166.913628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.913628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.913628 (E_RNA) where: Base-Base interactions energy: -94.056 where: short stacking energy: -64.820 Base-Backbone interact. energy: -0.566 local terms energy: -72.291840 where: bonds (distance) C4'-P energy: -8.021 bonds (distance) P-C4' energy: -16.258 flat angles C4'-P-C4' energy: -16.534 flat angles P-C4'-P energy: -9.591 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: 3, replica: 10 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -145.930926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.930926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.930926 (E_RNA) where: Base-Base interactions energy: -86.077 where: short stacking energy: -48.640 Base-Backbone interact. energy: -0.213 local terms energy: -59.641715 where: bonds (distance) C4'-P energy: -15.183 bonds (distance) P-C4' energy: -10.285 flat angles C4'-P-C4' energy: -12.191 flat angles P-C4'-P energy: -9.853 tors. eta vs tors. theta energy: -12.129 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: 3 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -121.654330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.654330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.654330 (E_RNA) where: Base-Base interactions energy: -60.447 where: short stacking energy: -46.300 Base-Backbone interact. energy: -0.733 local terms energy: -60.473899 where: bonds (distance) C4'-P energy: -10.944 bonds (distance) P-C4' energy: -16.291 flat angles C4'-P-C4' energy: -14.986 flat angles P-C4'-P energy: -9.042 tors. eta vs tors. theta energy: -9.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -110.996290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.996290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.996290 (E_RNA) where: Base-Base interactions energy: -47.058 where: short stacking energy: -45.536 Base-Backbone interact. energy: -0.327 local terms energy: -63.610931 where: bonds (distance) C4'-P energy: -12.765 bonds (distance) P-C4' energy: -14.170 flat angles C4'-P-C4' energy: -17.473 flat angles P-C4'-P energy: -10.841 tors. eta vs tors. theta energy: -8.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -91.562972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.562972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.562972 (E_RNA) where: Base-Base interactions energy: -40.211 where: short stacking energy: -37.304 Base-Backbone interact. energy: -0.040 local terms energy: -51.312094 where: bonds (distance) C4'-P energy: -13.999 bonds (distance) P-C4' energy: -18.190 flat angles C4'-P-C4' energy: -7.847 flat angles P-C4'-P energy: -4.593 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: 7, replica: 4 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -93.242912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.242912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.242912 (E_RNA) where: Base-Base interactions energy: -36.903 where: short stacking energy: -31.125 Base-Backbone interact. energy: -0.306 local terms energy: -56.033058 where: bonds (distance) C4'-P energy: -15.808 bonds (distance) P-C4' energy: -17.412 flat angles C4'-P-C4' energy: -11.265 flat angles P-C4'-P energy: -6.241 tors. eta vs tors. theta energy: -5.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -82.810845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.810845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.810845 (E_RNA) where: Base-Base interactions energy: -31.381 where: short stacking energy: -23.276 Base-Backbone interact. energy: -0.177 local terms energy: -51.253183 where: bonds (distance) C4'-P energy: -14.119 bonds (distance) P-C4' energy: -15.265 flat angles C4'-P-C4' energy: -13.402 flat angles P-C4'-P energy: -6.712 tors. eta vs tors. theta energy: -1.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -85.994112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.994112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.994112 (E_RNA) where: Base-Base interactions energy: -33.375 where: short stacking energy: -30.262 Base-Backbone interact. energy: -0.054 local terms energy: -52.565135 where: bonds (distance) C4'-P energy: -8.227 bonds (distance) P-C4' energy: -16.375 flat angles C4'-P-C4' energy: -9.800 flat angles P-C4'-P energy: -11.577 tors. eta vs tors. theta energy: -6.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -76.360170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.360170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.360170 (E_RNA) where: Base-Base interactions energy: -25.961 where: short stacking energy: -23.396 Base-Backbone interact. energy: 0.444 local terms energy: -50.842928 where: bonds (distance) C4'-P energy: -17.105 bonds (distance) P-C4' energy: -15.669 flat angles C4'-P-C4' energy: -11.890 flat angles P-C4'-P energy: -8.669 tors. eta vs tors. theta energy: 2.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -202.858206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.858206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.858206 (E_RNA) where: Base-Base interactions energy: -125.775 where: short stacking energy: -67.033 Base-Backbone interact. energy: -0.038 local terms energy: -77.044576 where: bonds (distance) C4'-P energy: -14.211 bonds (distance) P-C4' energy: -15.228 flat angles C4'-P-C4' energy: -17.029 flat angles P-C4'-P energy: -14.604 tors. eta vs tors. theta energy: -15.972 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: 1 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -168.926466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.926466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.926466 (E_RNA) where: Base-Base interactions energy: -100.125 where: short stacking energy: -67.316 Base-Backbone interact. energy: -0.020 local terms energy: -68.782261 where: bonds (distance) C4'-P energy: -14.045 bonds (distance) P-C4' energy: -13.462 flat angles C4'-P-C4' energy: -16.340 flat angles P-C4'-P energy: -6.953 tors. eta vs tors. theta energy: -17.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -131.787259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.787259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.787259 (E_RNA) where: Base-Base interactions energy: -70.862 where: short stacking energy: -38.886 Base-Backbone interact. energy: -0.066 local terms energy: -60.859313 where: bonds (distance) C4'-P energy: -11.556 bonds (distance) P-C4' energy: -15.541 flat angles C4'-P-C4' energy: -15.614 flat angles P-C4'-P energy: -9.229 tors. eta vs tors. theta energy: -8.920 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: 3 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -99.978170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.978170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.978170 (E_RNA) where: Base-Base interactions energy: -35.986 where: short stacking energy: -35.986 Base-Backbone interact. energy: -0.017 local terms energy: -63.974808 where: bonds (distance) C4'-P energy: -16.305 bonds (distance) P-C4' energy: -16.154 flat angles C4'-P-C4' energy: -13.297 flat angles P-C4'-P energy: -10.551 tors. eta vs tors. theta energy: -7.668 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: 6 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -91.819226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.819226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.819226 (E_RNA) where: Base-Base interactions energy: -31.397 where: short stacking energy: -31.397 Base-Backbone interact. energy: -0.017 local terms energy: -60.405510 where: bonds (distance) C4'-P energy: -13.031 bonds (distance) P-C4' energy: -15.967 flat angles C4'-P-C4' energy: -18.106 flat angles P-C4'-P energy: -8.221 tors. eta vs tors. theta energy: -5.082 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: 166 Temperature: 1.150000 Total energy: -118.995417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.995417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.995417 (E_RNA) where: Base-Base interactions energy: -59.309 where: short stacking energy: -42.844 Base-Backbone interact. energy: -0.333 local terms energy: -59.353144 where: bonds (distance) C4'-P energy: -13.087 bonds (distance) P-C4' energy: -10.519 flat angles C4'-P-C4' energy: -12.809 flat angles P-C4'-P energy: -12.268 tors. eta vs tors. theta energy: -10.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -93.237163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.237163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.237163 (E_RNA) where: Base-Base interactions energy: -46.468 where: short stacking energy: -27.430 Base-Backbone interact. energy: -0.579 local terms energy: -46.189899 where: bonds (distance) C4'-P energy: -9.370 bonds (distance) P-C4' energy: -12.415 flat angles C4'-P-C4' energy: -12.598 flat angles P-C4'-P energy: -9.398 tors. eta vs tors. theta energy: -2.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -83.526101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.526101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.526101 (E_RNA) where: Base-Base interactions energy: -30.302 where: short stacking energy: -24.588 Base-Backbone interact. energy: -0.181 local terms energy: -53.042888 where: bonds (distance) C4'-P energy: -13.706 bonds (distance) P-C4' energy: -15.554 flat angles C4'-P-C4' energy: -12.533 flat angles P-C4'-P energy: -12.948 tors. eta vs tors. theta energy: 1.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -85.557896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.557896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.557896 (E_RNA) where: Base-Base interactions energy: -40.665 where: short stacking energy: -26.360 Base-Backbone interact. energy: -0.257 local terms energy: -44.635229 where: bonds (distance) C4'-P energy: -11.084 bonds (distance) P-C4' energy: -13.360 flat angles C4'-P-C4' energy: -9.696 flat angles P-C4'-P energy: -6.780 tors. eta vs tors. theta energy: -3.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -77.270367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.270367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.270367 (E_RNA) where: Base-Base interactions energy: -27.096 where: short stacking energy: -26.358 Base-Backbone interact. energy: 0.405 local terms energy: -50.578829 where: bonds (distance) C4'-P energy: -13.520 bonds (distance) P-C4' energy: -16.485 flat angles C4'-P-C4' energy: -12.886 flat angles P-C4'-P energy: -5.757 tors. eta vs tors. theta energy: -1.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -207.383933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.383933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.383933 (E_RNA) where: Base-Base interactions energy: -133.312 where: short stacking energy: -72.208 Base-Backbone interact. energy: -1.468 local terms energy: -72.603290 where: bonds (distance) C4'-P energy: -14.297 bonds (distance) P-C4' energy: -13.513 flat angles C4'-P-C4' energy: -17.816 flat angles P-C4'-P energy: -10.718 tors. eta vs tors. theta energy: -16.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -180.141586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.141586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.141586 (E_RNA) where: Base-Base interactions energy: -104.971 where: short stacking energy: -66.266 Base-Backbone interact. energy: -0.012 local terms energy: -75.158317 where: bonds (distance) C4'-P energy: -16.028 bonds (distance) P-C4' energy: -13.651 flat angles C4'-P-C4' energy: -14.061 flat angles P-C4'-P energy: -10.220 tors. eta vs tors. theta energy: -21.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -129.274350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.274350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.274350 (E_RNA) where: Base-Base interactions energy: -67.918 where: short stacking energy: -35.605 Base-Backbone interact. energy: -0.167 local terms energy: -61.189355 where: bonds (distance) C4'-P energy: -14.964 bonds (distance) P-C4' energy: -14.240 flat angles C4'-P-C4' energy: -16.462 flat angles P-C4'-P energy: -9.377 tors. eta vs tors. theta energy: -6.146 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: 6 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -107.595678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.595678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.595678 (E_RNA) where: Base-Base interactions energy: -54.301 where: short stacking energy: -43.170 Base-Backbone interact. energy: -0.231 local terms energy: -53.063455 where: bonds (distance) C4'-P energy: -12.194 bonds (distance) P-C4' energy: -10.394 flat angles C4'-P-C4' energy: -12.900 flat angles P-C4'-P energy: -7.337 tors. eta vs tors. theta energy: -10.239 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: 3 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -106.900117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.900117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.900117 (E_RNA) where: Base-Base interactions energy: -51.972 where: short stacking energy: -29.707 Base-Backbone interact. energy: -0.119 local terms energy: -54.809526 where: bonds (distance) C4'-P energy: -16.607 bonds (distance) P-C4' energy: -13.098 flat angles C4'-P-C4' energy: -10.307 flat angles P-C4'-P energy: -10.926 tors. eta vs tors. theta energy: -3.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -118.319239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.319239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.319239 (E_RNA) where: Base-Base interactions energy: -66.990 where: short stacking energy: -33.053 Base-Backbone interact. energy: -0.116 local terms energy: -51.213993 where: bonds (distance) C4'-P energy: -9.114 bonds (distance) P-C4' energy: -16.868 flat angles C4'-P-C4' energy: -16.151 flat angles P-C4'-P energy: -5.612 tors. eta vs tors. theta energy: -3.469 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: 8 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -112.032562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.032562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.032562 (E_RNA) where: Base-Base interactions energy: -53.623 where: short stacking energy: -36.435 Base-Backbone interact. energy: 0.089 local terms energy: -58.498707 where: bonds (distance) C4'-P energy: -14.488 bonds (distance) P-C4' energy: -15.921 flat angles C4'-P-C4' energy: -9.470 flat angles P-C4'-P energy: -10.444 tors. eta vs tors. theta energy: -8.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -83.379763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.379763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.379763 (E_RNA) where: Base-Base interactions energy: -36.703 where: short stacking energy: -28.107 Base-Backbone interact. energy: -0.158 local terms energy: -46.519442 where: bonds (distance) C4'-P energy: -13.738 bonds (distance) P-C4' energy: -12.710 flat angles C4'-P-C4' energy: -10.800 flat angles P-C4'-P energy: -10.126 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: 9, replica: 4 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -77.609183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.609183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.609183 (E_RNA) where: Base-Base interactions energy: -24.331 where: short stacking energy: -21.779 Base-Backbone interact. energy: -0.202 local terms energy: -53.076001 where: bonds (distance) C4'-P energy: -12.446 bonds (distance) P-C4' energy: -15.896 flat angles C4'-P-C4' energy: -13.539 flat angles P-C4'-P energy: -7.546 tors. eta vs tors. theta energy: -3.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -75.474843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.474843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.474843 (E_RNA) where: Base-Base interactions energy: -35.473 where: short stacking energy: -23.360 Base-Backbone interact. energy: -0.310 local terms energy: -39.691588 where: bonds (distance) C4'-P energy: -13.655 bonds (distance) P-C4' energy: -9.108 flat angles C4'-P-C4' energy: -12.269 flat angles P-C4'-P energy: -6.998 tors. eta vs tors. theta energy: 2.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -207.474467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.474467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.474467 (E_RNA) where: Base-Base interactions energy: -133.299 where: short stacking energy: -73.693 Base-Backbone interact. energy: -1.664 local terms energy: -72.511409 where: bonds (distance) C4'-P energy: -14.421 bonds (distance) P-C4' energy: -14.584 flat angles C4'-P-C4' energy: -17.335 flat angles P-C4'-P energy: -10.294 tors. eta vs tors. theta energy: -15.878 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: 2, replica: 1 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -166.146030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.146030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.146030 (E_RNA) where: Base-Base interactions energy: -101.915 where: short stacking energy: -55.864 Base-Backbone interact. energy: -0.607 local terms energy: -63.623348 where: bonds (distance) C4'-P energy: -13.862 bonds (distance) P-C4' energy: -17.122 flat angles C4'-P-C4' energy: -11.094 flat angles P-C4'-P energy: -8.664 tors. eta vs tors. theta energy: -12.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -131.952547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.952547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.952547 (E_RNA) where: Base-Base interactions energy: -58.612 where: short stacking energy: -58.612 Base-Backbone interact. energy: -0.002 local terms energy: -73.338737 where: bonds (distance) C4'-P energy: -12.156 bonds (distance) P-C4' energy: -16.470 flat angles C4'-P-C4' energy: -17.576 flat angles P-C4'-P energy: -8.919 tors. eta vs tors. theta energy: -18.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -116.882115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.882115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.882115 (E_RNA) where: Base-Base interactions energy: -62.875 where: short stacking energy: -41.944 Base-Backbone interact. energy: 0.761 local terms energy: -54.768089 where: bonds (distance) C4'-P energy: -12.296 bonds (distance) P-C4' energy: -13.525 flat angles C4'-P-C4' energy: -14.817 flat angles P-C4'-P energy: -6.856 tors. eta vs tors. theta energy: -7.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -151.736418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.736418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.736418 (E_RNA) where: Base-Base interactions energy: -86.118 where: short stacking energy: -48.771 Base-Backbone interact. energy: -0.056 local terms energy: -65.562691 where: bonds (distance) C4'-P energy: -15.059 bonds (distance) P-C4' energy: -14.464 flat angles C4'-P-C4' energy: -13.281 flat angles P-C4'-P energy: -8.342 tors. eta vs tors. theta energy: -14.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -94.486124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.486124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.486124 (E_RNA) where: Base-Base interactions energy: -44.487 where: short stacking energy: -41.642 Base-Backbone interact. energy: -0.083 local terms energy: -49.915466 where: bonds (distance) C4'-P energy: -14.050 bonds (distance) P-C4' energy: -12.746 flat angles C4'-P-C4' energy: -12.086 flat angles P-C4'-P energy: -6.459 tors. eta vs tors. theta energy: -4.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -80.173553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.173553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.173553 (E_RNA) where: Base-Base interactions energy: -36.184 where: short stacking energy: -33.360 Base-Backbone interact. energy: -0.905 local terms energy: -43.084859 where: bonds (distance) C4'-P energy: -9.201 bonds (distance) P-C4' energy: -7.246 flat angles C4'-P-C4' energy: -15.188 flat angles P-C4'-P energy: -9.241 tors. eta vs tors. theta energy: -2.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -75.498377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.498377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.498377 (E_RNA) where: Base-Base interactions energy: -35.821 where: short stacking energy: -20.038 Base-Backbone interact. energy: -0.388 local terms energy: -39.288942 where: bonds (distance) C4'-P energy: -6.912 bonds (distance) P-C4' energy: -15.002 flat angles C4'-P-C4' energy: -9.906 flat angles P-C4'-P energy: -7.000 tors. eta vs tors. theta energy: -0.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -85.318592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.318592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.318592 (E_RNA) where: Base-Base interactions energy: -36.041 where: short stacking energy: -30.855 Base-Backbone interact. energy: -0.384 local terms energy: -48.893156 where: bonds (distance) C4'-P energy: -13.718 bonds (distance) P-C4' energy: -7.426 flat angles C4'-P-C4' energy: -13.580 flat angles P-C4'-P energy: -10.879 tors. eta vs tors. theta energy: -3.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -73.302423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.302423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.302423 (E_RNA) where: Base-Base interactions energy: -35.163 where: short stacking energy: -24.096 Base-Backbone interact. energy: 0.509 local terms energy: -38.648713 where: bonds (distance) C4'-P energy: -11.739 bonds (distance) P-C4' energy: -15.604 flat angles C4'-P-C4' energy: -4.616 flat angles P-C4'-P energy: -8.177 tors. eta vs tors. theta energy: 1.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -198.880176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.880176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.880176 (E_RNA) where: Base-Base interactions energy: -120.811 where: short stacking energy: -61.956 Base-Backbone interact. energy: -0.085 local terms energy: -77.983636 where: bonds (distance) C4'-P energy: -14.212 bonds (distance) P-C4' energy: -16.402 flat angles C4'-P-C4' energy: -17.926 flat angles P-C4'-P energy: -12.184 tors. eta vs tors. theta energy: -17.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -185.705636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.705636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.705636 (E_RNA) where: Base-Base interactions energy: -110.327 where: short stacking energy: -60.652 Base-Backbone interact. energy: -0.046 local terms energy: -75.332109 where: bonds (distance) C4'-P energy: -13.714 bonds (distance) P-C4' energy: -16.421 flat angles C4'-P-C4' energy: -16.464 flat angles P-C4'-P energy: -9.337 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: 3, replica: 6 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -120.975812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.975812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.975812 (E_RNA) where: Base-Base interactions energy: -58.109 where: short stacking energy: -48.481 Base-Backbone interact. energy: -0.200 local terms energy: -62.666734 where: bonds (distance) C4'-P energy: -16.583 bonds (distance) P-C4' energy: -14.445 flat angles C4'-P-C4' energy: -14.137 flat angles P-C4'-P energy: -8.934 tors. eta vs tors. theta energy: -8.568 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: 9 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -159.315527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.315527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.315527 (E_RNA) where: Base-Base interactions energy: -85.089 where: short stacking energy: -46.969 Base-Backbone interact. energy: -0.211 local terms energy: -74.015214 where: bonds (distance) C4'-P energy: -15.968 bonds (distance) P-C4' energy: -17.911 flat angles C4'-P-C4' energy: -16.123 flat angles P-C4'-P energy: -10.509 tors. eta vs tors. theta energy: -13.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -110.488384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.488384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.488384 (E_RNA) where: Base-Base interactions energy: -53.098 where: short stacking energy: -50.008 Base-Backbone interact. energy: -0.653 local terms energy: -56.737362 where: bonds (distance) C4'-P energy: -10.237 bonds (distance) P-C4' energy: -16.003 flat angles C4'-P-C4' energy: -14.310 flat angles P-C4'-P energy: -4.474 tors. eta vs tors. theta energy: -11.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -100.940374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.940374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.940374 (E_RNA) where: Base-Base interactions energy: -37.481 where: short stacking energy: -37.462 Base-Backbone interact. energy: -0.013 local terms energy: -63.446897 where: bonds (distance) C4'-P energy: -14.832 bonds (distance) P-C4' energy: -18.236 flat angles C4'-P-C4' energy: -14.339 flat angles P-C4'-P energy: -9.659 tors. eta vs tors. theta energy: -6.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -91.108663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.108663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.108663 (E_RNA) where: Base-Base interactions energy: -37.140 where: short stacking energy: -37.140 Base-Backbone interact. energy: 0.126 local terms energy: -54.094762 where: bonds (distance) C4'-P energy: -14.876 bonds (distance) P-C4' energy: -13.687 flat angles C4'-P-C4' energy: -16.302 flat angles P-C4'-P energy: -1.806 tors. eta vs tors. theta energy: -7.424 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: 5 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -98.560553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.560553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.560553 (E_RNA) where: Base-Base interactions energy: -45.846 where: short stacking energy: -26.765 Base-Backbone interact. energy: 0.255 local terms energy: -52.969098 where: bonds (distance) C4'-P energy: -14.972 bonds (distance) P-C4' energy: -13.547 flat angles C4'-P-C4' energy: -14.770 flat angles P-C4'-P energy: -8.350 tors. eta vs tors. theta energy: -1.330 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: 8 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -75.222422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.222422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.222422 (E_RNA) where: Base-Base interactions energy: -33.061 where: short stacking energy: -22.395 Base-Backbone interact. energy: -0.077 local terms energy: -42.084511 where: bonds (distance) C4'-P energy: -10.322 bonds (distance) P-C4' energy: -12.814 flat angles C4'-P-C4' energy: -9.220 flat angles P-C4'-P energy: -9.652 tors. eta vs tors. theta energy: -0.077 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: 10, replica: 4 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -76.737055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.737055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.737055 (E_RNA) where: Base-Base interactions energy: -27.041 where: short stacking energy: -16.990 Base-Backbone interact. energy: -1.146 local terms energy: -48.549636 where: bonds (distance) C4'-P energy: -14.674 bonds (distance) P-C4' energy: -12.648 flat angles C4'-P-C4' energy: -14.616 flat angles P-C4'-P energy: -5.466 tors. eta vs tors. theta energy: -1.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -191.461625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.461625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.461625 (E_RNA) where: Base-Base interactions energy: -113.199 where: short stacking energy: -68.970 Base-Backbone interact. energy: -0.092 local terms energy: -78.170780 where: bonds (distance) C4'-P energy: -14.700 bonds (distance) P-C4' energy: -16.231 flat angles C4'-P-C4' energy: -15.661 flat angles P-C4'-P energy: -10.742 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: 2, replica: 2 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -188.032214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.032214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.032214 (E_RNA) where: Base-Base interactions energy: -117.403 where: short stacking energy: -67.163 Base-Backbone interact. energy: 1.591 local terms energy: -72.220746 where: bonds (distance) C4'-P energy: -15.796 bonds (distance) P-C4' energy: -14.399 flat angles C4'-P-C4' energy: -16.433 flat angles P-C4'-P energy: -11.382 tors. eta vs tors. theta energy: -14.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -174.141022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.141022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.141022 (E_RNA) where: Base-Base interactions energy: -106.868 where: short stacking energy: -55.338 Base-Backbone interact. energy: -0.259 local terms energy: -67.013614 where: bonds (distance) C4'-P energy: -10.038 bonds (distance) P-C4' energy: -15.148 flat angles C4'-P-C4' energy: -16.139 flat angles P-C4'-P energy: -6.595 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: 170 Temperature: 1.050000 Total energy: -122.885513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.885513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.885513 (E_RNA) where: Base-Base interactions energy: -57.216 where: short stacking energy: -52.442 Base-Backbone interact. energy: -0.265 local terms energy: -65.404108 where: bonds (distance) C4'-P energy: -11.147 bonds (distance) P-C4' energy: -15.690 flat angles C4'-P-C4' energy: -15.383 flat angles P-C4'-P energy: -8.528 tors. eta vs tors. theta energy: -14.656 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: 5, replica: 10 ===================================== Write number: 170 Temperature: 1.100000 Total energy: -104.932122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.932122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.932122 (E_RNA) where: Base-Base interactions energy: -41.661 where: short stacking energy: -42.061 Base-Backbone interact. energy: -0.164 local terms energy: -63.106964 where: bonds (distance) C4'-P energy: -12.994 bonds (distance) P-C4' energy: -15.755 flat angles C4'-P-C4' energy: -15.866 flat angles P-C4'-P energy: -9.758 tors. eta vs tors. theta energy: -8.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -94.196204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.196204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.196204 (E_RNA) where: Base-Base interactions energy: -37.311 where: short stacking energy: -37.311 Base-Backbone interact. energy: -0.633 local terms energy: -56.252140 where: bonds (distance) C4'-P energy: -10.368 bonds (distance) P-C4' energy: -14.167 flat angles C4'-P-C4' energy: -15.421 flat angles P-C4'-P energy: -11.156 tors. eta vs tors. theta energy: -5.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -85.154128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.154128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.154128 (E_RNA) where: Base-Base interactions energy: -40.683 where: short stacking energy: -18.283 Base-Backbone interact. energy: 1.539 local terms energy: -46.010687 where: bonds (distance) C4'-P energy: -8.830 bonds (distance) P-C4' energy: -17.774 flat angles C4'-P-C4' energy: -8.467 flat angles P-C4'-P energy: -11.162 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: 8, replica: 3 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -91.497781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.497781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.497781 (E_RNA) where: Base-Base interactions energy: -34.124 where: short stacking energy: -34.124 Base-Backbone interact. energy: 0.504 local terms energy: -57.877084 where: bonds (distance) C4'-P energy: -13.076 bonds (distance) P-C4' energy: -17.932 flat angles C4'-P-C4' energy: -10.922 flat angles P-C4'-P energy: -11.080 tors. eta vs tors. theta energy: -4.867 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: 170 Temperature: 1.300000 Total energy: -76.195130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.195130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.195130 (E_RNA) where: Base-Base interactions energy: -33.822 where: short stacking energy: -9.268 Base-Backbone interact. energy: -0.270 local terms energy: -42.102813 where: bonds (distance) C4'-P energy: -16.769 bonds (distance) P-C4' energy: -15.519 flat angles C4'-P-C4' energy: -12.522 flat angles P-C4'-P energy: -4.115 tors. eta vs tors. theta energy: 6.822 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: 8 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -74.129434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.129434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.129434 (E_RNA) where: Base-Base interactions energy: -31.927 where: short stacking energy: -23.142 Base-Backbone interact. energy: -0.112 local terms energy: -42.090982 where: bonds (distance) C4'-P energy: -14.031 bonds (distance) P-C4' energy: -11.767 flat angles C4'-P-C4' energy: -8.853 flat angles P-C4'-P energy: -6.189 tors. eta vs tors. theta energy: -1.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -195.217526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.217526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.217526 (E_RNA) where: Base-Base interactions energy: -115.295 where: short stacking energy: -61.680 Base-Backbone interact. energy: -0.089 local terms energy: -79.833341 where: bonds (distance) C4'-P energy: -16.338 bonds (distance) P-C4' energy: -15.504 flat angles C4'-P-C4' energy: -17.533 flat angles P-C4'-P energy: -9.050 tors. eta vs tors. theta energy: -21.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -194.958754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.958754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.958754 (E_RNA) where: Base-Base interactions energy: -121.831 where: short stacking energy: -71.886 Base-Backbone interact. energy: -0.030 local terms energy: -73.097015 where: bonds (distance) C4'-P energy: -13.667 bonds (distance) P-C4' energy: -12.867 flat angles C4'-P-C4' energy: -15.547 flat angles P-C4'-P energy: -10.057 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: 3, replica: 9 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -180.726958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.726958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.726958 (E_RNA) where: Base-Base interactions energy: -109.029 where: short stacking energy: -58.428 Base-Backbone interact. energy: -0.002 local terms energy: -71.695448 where: bonds (distance) C4'-P energy: -15.142 bonds (distance) P-C4' energy: -13.433 flat angles C4'-P-C4' energy: -16.340 flat angles P-C4'-P energy: -9.667 tors. eta vs tors. theta energy: -17.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -122.442781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.442781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.442781 (E_RNA) where: Base-Base interactions energy: -65.315 where: short stacking energy: -45.380 Base-Backbone interact. energy: -0.007 local terms energy: -57.120216 where: bonds (distance) C4'-P energy: -13.526 bonds (distance) P-C4' energy: -12.067 flat angles C4'-P-C4' energy: -11.219 flat angles P-C4'-P energy: -8.751 tors. eta vs tors. theta energy: -11.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -98.990161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.990161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.990161 (E_RNA) where: Base-Base interactions energy: -37.587 where: short stacking energy: -31.740 Base-Backbone interact. energy: -0.121 local terms energy: -61.282251 where: bonds (distance) C4'-P energy: -14.840 bonds (distance) P-C4' energy: -16.071 flat angles C4'-P-C4' energy: -16.494 flat angles P-C4'-P energy: -7.521 tors. eta vs tors. theta energy: -6.357 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: 6, replica: 5 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -96.586587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.586587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.586587 (E_RNA) where: Base-Base interactions energy: -37.651 where: short stacking energy: -32.976 Base-Backbone interact. energy: -0.128 local terms energy: -58.807237 where: bonds (distance) C4'-P energy: -14.663 bonds (distance) P-C4' energy: -16.124 flat angles C4'-P-C4' energy: -13.285 flat angles P-C4'-P energy: -8.193 tors. eta vs tors. theta energy: -6.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -91.985185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.985185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.985185 (E_RNA) where: Base-Base interactions energy: -40.520 where: short stacking energy: -22.996 Base-Backbone interact. energy: -0.180 local terms energy: -51.285147 where: bonds (distance) C4'-P energy: -14.470 bonds (distance) P-C4' energy: -17.347 flat angles C4'-P-C4' energy: -13.462 flat angles P-C4'-P energy: -8.822 tors. eta vs tors. theta energy: 2.817 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: 4 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -84.561054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.561054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.561054 (E_RNA) where: Base-Base interactions energy: -31.561 where: short stacking energy: -30.732 Base-Backbone interact. energy: -0.076 local terms energy: -52.924310 where: bonds (distance) C4'-P energy: -10.506 bonds (distance) P-C4' energy: -15.491 flat angles C4'-P-C4' energy: -14.615 flat angles P-C4'-P energy: -12.079 tors. eta vs tors. theta energy: -0.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -84.819637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.819637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.819637 (E_RNA) where: Base-Base interactions energy: -37.220 where: short stacking energy: -26.126 Base-Backbone interact. energy: -0.224 local terms energy: -47.375299 where: bonds (distance) C4'-P energy: -15.302 bonds (distance) P-C4' energy: -11.550 flat angles C4'-P-C4' energy: -14.735 flat angles P-C4'-P energy: -0.129 tors. eta vs tors. theta energy: -5.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -72.785050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.785050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.785050 (E_RNA) where: Base-Base interactions energy: -29.517 where: short stacking energy: -22.734 Base-Backbone interact. energy: 0.889 local terms energy: -44.157135 where: bonds (distance) C4'-P energy: -13.117 bonds (distance) P-C4' energy: -10.725 flat angles C4'-P-C4' energy: -14.638 flat angles P-C4'-P energy: -4.512 tors. eta vs tors. theta energy: -1.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -198.197386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.197386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.197386 (E_RNA) where: Base-Base interactions energy: -120.930 where: short stacking energy: -68.290 Base-Backbone interact. energy: -0.004 local terms energy: -77.263179 where: bonds (distance) C4'-P energy: -13.544 bonds (distance) P-C4' energy: -16.178 flat angles C4'-P-C4' energy: -16.382 flat angles P-C4'-P energy: -11.060 tors. eta vs tors. theta energy: -20.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -183.885177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.885177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.885177 (E_RNA) where: Base-Base interactions energy: -113.261 where: short stacking energy: -66.609 Base-Backbone interact. energy: -0.162 local terms energy: -70.461935 where: bonds (distance) C4'-P energy: -16.591 bonds (distance) P-C4' energy: -12.587 flat angles C4'-P-C4' energy: -15.490 flat angles P-C4'-P energy: -7.877 tors. eta vs tors. theta energy: -17.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -127.919479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.919479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.919479 (E_RNA) where: Base-Base interactions energy: -69.127 where: short stacking energy: -47.476 Base-Backbone interact. energy: -1.213 local terms energy: -57.579086 where: bonds (distance) C4'-P energy: -16.885 bonds (distance) P-C4' energy: -14.209 flat angles C4'-P-C4' energy: -10.517 flat angles P-C4'-P energy: -9.427 tors. eta vs tors. theta energy: -6.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -181.680269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.680269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.680269 (E_RNA) where: Base-Base interactions energy: -114.686 where: short stacking energy: -60.183 Base-Backbone interact. energy: -0.030 local terms energy: -66.964460 where: bonds (distance) C4'-P energy: -13.275 bonds (distance) P-C4' energy: -11.434 flat angles C4'-P-C4' energy: -15.915 flat angles P-C4'-P energy: -8.267 tors. eta vs tors. theta energy: -18.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -104.247845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.247845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.247845 (E_RNA) where: Base-Base interactions energy: -47.360 where: short stacking energy: -43.886 Base-Backbone interact. energy: -0.145 local terms energy: -56.743058 where: bonds (distance) C4'-P energy: -8.771 bonds (distance) P-C4' energy: -12.836 flat angles C4'-P-C4' energy: -13.608 flat angles P-C4'-P energy: -10.342 tors. eta vs tors. theta energy: -11.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -86.937342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.937342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.937342 (E_RNA) where: Base-Base interactions energy: -35.062 where: short stacking energy: -32.950 Base-Backbone interact. energy: -0.864 local terms energy: -51.011577 where: bonds (distance) C4'-P energy: -14.394 bonds (distance) P-C4' energy: -12.825 flat angles C4'-P-C4' energy: -11.720 flat angles P-C4'-P energy: -7.134 tors. eta vs tors. theta energy: -4.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -99.044172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.044172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.044172 (E_RNA) where: Base-Base interactions energy: -42.513 where: short stacking energy: -42.513 Base-Backbone interact. energy: -0.038 local terms energy: -56.493224 where: bonds (distance) C4'-P energy: -9.177 bonds (distance) P-C4' energy: -14.120 flat angles C4'-P-C4' energy: -12.738 flat angles P-C4'-P energy: -8.884 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: 8, replica: 7 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -91.696273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.696273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.696273 (E_RNA) where: Base-Base interactions energy: -39.437 where: short stacking energy: -37.296 Base-Backbone interact. energy: -0.160 local terms energy: -52.098607 where: bonds (distance) C4'-P energy: -11.493 bonds (distance) P-C4' energy: -8.820 flat angles C4'-P-C4' energy: -15.382 flat angles P-C4'-P energy: -6.843 tors. eta vs tors. theta energy: -9.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -86.063718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.063718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.063718 (E_RNA) where: Base-Base interactions energy: -35.809 where: short stacking energy: -35.809 Base-Backbone interact. energy: -0.037 local terms energy: -50.217517 where: bonds (distance) C4'-P energy: -9.147 bonds (distance) P-C4' energy: -9.769 flat angles C4'-P-C4' energy: -13.569 flat angles P-C4'-P energy: -9.798 tors. eta vs tors. theta energy: -7.935 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: 3 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -83.135350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.135350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.135350 (E_RNA) where: Base-Base interactions energy: -25.675 where: short stacking energy: -23.903 Base-Backbone interact. energy: -0.599 local terms energy: -56.861809 where: bonds (distance) C4'-P energy: -17.614 bonds (distance) P-C4' energy: -13.952 flat angles C4'-P-C4' energy: -15.742 flat angles P-C4'-P energy: -8.852 tors. eta vs tors. theta energy: -0.703 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: 2 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -202.598410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.598410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.598410 (E_RNA) where: Base-Base interactions energy: -121.644 where: short stacking energy: -76.218 Base-Backbone interact. energy: -0.013 local terms energy: -80.941125 where: bonds (distance) C4'-P energy: -15.033 bonds (distance) P-C4' energy: -16.464 flat angles C4'-P-C4' energy: -14.745 flat angles P-C4'-P energy: -12.418 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: 173 Temperature: 0.950000 Total energy: -184.528276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.528276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.528276 (E_RNA) where: Base-Base interactions energy: -112.695 where: short stacking energy: -62.891 Base-Backbone interact. energy: -0.014 local terms energy: -71.818834 where: bonds (distance) C4'-P energy: -13.458 bonds (distance) P-C4' energy: -17.678 flat angles C4'-P-C4' energy: -16.505 flat angles P-C4'-P energy: -7.772 tors. eta vs tors. theta energy: -16.407 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: 10 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -127.747780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.747780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.747780 (E_RNA) where: Base-Base interactions energy: -63.867 where: short stacking energy: -49.929 Base-Backbone interact. energy: -0.781 local terms energy: -63.100191 where: bonds (distance) C4'-P energy: -14.579 bonds (distance) P-C4' energy: -15.297 flat angles C4'-P-C4' energy: -15.924 flat angles P-C4'-P energy: -8.090 tors. eta vs tors. theta energy: -9.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -175.723921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.723921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.723921 (E_RNA) where: Base-Base interactions energy: -112.201 where: short stacking energy: -53.809 Base-Backbone interact. energy: -0.434 local terms energy: -63.089487 where: bonds (distance) C4'-P energy: -10.810 bonds (distance) P-C4' energy: -16.386 flat angles C4'-P-C4' energy: -12.176 flat angles P-C4'-P energy: -9.756 tors. eta vs tors. theta energy: -13.962 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: 5 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -110.333613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.333613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.333613 (E_RNA) where: Base-Base interactions energy: -39.955 where: short stacking energy: -39.955 Base-Backbone interact. energy: -0.942 local terms energy: -69.436780 where: bonds (distance) C4'-P energy: -14.385 bonds (distance) P-C4' energy: -17.662 flat angles C4'-P-C4' energy: -17.225 flat angles P-C4'-P energy: -8.830 tors. eta vs tors. theta energy: -11.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -101.708432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.708432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.708432 (E_RNA) where: Base-Base interactions energy: -46.937 where: short stacking energy: -40.138 Base-Backbone interact. energy: -0.067 local terms energy: -54.704403 where: bonds (distance) C4'-P energy: -11.784 bonds (distance) P-C4' energy: -16.174 flat angles C4'-P-C4' energy: -13.926 flat angles P-C4'-P energy: -5.122 tors. eta vs tors. theta energy: -7.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -97.927279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.927279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.927279 (E_RNA) where: Base-Base interactions energy: -40.252 where: short stacking energy: -39.844 Base-Backbone interact. energy: 0.263 local terms energy: -57.937725 where: bonds (distance) C4'-P energy: -12.546 bonds (distance) P-C4' energy: -18.153 flat angles C4'-P-C4' energy: -10.934 flat angles P-C4'-P energy: -8.410 tors. eta vs tors. theta energy: -7.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -82.097997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.097997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.097997 (E_RNA) where: Base-Base interactions energy: -29.453 where: short stacking energy: -29.453 Base-Backbone interact. energy: -0.202 local terms energy: -52.443881 where: bonds (distance) C4'-P energy: -13.354 bonds (distance) P-C4' energy: -14.740 flat angles C4'-P-C4' energy: -11.306 flat angles P-C4'-P energy: -11.848 tors. eta vs tors. theta energy: -1.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -77.110556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.110556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.110556 (E_RNA) where: Base-Base interactions energy: -28.599 where: short stacking energy: -27.315 Base-Backbone interact. energy: -0.215 local terms energy: -48.296559 where: bonds (distance) C4'-P energy: -14.744 bonds (distance) P-C4' energy: -11.502 flat angles C4'-P-C4' energy: -12.363 flat angles P-C4'-P energy: -9.038 tors. eta vs tors. theta energy: -0.650 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: 3 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -85.854034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.854034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.854034 (E_RNA) where: Base-Base interactions energy: -32.238 where: short stacking energy: -32.238 Base-Backbone interact. energy: -0.043 local terms energy: -53.572898 where: bonds (distance) C4'-P energy: -16.085 bonds (distance) P-C4' energy: -8.746 flat angles C4'-P-C4' energy: -16.940 flat angles P-C4'-P energy: -6.595 tors. eta vs tors. theta energy: -5.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -194.622516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.622516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.622516 (E_RNA) where: Base-Base interactions energy: -119.206 where: short stacking energy: -70.749 Base-Backbone interact. energy: -0.283 local terms energy: -75.133712 where: bonds (distance) C4'-P energy: -14.725 bonds (distance) P-C4' energy: -15.625 flat angles C4'-P-C4' energy: -16.708 flat angles P-C4'-P energy: -10.142 tors. eta vs tors. theta energy: -17.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -194.737171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.737171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.737171 (E_RNA) where: Base-Base interactions energy: -117.047 where: short stacking energy: -69.651 Base-Backbone interact. energy: -0.162 local terms energy: -77.528391 where: bonds (distance) C4'-P energy: -16.749 bonds (distance) P-C4' energy: -14.424 flat angles C4'-P-C4' energy: -17.388 flat angles P-C4'-P energy: -7.416 tors. eta vs tors. theta energy: -21.550 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: 3, replica: 9 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -167.488515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.488515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.488515 (E_RNA) where: Base-Base interactions energy: -109.287 where: short stacking energy: -43.984 Base-Backbone interact. energy: -0.080 local terms energy: -58.121420 where: bonds (distance) C4'-P energy: -15.328 bonds (distance) P-C4' energy: -8.943 flat angles C4'-P-C4' energy: -13.169 flat angles P-C4'-P energy: -9.830 tors. eta vs tors. theta energy: -10.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -121.961810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.961810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.961810 (E_RNA) where: Base-Base interactions energy: -70.062 where: short stacking energy: -35.476 Base-Backbone interact. energy: -0.210 local terms energy: -51.690342 where: bonds (distance) C4'-P energy: -7.297 bonds (distance) P-C4' energy: -14.275 flat angles C4'-P-C4' energy: -15.094 flat angles P-C4'-P energy: -6.400 tors. eta vs tors. theta energy: -8.625 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: 4 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -111.701832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.701832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.701832 (E_RNA) where: Base-Base interactions energy: -52.994 where: short stacking energy: -38.965 Base-Backbone interact. energy: -0.053 local terms energy: -58.655725 where: bonds (distance) C4'-P energy: -11.769 bonds (distance) P-C4' energy: -15.475 flat angles C4'-P-C4' energy: -16.882 flat angles P-C4'-P energy: -9.063 tors. eta vs tors. theta energy: -5.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -107.842242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.842242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.842242 (E_RNA) where: Base-Base interactions energy: -52.892 where: short stacking energy: -43.298 Base-Backbone interact. energy: -0.164 local terms energy: -54.786244 where: bonds (distance) C4'-P energy: -11.669 bonds (distance) P-C4' energy: -12.028 flat angles C4'-P-C4' energy: -13.585 flat angles P-C4'-P energy: -11.985 tors. eta vs tors. theta energy: -5.520 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: 7, replica: 6 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -97.299993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.299993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.299993 (E_RNA) where: Base-Base interactions energy: -43.341 where: short stacking energy: -43.341 Base-Backbone interact. energy: -0.291 local terms energy: -53.667734 where: bonds (distance) C4'-P energy: -11.759 bonds (distance) P-C4' energy: -13.845 flat angles C4'-P-C4' energy: -12.248 flat angles P-C4'-P energy: -9.609 tors. eta vs tors. theta energy: -6.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -104.522617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.522617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.522617 (E_RNA) where: Base-Base interactions energy: -52.553 where: short stacking energy: -40.432 Base-Backbone interact. energy: -0.108 local terms energy: -51.862163 where: bonds (distance) C4'-P energy: -9.250 bonds (distance) P-C4' energy: -14.598 flat angles C4'-P-C4' energy: -12.061 flat angles P-C4'-P energy: -5.311 tors. eta vs tors. theta energy: -10.642 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: 3 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -81.079154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.079154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.079154 (E_RNA) where: Base-Base interactions energy: -32.961 where: short stacking energy: -29.548 Base-Backbone interact. energy: -0.449 local terms energy: -47.669263 where: bonds (distance) C4'-P energy: -7.585 bonds (distance) P-C4' energy: -16.561 flat angles C4'-P-C4' energy: -9.591 flat angles P-C4'-P energy: -10.068 tors. eta vs tors. theta energy: -3.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -73.889392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.889392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.889392 (E_RNA) where: Base-Base interactions energy: -26.867 where: short stacking energy: -26.335 Base-Backbone interact. energy: -0.068 local terms energy: -46.954420 where: bonds (distance) C4'-P energy: -12.526 bonds (distance) P-C4' energy: -11.262 flat angles C4'-P-C4' energy: -12.443 flat angles P-C4'-P energy: -10.985 tors. eta vs tors. theta energy: 0.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -200.942235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.942235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.942235 (E_RNA) where: Base-Base interactions energy: -121.183 where: short stacking energy: -71.035 Base-Backbone interact. energy: -0.001 local terms energy: -79.758361 where: bonds (distance) C4'-P energy: -14.678 bonds (distance) P-C4' energy: -16.762 flat angles C4'-P-C4' energy: -16.038 flat angles P-C4'-P energy: -9.800 tors. eta vs tors. theta energy: -22.479 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: 2, replica: 1 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -191.778430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.778430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.778430 (E_RNA) where: Base-Base interactions energy: -125.734 where: short stacking energy: -63.758 Base-Backbone interact. energy: -0.020 local terms energy: -66.024429 where: bonds (distance) C4'-P energy: -14.497 bonds (distance) P-C4' energy: -13.021 flat angles C4'-P-C4' energy: -15.502 flat angles P-C4'-P energy: -9.452 tors. eta vs tors. theta energy: -13.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -165.140886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.140886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.140886 (E_RNA) where: Base-Base interactions energy: -104.235 where: short stacking energy: -36.706 Base-Backbone interact. energy: -0.542 local terms energy: -60.364659 where: bonds (distance) C4'-P energy: -13.395 bonds (distance) P-C4' energy: -18.433 flat angles C4'-P-C4' energy: -15.003 flat angles P-C4'-P energy: -5.278 tors. eta vs tors. theta energy: -8.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -127.075376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.075376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.075376 (E_RNA) where: Base-Base interactions energy: -70.242 where: short stacking energy: -36.061 Base-Backbone interact. energy: -0.250 local terms energy: -56.583713 where: bonds (distance) C4'-P energy: -14.430 bonds (distance) P-C4' energy: -14.688 flat angles C4'-P-C4' energy: -14.546 flat angles P-C4'-P energy: -9.776 tors. eta vs tors. theta energy: -3.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -102.744837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.744837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.744837 (E_RNA) where: Base-Base interactions energy: -41.748 where: short stacking energy: -39.582 Base-Backbone interact. energy: -0.177 local terms energy: -60.819639 where: bonds (distance) C4'-P energy: -15.656 bonds (distance) P-C4' energy: -14.306 flat angles C4'-P-C4' energy: -12.211 flat angles P-C4'-P energy: -8.559 tors. eta vs tors. theta energy: -10.087 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: 175 Temperature: 1.150000 Total energy: -98.808588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.808588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.808588 (E_RNA) where: Base-Base interactions energy: -45.189 where: short stacking energy: -45.189 Base-Backbone interact. energy: -0.080 local terms energy: -53.538995 where: bonds (distance) C4'-P energy: -11.271 bonds (distance) P-C4' energy: -13.436 flat angles C4'-P-C4' energy: -13.631 flat angles P-C4'-P energy: -8.292 tors. eta vs tors. theta energy: -6.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -104.285143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.285143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.285143 (E_RNA) where: Base-Base interactions energy: -48.971 where: short stacking energy: -30.217 Base-Backbone interact. energy: 0.302 local terms energy: -55.616529 where: bonds (distance) C4'-P energy: -9.826 bonds (distance) P-C4' energy: -15.110 flat angles C4'-P-C4' energy: -15.073 flat angles P-C4'-P energy: -9.317 tors. eta vs tors. theta energy: -6.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -84.080691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.080691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.080691 (E_RNA) where: Base-Base interactions energy: -22.720 where: short stacking energy: -21.957 Base-Backbone interact. energy: -0.102 local terms energy: -61.258239 where: bonds (distance) C4'-P energy: -16.368 bonds (distance) P-C4' energy: -13.007 flat angles C4'-P-C4' energy: -14.327 flat angles P-C4'-P energy: -10.848 tors. eta vs tors. theta energy: -6.708 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: 8 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -80.279858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.279858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.279858 (E_RNA) where: Base-Base interactions energy: -29.113 where: short stacking energy: -23.655 Base-Backbone interact. energy: -0.062 local terms energy: -51.105787 where: bonds (distance) C4'-P energy: -14.943 bonds (distance) P-C4' energy: -14.422 flat angles C4'-P-C4' energy: -13.700 flat angles P-C4'-P energy: -5.371 tors. eta vs tors. theta energy: -2.670 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: 7 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -78.434702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.434702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.434702 (E_RNA) where: Base-Base interactions energy: -33.376 where: short stacking energy: -18.441 Base-Backbone interact. energy: -0.205 local terms energy: -44.853699 where: bonds (distance) C4'-P energy: -10.883 bonds (distance) P-C4' energy: -13.715 flat angles C4'-P-C4' energy: -16.426 flat angles P-C4'-P energy: -3.909 tors. eta vs tors. theta energy: 0.079 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: 2 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -195.378672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.378672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.378672 (E_RNA) where: Base-Base interactions energy: -126.729 where: short stacking energy: -72.045 Base-Backbone interact. energy: -0.012 local terms energy: -68.638111 where: bonds (distance) C4'-P energy: -14.450 bonds (distance) P-C4' energy: -14.047 flat angles C4'-P-C4' energy: -16.243 flat angles P-C4'-P energy: -10.805 tors. eta vs tors. theta energy: -13.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -188.635205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.635205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.635205 (E_RNA) where: Base-Base interactions energy: -118.697 where: short stacking energy: -65.241 Base-Backbone interact. energy: -0.450 local terms energy: -69.487795 where: bonds (distance) C4'-P energy: -14.305 bonds (distance) P-C4' energy: -17.746 flat angles C4'-P-C4' energy: -10.759 flat angles P-C4'-P energy: -7.936 tors. eta vs tors. theta energy: -18.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -146.732028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.732028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.732028 (E_RNA) where: Base-Base interactions energy: -85.570 where: short stacking energy: -49.374 Base-Backbone interact. energy: 1.437 local terms energy: -62.598651 where: bonds (distance) C4'-P energy: -15.800 bonds (distance) P-C4' energy: -13.233 flat angles C4'-P-C4' energy: -18.346 flat angles P-C4'-P energy: -10.641 tors. eta vs tors. theta energy: -4.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -166.945872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.945872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.945872 (E_RNA) where: Base-Base interactions energy: -89.207 where: short stacking energy: -49.868 Base-Backbone interact. energy: -0.022 local terms energy: -77.717353 where: bonds (distance) C4'-P energy: -15.215 bonds (distance) P-C4' energy: -14.991 flat angles C4'-P-C4' energy: -14.426 flat angles P-C4'-P energy: -14.289 tors. eta vs tors. theta energy: -18.795 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: 5 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -130.519535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.519535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.519535 (E_RNA) where: Base-Base interactions energy: -74.811 where: short stacking energy: -44.446 Base-Backbone interact. energy: -0.155 local terms energy: -55.553632 where: bonds (distance) C4'-P energy: -6.770 bonds (distance) P-C4' energy: -14.949 flat angles C4'-P-C4' energy: -15.977 flat angles P-C4'-P energy: -8.650 tors. eta vs tors. theta energy: -9.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -101.673552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.673552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.673552 (E_RNA) where: Base-Base interactions energy: -36.652 where: short stacking energy: -31.457 Base-Backbone interact. energy: -0.078 local terms energy: -64.944052 where: bonds (distance) C4'-P energy: -15.440 bonds (distance) P-C4' energy: -17.107 flat angles C4'-P-C4' energy: -15.135 flat angles P-C4'-P energy: -9.259 tors. eta vs tors. theta energy: -8.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -94.146056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.146056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.146056 (E_RNA) where: Base-Base interactions energy: -39.824 where: short stacking energy: -39.824 Base-Backbone interact. energy: -0.321 local terms energy: -54.001483 where: bonds (distance) C4'-P energy: -13.307 bonds (distance) P-C4' energy: -14.409 flat angles C4'-P-C4' energy: -14.049 flat angles P-C4'-P energy: -3.386 tors. eta vs tors. theta energy: -8.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -83.218934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.218934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.218934 (E_RNA) where: Base-Base interactions energy: -40.193 where: short stacking energy: -23.943 Base-Backbone interact. energy: -0.321 local terms energy: -42.704524 where: bonds (distance) C4'-P energy: -10.628 bonds (distance) P-C4' energy: -14.851 flat angles C4'-P-C4' energy: -12.241 flat angles P-C4'-P energy: -6.974 tors. eta vs tors. theta energy: 1.989 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: 7 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -96.733848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.733848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.733848 (E_RNA) where: Base-Base interactions energy: -49.763 where: short stacking energy: -35.946 Base-Backbone interact. energy: -0.151 local terms energy: -46.819951 where: bonds (distance) C4'-P energy: -9.485 bonds (distance) P-C4' energy: -13.741 flat angles C4'-P-C4' energy: -13.837 flat angles P-C4'-P energy: -5.747 tors. eta vs tors. theta energy: -4.010 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: 8 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -84.825483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.825483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.825483 (E_RNA) where: Base-Base interactions energy: -32.952 where: short stacking energy: -31.756 Base-Backbone interact. energy: 2.392 local terms energy: -54.265491 where: bonds (distance) C4'-P energy: -12.402 bonds (distance) P-C4' energy: -15.687 flat angles C4'-P-C4' energy: -12.840 flat angles P-C4'-P energy: -6.886 tors. eta vs tors. theta energy: -6.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -195.684349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.684349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.684349 (E_RNA) where: Base-Base interactions energy: -121.053 where: short stacking energy: -71.891 Base-Backbone interact. energy: -0.001 local terms energy: -74.630505 where: bonds (distance) C4'-P energy: -11.591 bonds (distance) P-C4' energy: -16.219 flat angles C4'-P-C4' energy: -17.783 flat angles P-C4'-P energy: -6.979 tors. eta vs tors. theta energy: -22.057 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: 2, replica: 1 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -180.385872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.385872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.385872 (E_RNA) where: Base-Base interactions energy: -113.211 where: short stacking energy: -58.726 Base-Backbone interact. energy: -0.199 local terms energy: -66.975850 where: bonds (distance) C4'-P energy: -12.435 bonds (distance) P-C4' energy: -15.786 flat angles C4'-P-C4' energy: -14.320 flat angles P-C4'-P energy: -9.087 tors. eta vs tors. theta energy: -15.348 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: 10 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -145.460287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.460287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.460287 (E_RNA) where: Base-Base interactions energy: -89.411 where: short stacking energy: -48.652 Base-Backbone interact. energy: -0.106 local terms energy: -55.942605 where: bonds (distance) C4'-P energy: -11.523 bonds (distance) P-C4' energy: -14.691 flat angles C4'-P-C4' energy: -11.519 flat angles P-C4'-P energy: -7.542 tors. eta vs tors. theta energy: -10.667 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: 5 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -137.717271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.717271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.717271 (E_RNA) where: Base-Base interactions energy: -73.211 where: short stacking energy: -46.594 Base-Backbone interact. energy: -0.384 local terms energy: -64.122204 where: bonds (distance) C4'-P energy: -15.109 bonds (distance) P-C4' energy: -14.073 flat angles C4'-P-C4' energy: -15.652 flat angles P-C4'-P energy: -6.887 tors. eta vs tors. theta energy: -12.402 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: 9 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -142.685925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.685925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.685925 (E_RNA) where: Base-Base interactions energy: -78.442 where: short stacking energy: -54.614 Base-Backbone interact. energy: -0.144 local terms energy: -64.099760 where: bonds (distance) C4'-P energy: -15.788 bonds (distance) P-C4' energy: -12.398 flat angles C4'-P-C4' energy: -14.514 flat angles P-C4'-P energy: -8.465 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: 6, replica: 3 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -106.622033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.622033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.622033 (E_RNA) where: Base-Base interactions energy: -47.219 where: short stacking energy: -43.778 Base-Backbone interact. energy: -0.283 local terms energy: -59.119881 where: bonds (distance) C4'-P energy: -14.373 bonds (distance) P-C4' energy: -16.383 flat angles C4'-P-C4' energy: -12.825 flat angles P-C4'-P energy: -6.380 tors. eta vs tors. theta energy: -9.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -95.405907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.405907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.405907 (E_RNA) where: Base-Base interactions energy: -44.508 where: short stacking energy: -36.304 Base-Backbone interact. energy: -0.239 local terms energy: -50.659177 where: bonds (distance) C4'-P energy: -11.523 bonds (distance) P-C4' energy: -16.402 flat angles C4'-P-C4' energy: -6.777 flat angles P-C4'-P energy: -9.845 tors. eta vs tors. theta energy: -6.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -86.403709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.403709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.403709 (E_RNA) where: Base-Base interactions energy: -34.993 where: short stacking energy: -28.313 Base-Backbone interact. energy: -0.225 local terms energy: -51.185657 where: bonds (distance) C4'-P energy: -12.992 bonds (distance) P-C4' energy: -12.087 flat angles C4'-P-C4' energy: -12.218 flat angles P-C4'-P energy: -9.217 tors. eta vs tors. theta energy: -4.672 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: 6 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -89.694910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.694910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.694910 (E_RNA) where: Base-Base interactions energy: -41.172 where: short stacking energy: -30.426 Base-Backbone interact. energy: -0.478 local terms energy: -48.044652 where: bonds (distance) C4'-P energy: -11.735 bonds (distance) P-C4' energy: -9.191 flat angles C4'-P-C4' energy: -13.972 flat angles P-C4'-P energy: -7.761 tors. eta vs tors. theta energy: -5.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -108.210605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.210605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.210605 (E_RNA) where: Base-Base interactions energy: -52.341 where: short stacking energy: -35.169 Base-Backbone interact. energy: -0.174 local terms energy: -55.695747 where: bonds (distance) C4'-P energy: -13.995 bonds (distance) P-C4' energy: -14.019 flat angles C4'-P-C4' energy: -11.691 flat angles P-C4'-P energy: -10.184 tors. eta vs tors. theta energy: -5.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -195.457369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.457369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.457369 (E_RNA) where: Base-Base interactions energy: -124.055 where: short stacking energy: -65.120 Base-Backbone interact. energy: -0.218 local terms energy: -71.183633 where: bonds (distance) C4'-P energy: -16.297 bonds (distance) P-C4' energy: -12.188 flat angles C4'-P-C4' energy: -14.860 flat angles P-C4'-P energy: -12.757 tors. eta vs tors. theta energy: -15.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -181.541618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.541618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.541618 (E_RNA) where: Base-Base interactions energy: -113.993 where: short stacking energy: -70.963 Base-Backbone interact. energy: -0.012 local terms energy: -67.536963 where: bonds (distance) C4'-P energy: -12.145 bonds (distance) P-C4' energy: -18.411 flat angles C4'-P-C4' energy: -12.757 flat angles P-C4'-P energy: -8.886 tors. eta vs tors. theta energy: -15.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -136.576622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.576622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.576622 (E_RNA) where: Base-Base interactions energy: -72.617 where: short stacking energy: -52.333 Base-Backbone interact. energy: -0.384 local terms energy: -63.575710 where: bonds (distance) C4'-P energy: -9.714 bonds (distance) P-C4' energy: -15.448 flat angles C4'-P-C4' energy: -14.685 flat angles P-C4'-P energy: -11.424 tors. eta vs tors. theta energy: -12.305 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: 178 Temperature: 1.050000 Total energy: -134.046353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.046353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.046353 (E_RNA) where: Base-Base interactions energy: -77.798 where: short stacking energy: -34.561 Base-Backbone interact. energy: -0.659 local terms energy: -55.589335 where: bonds (distance) C4'-P energy: -12.087 bonds (distance) P-C4' energy: -15.537 flat angles C4'-P-C4' energy: -16.220 flat angles P-C4'-P energy: -6.080 tors. eta vs tors. theta energy: -5.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -127.094660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.094660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.094660 (E_RNA) where: Base-Base interactions energy: -66.612 where: short stacking energy: -54.751 Base-Backbone interact. energy: -0.045 local terms energy: -60.437733 where: bonds (distance) C4'-P energy: -14.178 bonds (distance) P-C4' energy: -13.926 flat angles C4'-P-C4' energy: -12.030 flat angles P-C4'-P energy: -6.397 tors. eta vs tors. theta energy: -13.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -99.175302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.175302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.175302 (E_RNA) where: Base-Base interactions energy: -50.932 where: short stacking energy: -28.773 Base-Backbone interact. energy: -0.095 local terms energy: -48.147646 where: bonds (distance) C4'-P energy: -14.094 bonds (distance) P-C4' energy: -9.983 flat angles C4'-P-C4' energy: -12.778 flat angles P-C4'-P energy: -8.865 tors. eta vs tors. theta energy: -2.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -93.462325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.462325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.462325 (E_RNA) where: Base-Base interactions energy: -48.095 where: short stacking energy: -36.694 Base-Backbone interact. energy: -0.049 local terms energy: -45.318118 where: bonds (distance) C4'-P energy: -10.517 bonds (distance) P-C4' energy: -12.914 flat angles C4'-P-C4' energy: -13.229 flat angles P-C4'-P energy: -3.423 tors. eta vs tors. theta energy: -5.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -93.472030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.472030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.472030 (E_RNA) where: Base-Base interactions energy: -35.765 where: short stacking energy: -17.749 Base-Backbone interact. energy: -0.106 local terms energy: -57.600939 where: bonds (distance) C4'-P energy: -15.184 bonds (distance) P-C4' energy: -12.499 flat angles C4'-P-C4' energy: -16.450 flat angles P-C4'-P energy: -9.478 tors. eta vs tors. theta energy: -3.990 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: 9, replica: 8 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -82.835587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.835587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.835587 (E_RNA) where: Base-Base interactions energy: -30.938 where: short stacking energy: -28.557 Base-Backbone interact. energy: -0.071 local terms energy: -51.826660 where: bonds (distance) C4'-P energy: -13.788 bonds (distance) P-C4' energy: -14.060 flat angles C4'-P-C4' energy: -8.035 flat angles P-C4'-P energy: -9.590 tors. eta vs tors. theta energy: -6.354 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: 10, replica: 6 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -78.104594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.104594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.104594 (E_RNA) where: Base-Base interactions energy: -28.314 where: short stacking energy: -28.314 Base-Backbone interact. energy: 0.249 local terms energy: -50.040107 where: bonds (distance) C4'-P energy: -12.703 bonds (distance) P-C4' energy: -11.601 flat angles C4'-P-C4' energy: -13.478 flat angles P-C4'-P energy: -8.121 tors. eta vs tors. theta energy: -4.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -189.652209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.652209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.652209 (E_RNA) where: Base-Base interactions energy: -119.506 where: short stacking energy: -59.149 Base-Backbone interact. energy: -0.494 local terms energy: -69.652589 where: bonds (distance) C4'-P energy: -13.225 bonds (distance) P-C4' energy: -17.608 flat angles C4'-P-C4' energy: -15.862 flat angles P-C4'-P energy: -10.886 tors. eta vs tors. theta energy: -12.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -193.123117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.123117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.123117 (E_RNA) where: Base-Base interactions energy: -119.569 where: short stacking energy: -68.383 Base-Backbone interact. energy: -0.004 local terms energy: -73.550339 where: bonds (distance) C4'-P energy: -12.179 bonds (distance) P-C4' energy: -15.900 flat angles C4'-P-C4' energy: -18.278 flat angles P-C4'-P energy: -12.848 tors. eta vs tors. theta energy: -14.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -153.568063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.568063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.568063 (E_RNA) where: Base-Base interactions energy: -85.008 where: short stacking energy: -49.093 Base-Backbone interact. energy: 0.831 local terms energy: -69.390868 where: bonds (distance) C4'-P energy: -14.963 bonds (distance) P-C4' energy: -18.232 flat angles C4'-P-C4' energy: -15.623 flat angles P-C4'-P energy: -6.507 tors. eta vs tors. theta energy: -14.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -137.250678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.250678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.250678 (E_RNA) where: Base-Base interactions energy: -68.672 where: short stacking energy: -51.744 Base-Backbone interact. energy: -0.545 local terms energy: -68.033810 where: bonds (distance) C4'-P energy: -17.886 bonds (distance) P-C4' energy: -11.916 flat angles C4'-P-C4' energy: -15.996 flat angles P-C4'-P energy: -9.293 tors. eta vs tors. theta energy: -12.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -125.550397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.550397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.550397 (E_RNA) where: Base-Base interactions energy: -76.757 where: short stacking energy: -32.473 Base-Backbone interact. energy: 0.357 local terms energy: -49.151042 where: bonds (distance) C4'-P energy: -14.032 bonds (distance) P-C4' energy: -9.394 flat angles C4'-P-C4' energy: -15.577 flat angles P-C4'-P energy: -9.610 tors. eta vs tors. theta energy: -0.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -84.958622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.958622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.958622 (E_RNA) where: Base-Base interactions energy: -30.089 where: short stacking energy: -29.197 Base-Backbone interact. energy: -0.608 local terms energy: -54.261816 where: bonds (distance) C4'-P energy: -14.041 bonds (distance) P-C4' energy: -8.263 flat angles C4'-P-C4' energy: -15.657 flat angles P-C4'-P energy: -8.084 tors. eta vs tors. theta energy: -8.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -87.088084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.088084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.088084 (E_RNA) where: Base-Base interactions energy: -30.339 where: short stacking energy: -30.057 Base-Backbone interact. energy: -0.251 local terms energy: -56.498777 where: bonds (distance) C4'-P energy: -12.770 bonds (distance) P-C4' energy: -18.129 flat angles C4'-P-C4' energy: -14.427 flat angles P-C4'-P energy: -10.068 tors. eta vs tors. theta energy: -1.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -93.922431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.922431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.922431 (E_RNA) where: Base-Base interactions energy: -45.248 where: short stacking energy: -20.661 Base-Backbone interact. energy: -0.312 local terms energy: -48.362272 where: bonds (distance) C4'-P energy: -15.308 bonds (distance) P-C4' energy: -11.316 flat angles C4'-P-C4' energy: -12.107 flat angles P-C4'-P energy: -9.043 tors. eta vs tors. theta energy: -0.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -74.286404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.286404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.286404 (E_RNA) where: Base-Base interactions energy: -30.293 where: short stacking energy: -24.435 Base-Backbone interact. energy: -0.402 local terms energy: -43.591358 where: bonds (distance) C4'-P energy: -9.483 bonds (distance) P-C4' energy: -16.014 flat angles C4'-P-C4' energy: -15.400 flat angles P-C4'-P energy: -4.040 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: 10, replica: 6 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -77.790514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.790514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.790514 (E_RNA) where: Base-Base interactions energy: -29.284 where: short stacking energy: -28.801 Base-Backbone interact. energy: 1.100 local terms energy: -49.605929 where: bonds (distance) C4'-P energy: -9.549 bonds (distance) P-C4' energy: -10.597 flat angles C4'-P-C4' energy: -14.695 flat angles P-C4'-P energy: -9.602 tors. eta vs tors. theta energy: -5.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -192.413309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.413309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.413309 (E_RNA) where: Base-Base interactions energy: -119.888 where: short stacking energy: -68.094 Base-Backbone interact. energy: 1.815 local terms energy: -74.340804 where: bonds (distance) C4'-P energy: -13.570 bonds (distance) P-C4' energy: -14.415 flat angles C4'-P-C4' energy: -16.427 flat angles P-C4'-P energy: -11.334 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: 1 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -190.869070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.869070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.869070 (E_RNA) where: Base-Base interactions energy: -122.786 where: short stacking energy: -61.842 Base-Backbone interact. energy: -0.232 local terms energy: -67.850344 where: bonds (distance) C4'-P energy: -16.545 bonds (distance) P-C4' energy: -11.251 flat angles C4'-P-C4' energy: -12.276 flat angles P-C4'-P energy: -8.768 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: 3, replica: 9 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -153.840764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.840764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.840764 (E_RNA) where: Base-Base interactions energy: -85.166 where: short stacking energy: -53.238 Base-Backbone interact. energy: -0.118 local terms energy: -68.556921 where: bonds (distance) C4'-P energy: -13.564 bonds (distance) P-C4' energy: -15.720 flat angles C4'-P-C4' energy: -13.635 flat angles P-C4'-P energy: -9.309 tors. eta vs tors. theta energy: -16.329 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: 4, replica: 5 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -139.285931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.285931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.285931 (E_RNA) where: Base-Base interactions energy: -75.496 where: short stacking energy: -49.978 Base-Backbone interact. energy: -0.005 local terms energy: -63.784643 where: bonds (distance) C4'-P energy: -13.468 bonds (distance) P-C4' energy: -15.955 flat angles C4'-P-C4' energy: -14.127 flat angles P-C4'-P energy: -5.576 tors. eta vs tors. theta energy: -14.659 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: 10 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -99.980226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.980226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.980226 (E_RNA) where: Base-Base interactions energy: -45.241 where: short stacking energy: -26.259 Base-Backbone interact. energy: -0.175 local terms energy: -54.564126 where: bonds (distance) C4'-P energy: -10.457 bonds (distance) P-C4' energy: -13.899 flat angles C4'-P-C4' energy: -14.772 flat angles P-C4'-P energy: -10.476 tors. eta vs tors. theta energy: -4.960 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: 6, replica: 7 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -95.953479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.953479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.953479 (E_RNA) where: Base-Base interactions energy: -38.138 where: short stacking energy: -32.898 Base-Backbone interact. energy: -0.039 local terms energy: -57.776501 where: bonds (distance) C4'-P energy: -15.427 bonds (distance) P-C4' energy: -16.690 flat angles C4'-P-C4' energy: -9.499 flat angles P-C4'-P energy: -6.553 tors. eta vs tors. theta energy: -9.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -87.018495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.018495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.018495 (E_RNA) where: Base-Base interactions energy: -33.630 where: short stacking energy: -33.630 Base-Backbone interact. energy: 3.097 local terms energy: -56.485372 where: bonds (distance) C4'-P energy: -9.653 bonds (distance) P-C4' energy: -15.090 flat angles C4'-P-C4' energy: -14.714 flat angles P-C4'-P energy: -8.404 tors. eta vs tors. theta energy: -8.625 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: 3 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -80.070065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.070065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.070065 (E_RNA) where: Base-Base interactions energy: -34.457 where: short stacking energy: -29.234 Base-Backbone interact. energy: 0.759 local terms energy: -46.371717 where: bonds (distance) C4'-P energy: -7.834 bonds (distance) P-C4' energy: -14.017 flat angles C4'-P-C4' energy: -10.033 flat angles P-C4'-P energy: -13.536 tors. eta vs tors. theta energy: -0.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -74.246197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.246197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.246197 (E_RNA) where: Base-Base interactions energy: -26.661 where: short stacking energy: -25.617 Base-Backbone interact. energy: -0.207 local terms energy: -47.377475 where: bonds (distance) C4'-P energy: -9.403 bonds (distance) P-C4' energy: -13.719 flat angles C4'-P-C4' energy: -14.430 flat angles P-C4'-P energy: -7.561 tors. eta vs tors. theta energy: -2.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -69.646361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -69.646361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -69.646361 (E_RNA) where: Base-Base interactions energy: -29.254 where: short stacking energy: -20.809 Base-Backbone interact. energy: 1.134 local terms energy: -41.527013 where: bonds (distance) C4'-P energy: -13.647 bonds (distance) P-C4' energy: -12.754 flat angles C4'-P-C4' energy: -13.307 flat angles P-C4'-P energy: -6.993 tors. eta vs tors. theta energy: 5.174 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: 2 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -205.599583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.599583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.599583 (E_RNA) where: Base-Base interactions energy: -129.030 where: short stacking energy: -75.291 Base-Backbone interact. energy: -0.628 local terms energy: -75.941312 where: bonds (distance) C4'-P energy: -13.060 bonds (distance) P-C4' energy: -16.660 flat angles C4'-P-C4' energy: -13.806 flat angles P-C4'-P energy: -12.160 tors. eta vs tors. theta energy: -20.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -189.029948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.029948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.029948 (E_RNA) where: Base-Base interactions energy: -121.617 where: short stacking energy: -67.487 Base-Backbone interact. energy: -0.038 local terms energy: -67.375202 where: bonds (distance) C4'-P energy: -15.615 bonds (distance) P-C4' energy: -11.536 flat angles C4'-P-C4' energy: -14.762 flat angles P-C4'-P energy: -9.131 tors. eta vs tors. theta energy: -16.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -119.826851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.826851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.826851 (E_RNA) where: Base-Base interactions energy: -67.108 where: short stacking energy: -27.423 Base-Backbone interact. energy: 1.610 local terms energy: -54.329559 where: bonds (distance) C4'-P energy: -14.207 bonds (distance) P-C4' energy: -14.393 flat angles C4'-P-C4' energy: -13.860 flat angles P-C4'-P energy: -5.277 tors. eta vs tors. theta energy: -6.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -157.976284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.976284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.976284 (E_RNA) where: Base-Base interactions energy: -94.266 where: short stacking energy: -46.467 Base-Backbone interact. energy: -0.097 local terms energy: -63.613497 where: bonds (distance) C4'-P energy: -8.180 bonds (distance) P-C4' energy: -15.910 flat angles C4'-P-C4' energy: -15.071 flat angles P-C4'-P energy: -10.752 tors. eta vs tors. theta energy: -13.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -137.477327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.477327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.477327 (E_RNA) where: Base-Base interactions energy: -91.759 where: short stacking energy: -45.763 Base-Backbone interact. energy: -0.326 local terms energy: -45.391911 where: bonds (distance) C4'-P energy: -7.217 bonds (distance) P-C4' energy: -15.261 flat angles C4'-P-C4' energy: -7.692 flat angles P-C4'-P energy: -6.334 tors. eta vs tors. theta energy: -8.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -99.560377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.560377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.560377 (E_RNA) where: Base-Base interactions energy: -44.092 where: short stacking energy: -37.537 Base-Backbone interact. energy: 2.294 local terms energy: -57.762562 where: bonds (distance) C4'-P energy: -13.937 bonds (distance) P-C4' energy: -14.022 flat angles C4'-P-C4' energy: -14.354 flat angles P-C4'-P energy: -8.002 tors. eta vs tors. theta energy: -7.448 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: 7 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -96.810850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.810850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.810850 (E_RNA) where: Base-Base interactions energy: -34.806 where: short stacking energy: -34.770 Base-Backbone interact. energy: -0.302 local terms energy: -61.702574 where: bonds (distance) C4'-P energy: -9.885 bonds (distance) P-C4' energy: -14.849 flat angles C4'-P-C4' energy: -18.066 flat angles P-C4'-P energy: -8.782 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: 8, replica: 6 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -90.226105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.226105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.226105 (E_RNA) where: Base-Base interactions energy: -42.359 where: short stacking energy: -39.296 Base-Backbone interact. energy: -0.400 local terms energy: -47.466986 where: bonds (distance) C4'-P energy: -11.105 bonds (distance) P-C4' energy: -13.620 flat angles C4'-P-C4' energy: -9.164 flat angles P-C4'-P energy: -8.509 tors. eta vs tors. theta energy: -5.069 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: 3 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -78.798890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.798890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.798890 (E_RNA) where: Base-Base interactions energy: -21.005 where: short stacking energy: -21.005 Base-Backbone interact. energy: -0.604 local terms energy: -57.190171 where: bonds (distance) C4'-P energy: -16.785 bonds (distance) P-C4' energy: -17.302 flat angles C4'-P-C4' energy: -11.089 flat angles P-C4'-P energy: -9.598 tors. eta vs tors. theta energy: -2.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -96.171596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.171596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.171596 (E_RNA) where: Base-Base interactions energy: -41.332 where: short stacking energy: -33.847 Base-Backbone interact. energy: -0.278 local terms energy: -54.561737 where: bonds (distance) C4'-P energy: -14.851 bonds (distance) P-C4' energy: -15.952 flat angles C4'-P-C4' energy: -13.356 flat angles P-C4'-P energy: -6.256 tors. eta vs tors. theta energy: -4.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -206.490932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.490932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.490932 (E_RNA) where: Base-Base interactions energy: -121.833 where: short stacking energy: -71.038 Base-Backbone interact. energy: -1.243 local terms energy: -83.414145 where: bonds (distance) C4'-P energy: -13.836 bonds (distance) P-C4' energy: -13.598 flat angles C4'-P-C4' energy: -18.440 flat angles P-C4'-P energy: -13.041 tors. eta vs tors. theta energy: -24.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -178.501023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.501023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.501023 (E_RNA) where: Base-Base interactions energy: -109.105 where: short stacking energy: -57.274 Base-Backbone interact. energy: -0.138 local terms energy: -69.257197 where: bonds (distance) C4'-P energy: -13.225 bonds (distance) P-C4' energy: -17.601 flat angles C4'-P-C4' energy: -15.687 flat angles P-C4'-P energy: -9.879 tors. eta vs tors. theta energy: -12.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -173.725946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.725946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.725946 (E_RNA) where: Base-Base interactions energy: -109.590 where: short stacking energy: -46.272 Base-Backbone interact. energy: -0.164 local terms energy: -63.972346 where: bonds (distance) C4'-P energy: -15.940 bonds (distance) P-C4' energy: -17.516 flat angles C4'-P-C4' energy: -12.670 flat angles P-C4'-P energy: -8.528 tors. eta vs tors. theta energy: -9.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -120.788123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.788123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.788123 (E_RNA) where: Base-Base interactions energy: -63.848 where: short stacking energy: -31.102 Base-Backbone interact. energy: -0.163 local terms energy: -56.777324 where: bonds (distance) C4'-P energy: -11.229 bonds (distance) P-C4' energy: -16.250 flat angles C4'-P-C4' energy: -11.208 flat angles P-C4'-P energy: -14.314 tors. eta vs tors. theta energy: -3.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 182 Temperature: 1.100000 Total energy: -113.538295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.538295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.538295 (E_RNA) where: Base-Base interactions energy: -50.304 where: short stacking energy: -42.177 Base-Backbone interact. energy: -0.570 local terms energy: -62.664324 where: bonds (distance) C4'-P energy: -14.811 bonds (distance) P-C4' energy: -15.551 flat angles C4'-P-C4' energy: -15.949 flat angles P-C4'-P energy: -9.649 tors. eta vs tors. theta energy: -6.705 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: 5 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -131.259651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.259651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.259651 (E_RNA) where: Base-Base interactions energy: -71.228 where: short stacking energy: -41.416 Base-Backbone interact. energy: -0.220 local terms energy: -59.811139 where: bonds (distance) C4'-P energy: -13.462 bonds (distance) P-C4' energy: -16.706 flat angles C4'-P-C4' energy: -16.403 flat angles P-C4'-P energy: -5.560 tors. eta vs tors. theta energy: -7.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -81.396429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.396429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.396429 (E_RNA) where: Base-Base interactions energy: -26.699 where: short stacking energy: -26.331 Base-Backbone interact. energy: -0.236 local terms energy: -54.462063 where: bonds (distance) C4'-P energy: -10.364 bonds (distance) P-C4' energy: -16.554 flat angles C4'-P-C4' energy: -15.266 flat angles P-C4'-P energy: -6.890 tors. eta vs tors. theta energy: -5.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -85.827952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.827952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.827952 (E_RNA) where: Base-Base interactions energy: -27.478 where: short stacking energy: -27.478 Base-Backbone interact. energy: -0.303 local terms energy: -58.046622 where: bonds (distance) C4'-P energy: -15.584 bonds (distance) P-C4' energy: -14.409 flat angles C4'-P-C4' energy: -11.975 flat angles P-C4'-P energy: -12.257 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: 9, replica: 4 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -90.146403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.146403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.146403 (E_RNA) where: Base-Base interactions energy: -45.848 where: short stacking energy: -28.603 Base-Backbone interact. energy: 2.444 local terms energy: -46.742871 where: bonds (distance) C4'-P energy: -11.572 bonds (distance) P-C4' energy: -15.278 flat angles C4'-P-C4' energy: -12.560 flat angles P-C4'-P energy: -3.083 tors. eta vs tors. theta energy: -4.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -68.569899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -68.569899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -68.569899 (E_RNA) where: Base-Base interactions energy: -20.855 where: short stacking energy: -20.855 Base-Backbone interact. energy: 0.575 local terms energy: -48.289656 where: bonds (distance) C4'-P energy: -16.101 bonds (distance) P-C4' energy: -16.618 flat angles C4'-P-C4' energy: -13.545 flat angles P-C4'-P energy: 0.722 tors. eta vs tors. theta energy: -2.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -212.583281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.583281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.583281 (E_RNA) where: Base-Base interactions energy: -133.150 where: short stacking energy: -74.516 Base-Backbone interact. energy: 0.327 local terms energy: -79.760415 where: bonds (distance) C4'-P energy: -15.188 bonds (distance) P-C4' energy: -15.063 flat angles C4'-P-C4' energy: -14.845 flat angles P-C4'-P energy: -13.866 tors. eta vs tors. theta energy: -20.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -170.547620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.547620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.547620 (E_RNA) where: Base-Base interactions energy: -102.249 where: short stacking energy: -52.363 Base-Backbone interact. energy: -0.002 local terms energy: -68.296486 where: bonds (distance) C4'-P energy: -15.759 bonds (distance) P-C4' energy: -14.560 flat angles C4'-P-C4' energy: -14.768 flat angles P-C4'-P energy: -12.082 tors. eta vs tors. theta energy: -11.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -182.011696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.011696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.011696 (E_RNA) where: Base-Base interactions energy: -113.068 where: short stacking energy: -70.287 Base-Backbone interact. energy: -0.058 local terms energy: -68.885457 where: bonds (distance) C4'-P energy: -11.253 bonds (distance) P-C4' energy: -12.366 flat angles C4'-P-C4' energy: -14.182 flat angles P-C4'-P energy: -9.396 tors. eta vs tors. theta energy: -21.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -127.418368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.418368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.418368 (E_RNA) where: Base-Base interactions energy: -65.874 where: short stacking energy: -32.547 Base-Backbone interact. energy: -1.170 local terms energy: -60.374420 where: bonds (distance) C4'-P energy: -11.872 bonds (distance) P-C4' energy: -16.934 flat angles C4'-P-C4' energy: -15.590 flat angles P-C4'-P energy: -4.024 tors. eta vs tors. theta energy: -11.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -109.452349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.452349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.452349 (E_RNA) where: Base-Base interactions energy: -57.929 where: short stacking energy: -23.814 Base-Backbone interact. energy: -0.540 local terms energy: -50.983299 where: bonds (distance) C4'-P energy: -14.335 bonds (distance) P-C4' energy: -17.721 flat angles C4'-P-C4' energy: -10.082 flat angles P-C4'-P energy: -9.788 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: 6, replica: 5 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -99.106524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.106524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.106524 (E_RNA) where: Base-Base interactions energy: -41.215 where: short stacking energy: -34.902 Base-Backbone interact. energy: -0.049 local terms energy: -57.842257 where: bonds (distance) C4'-P energy: -12.148 bonds (distance) P-C4' energy: -14.016 flat angles C4'-P-C4' energy: -10.697 flat angles P-C4'-P energy: -13.550 tors. eta vs tors. theta energy: -7.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -97.214330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.214330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.214330 (E_RNA) where: Base-Base interactions energy: -41.401 where: short stacking energy: -30.605 Base-Backbone interact. energy: -0.173 local terms energy: -55.640690 where: bonds (distance) C4'-P energy: -6.559 bonds (distance) P-C4' energy: -16.615 flat angles C4'-P-C4' energy: -15.895 flat angles P-C4'-P energy: -11.266 tors. eta vs tors. theta energy: -5.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -77.166744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.166744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.166744 (E_RNA) where: Base-Base interactions energy: -29.374 where: short stacking energy: -21.454 Base-Backbone interact. energy: -0.102 local terms energy: -47.690877 where: bonds (distance) C4'-P energy: -16.480 bonds (distance) P-C4' energy: -9.713 flat angles C4'-P-C4' energy: -9.551 flat angles P-C4'-P energy: -7.294 tors. eta vs tors. theta energy: -4.653 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: 9, replica: 7 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -76.460846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.460846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.460846 (E_RNA) where: Base-Base interactions energy: -24.931 where: short stacking energy: -21.717 Base-Backbone interact. energy: -0.970 local terms energy: -50.559250 where: bonds (distance) C4'-P energy: -13.205 bonds (distance) P-C4' energy: -16.249 flat angles C4'-P-C4' energy: -12.466 flat angles P-C4'-P energy: -6.349 tors. eta vs tors. theta energy: -2.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -74.771160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.771160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.771160 (E_RNA) where: Base-Base interactions energy: -35.998 where: short stacking energy: -24.758 Base-Backbone interact. energy: 0.693 local terms energy: -39.465656 where: bonds (distance) C4'-P energy: -7.174 bonds (distance) P-C4' energy: -10.971 flat angles C4'-P-C4' energy: -13.635 flat angles P-C4'-P energy: -6.190 tors. eta vs tors. theta energy: -1.495 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: 1, replica: 2 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -207.946262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.946262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.946262 (E_RNA) where: Base-Base interactions energy: -128.178 where: short stacking energy: -73.423 Base-Backbone interact. energy: -0.344 local terms energy: -79.423833 where: bonds (distance) C4'-P energy: -12.932 bonds (distance) P-C4' energy: -18.193 flat angles C4'-P-C4' energy: -14.748 flat angles P-C4'-P energy: -10.582 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: 10 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -179.880724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.880724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.880724 (E_RNA) where: Base-Base interactions energy: -101.515 where: short stacking energy: -65.640 Base-Backbone interact. energy: -0.005 local terms energy: -78.360929 where: bonds (distance) C4'-P energy: -16.517 bonds (distance) P-C4' energy: -12.434 flat angles C4'-P-C4' energy: -17.793 flat angles P-C4'-P energy: -11.036 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: 3, replica: 1 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -175.246106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.246106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.246106 (E_RNA) where: Base-Base interactions energy: -104.298 where: short stacking energy: -51.901 Base-Backbone interact. energy: -0.169 local terms energy: -70.779272 where: bonds (distance) C4'-P energy: -12.144 bonds (distance) P-C4' energy: -15.607 flat angles C4'-P-C4' energy: -17.267 flat angles P-C4'-P energy: -10.129 tors. eta vs tors. theta energy: -15.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -116.851718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.851718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.851718 (E_RNA) where: Base-Base interactions energy: -54.726 where: short stacking energy: -41.040 Base-Backbone interact. energy: -0.014 local terms energy: -62.112634 where: bonds (distance) C4'-P energy: -14.020 bonds (distance) P-C4' energy: -16.706 flat angles C4'-P-C4' energy: -12.159 flat angles P-C4'-P energy: -10.688 tors. eta vs tors. theta energy: -8.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -102.237899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.237899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.237899 (E_RNA) where: Base-Base interactions energy: -46.310 where: short stacking energy: -33.198 Base-Backbone interact. energy: -0.168 local terms energy: -55.759881 where: bonds (distance) C4'-P energy: -13.729 bonds (distance) P-C4' energy: -15.659 flat angles C4'-P-C4' energy: -12.058 flat angles P-C4'-P energy: -9.107 tors. eta vs tors. theta energy: -5.206 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: 6, replica: 9 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -123.970420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.970420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.970420 (E_RNA) where: Base-Base interactions energy: -59.848 where: short stacking energy: -37.532 Base-Backbone interact. energy: -0.267 local terms energy: -63.855307 where: bonds (distance) C4'-P energy: -17.310 bonds (distance) P-C4' energy: -14.146 flat angles C4'-P-C4' energy: -13.994 flat angles P-C4'-P energy: -11.961 tors. eta vs tors. theta energy: -6.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -93.075775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.075775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.075775 (E_RNA) where: Base-Base interactions energy: -43.286 where: short stacking energy: -30.672 Base-Backbone interact. energy: -0.065 local terms energy: -49.724119 where: bonds (distance) C4'-P energy: -13.503 bonds (distance) P-C4' energy: -13.001 flat angles C4'-P-C4' energy: -11.342 flat angles P-C4'-P energy: -6.036 tors. eta vs tors. theta energy: -5.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -79.301001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.301001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.301001 (E_RNA) where: Base-Base interactions energy: -34.500 where: short stacking energy: -29.957 Base-Backbone interact. energy: -0.029 local terms energy: -44.771926 where: bonds (distance) C4'-P energy: -8.687 bonds (distance) P-C4' energy: -14.533 flat angles C4'-P-C4' energy: -13.461 flat angles P-C4'-P energy: -6.210 tors. eta vs tors. theta energy: -1.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -86.102790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.102790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.102790 (E_RNA) where: Base-Base interactions energy: -35.449 where: short stacking energy: -18.920 Base-Backbone interact. energy: 2.396 local terms energy: -53.050063 where: bonds (distance) C4'-P energy: -12.832 bonds (distance) P-C4' energy: -16.146 flat angles C4'-P-C4' energy: -10.327 flat angles P-C4'-P energy: -9.659 tors. eta vs tors. theta energy: -4.086 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: 184 Temperature: 1.350000 Total energy: -77.762974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.762974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.762974 (E_RNA) where: Base-Base interactions energy: -26.262 where: short stacking energy: -22.583 Base-Backbone interact. energy: -0.430 local terms energy: -51.071391 where: bonds (distance) C4'-P energy: -6.254 bonds (distance) P-C4' energy: -14.212 flat angles C4'-P-C4' energy: -14.603 flat angles P-C4'-P energy: -8.347 tors. eta vs tors. theta energy: -7.655 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: 2 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -193.135216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.135216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.135216 (E_RNA) where: Base-Base interactions energy: -117.648 where: short stacking energy: -68.479 Base-Backbone interact. energy: -0.001 local terms energy: -75.486608 where: bonds (distance) C4'-P energy: -16.782 bonds (distance) P-C4' energy: -15.534 flat angles C4'-P-C4' energy: -15.328 flat angles P-C4'-P energy: -9.011 tors. eta vs tors. theta energy: -18.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -171.802596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.802596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.802596 (E_RNA) where: Base-Base interactions energy: -100.425 where: short stacking energy: -61.328 Base-Backbone interact. energy: -0.088 local terms energy: -71.289976 where: bonds (distance) C4'-P energy: -12.095 bonds (distance) P-C4' energy: -17.284 flat angles C4'-P-C4' energy: -14.561 flat angles P-C4'-P energy: -13.299 tors. eta vs tors. theta energy: -14.051 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: 10 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -176.576708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.576708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.576708 (E_RNA) where: Base-Base interactions energy: -110.871 where: short stacking energy: -56.842 Base-Backbone interact. energy: 1.816 local terms energy: -67.521652 where: bonds (distance) C4'-P energy: -14.434 bonds (distance) P-C4' energy: -12.352 flat angles C4'-P-C4' energy: -13.732 flat angles P-C4'-P energy: -11.510 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: 4, replica: 8 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -120.533337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.533337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.533337 (E_RNA) where: Base-Base interactions energy: -66.969 where: short stacking energy: -35.635 Base-Backbone interact. energy: 0.200 local terms energy: -53.765097 where: bonds (distance) C4'-P energy: -13.576 bonds (distance) P-C4' energy: -12.017 flat angles C4'-P-C4' energy: -13.031 flat angles P-C4'-P energy: -9.234 tors. eta vs tors. theta energy: -5.906 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: 5, replica: 5 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -110.557967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.557967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.557967 (E_RNA) where: Base-Base interactions energy: -53.459 where: short stacking energy: -40.535 Base-Backbone interact. energy: 0.422 local terms energy: -57.520924 where: bonds (distance) C4'-P energy: -15.295 bonds (distance) P-C4' energy: -14.582 flat angles C4'-P-C4' energy: -13.726 flat angles P-C4'-P energy: -8.154 tors. eta vs tors. theta energy: -5.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -111.981488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.981488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.981488 (E_RNA) where: Base-Base interactions energy: -54.237 where: short stacking energy: -38.919 Base-Backbone interact. energy: -1.341 local terms energy: -56.403443 where: bonds (distance) C4'-P energy: -13.553 bonds (distance) P-C4' energy: -13.085 flat angles C4'-P-C4' energy: -16.023 flat angles P-C4'-P energy: -5.322 tors. eta vs tors. theta energy: -8.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -98.737246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.737246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.737246 (E_RNA) where: Base-Base interactions energy: -49.244 where: short stacking energy: -29.828 Base-Backbone interact. energy: -0.526 local terms energy: -48.967826 where: bonds (distance) C4'-P energy: -14.747 bonds (distance) P-C4' energy: -13.000 flat angles C4'-P-C4' energy: -10.427 flat angles P-C4'-P energy: -8.560 tors. eta vs tors. theta energy: -2.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -73.773443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.773443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.773443 (E_RNA) where: Base-Base interactions energy: -27.819 where: short stacking energy: -27.819 Base-Backbone interact. energy: -0.061 local terms energy: -45.894066 where: bonds (distance) C4'-P energy: -10.737 bonds (distance) P-C4' energy: -18.662 flat angles C4'-P-C4' energy: -11.665 flat angles P-C4'-P energy: -4.072 tors. eta vs tors. theta energy: -0.758 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: 3 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -81.690006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.690006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.690006 (E_RNA) where: Base-Base interactions energy: -35.433 where: short stacking energy: -19.129 Base-Backbone interact. energy: -0.464 local terms energy: -45.793371 where: bonds (distance) C4'-P energy: -11.416 bonds (distance) P-C4' energy: -11.990 flat angles C4'-P-C4' energy: -8.904 flat angles P-C4'-P energy: -10.737 tors. eta vs tors. theta energy: -2.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -81.861704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.861704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.861704 (E_RNA) where: Base-Base interactions energy: -25.322 where: short stacking energy: -24.373 Base-Backbone interact. energy: -0.245 local terms energy: -56.295522 where: bonds (distance) C4'-P energy: -9.156 bonds (distance) P-C4' energy: -11.980 flat angles C4'-P-C4' energy: -15.724 flat angles P-C4'-P energy: -13.620 tors. eta vs tors. theta energy: -5.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -201.485117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.485117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.485117 (E_RNA) where: Base-Base interactions energy: -124.032 where: short stacking energy: -70.699 Base-Backbone interact. energy: -0.003 local terms energy: -77.450407 where: bonds (distance) C4'-P energy: -14.679 bonds (distance) P-C4' energy: -16.593 flat angles C4'-P-C4' energy: -16.638 flat angles P-C4'-P energy: -11.098 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: 1 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -180.175009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.175009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.175009 (E_RNA) where: Base-Base interactions energy: -110.450 where: short stacking energy: -55.095 Base-Backbone interact. energy: 0.222 local terms energy: -69.947388 where: bonds (distance) C4'-P energy: -15.416 bonds (distance) P-C4' energy: -15.315 flat angles C4'-P-C4' energy: -13.229 flat angles P-C4'-P energy: -12.261 tors. eta vs tors. theta energy: -13.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -131.848873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.848873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.848873 (E_RNA) where: Base-Base interactions energy: -70.888 where: short stacking energy: -37.995 Base-Backbone interact. energy: -0.418 local terms energy: -60.542727 where: bonds (distance) C4'-P energy: -15.752 bonds (distance) P-C4' energy: -16.026 flat angles C4'-P-C4' energy: -13.846 flat angles P-C4'-P energy: -9.912 tors. eta vs tors. theta energy: -5.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -160.068072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.068072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.068072 (E_RNA) where: Base-Base interactions energy: -94.980 where: short stacking energy: -47.168 Base-Backbone interact. energy: -0.092 local terms energy: -64.996477 where: bonds (distance) C4'-P energy: -14.339 bonds (distance) P-C4' energy: -15.400 flat angles C4'-P-C4' energy: -12.998 flat angles P-C4'-P energy: -10.731 tors. eta vs tors. theta energy: -11.530 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: 5 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -107.488338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.488338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.488338 (E_RNA) where: Base-Base interactions energy: -48.599 where: short stacking energy: -38.260 Base-Backbone interact. energy: -0.031 local terms energy: -58.858326 where: bonds (distance) C4'-P energy: -16.955 bonds (distance) P-C4' energy: -14.886 flat angles C4'-P-C4' energy: -12.517 flat angles P-C4'-P energy: -7.613 tors. eta vs tors. theta energy: -6.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -94.369179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.369179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.369179 (E_RNA) where: Base-Base interactions energy: -36.171 where: short stacking energy: -28.064 Base-Backbone interact. energy: -0.369 local terms energy: -57.829380 where: bonds (distance) C4'-P energy: -14.107 bonds (distance) P-C4' energy: -14.281 flat angles C4'-P-C4' energy: -12.470 flat angles P-C4'-P energy: -15.122 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: 7, replica: 6 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -90.704385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.704385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.704385 (E_RNA) where: Base-Base interactions energy: -48.140 where: short stacking energy: -37.745 Base-Backbone interact. energy: -0.003 local terms energy: -42.561779 where: bonds (distance) C4'-P energy: -13.846 bonds (distance) P-C4' energy: -10.717 flat angles C4'-P-C4' energy: -6.482 flat angles P-C4'-P energy: -3.275 tors. eta vs tors. theta energy: -8.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -105.938876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.938876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.938876 (E_RNA) where: Base-Base interactions energy: -54.560 where: short stacking energy: -44.285 Base-Backbone interact. energy: -0.148 local terms energy: -51.231480 where: bonds (distance) C4'-P energy: -13.156 bonds (distance) P-C4' energy: -13.652 flat angles C4'-P-C4' energy: -6.882 flat angles P-C4'-P energy: -7.275 tors. eta vs tors. theta energy: -10.267 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: 7 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -88.333606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.333606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.333606 (E_RNA) where: Base-Base interactions energy: -42.645 where: short stacking energy: -35.535 Base-Backbone interact. energy: -0.002 local terms energy: -45.685890 where: bonds (distance) C4'-P energy: -11.871 bonds (distance) P-C4' energy: -8.084 flat angles C4'-P-C4' energy: -15.042 flat angles P-C4'-P energy: -2.543 tors. eta vs tors. theta energy: -8.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -72.602555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.602555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.602555 (E_RNA) where: Base-Base interactions energy: -22.170 where: short stacking energy: -14.132 Base-Backbone interact. energy: -0.532 local terms energy: -49.900305 where: bonds (distance) C4'-P energy: -15.888 bonds (distance) P-C4' energy: -13.388 flat angles C4'-P-C4' energy: -14.826 flat angles P-C4'-P energy: -7.727 tors. eta vs tors. theta energy: 1.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -191.130469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.130469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.130469 (E_RNA) where: Base-Base interactions energy: -113.185 where: short stacking energy: -58.916 Base-Backbone interact. energy: -0.021 local terms energy: -77.924788 where: bonds (distance) C4'-P energy: -14.297 bonds (distance) P-C4' energy: -18.175 flat angles C4'-P-C4' energy: -15.208 flat angles P-C4'-P energy: -12.949 tors. eta vs tors. theta energy: -17.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -121.664178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.664178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.664178 (E_RNA) where: Base-Base interactions energy: -60.392 where: short stacking energy: -44.443 Base-Backbone interact. energy: -0.435 local terms energy: -60.837538 where: bonds (distance) C4'-P energy: -14.111 bonds (distance) P-C4' energy: -16.415 flat angles C4'-P-C4' energy: -17.247 flat angles P-C4'-P energy: -9.178 tors. eta vs tors. theta energy: -3.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -172.147504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.147504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.147504 (E_RNA) where: Base-Base interactions energy: -103.471 where: short stacking energy: -55.616 Base-Backbone interact. energy: -0.135 local terms energy: -68.541713 where: bonds (distance) C4'-P energy: -15.621 bonds (distance) P-C4' energy: -17.598 flat angles C4'-P-C4' energy: -17.343 flat angles P-C4'-P energy: -7.378 tors. eta vs tors. theta energy: -10.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -158.509373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.509373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.509373 (E_RNA) where: Base-Base interactions energy: -101.138 where: short stacking energy: -44.793 Base-Backbone interact. energy: -0.142 local terms energy: -57.229119 where: bonds (distance) C4'-P energy: -15.320 bonds (distance) P-C4' energy: -14.669 flat angles C4'-P-C4' energy: -8.553 flat angles P-C4'-P energy: -4.949 tors. eta vs tors. theta energy: -13.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -121.962639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.962639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.962639 (E_RNA) where: Base-Base interactions energy: -58.921 where: short stacking energy: -44.500 Base-Backbone interact. energy: -0.000 local terms energy: -63.041626 where: bonds (distance) C4'-P energy: -14.090 bonds (distance) P-C4' energy: -17.749 flat angles C4'-P-C4' energy: -14.447 flat angles P-C4'-P energy: -8.103 tors. eta vs tors. theta energy: -8.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -83.563626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.563626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.563626 (E_RNA) where: Base-Base interactions energy: -25.205 where: short stacking energy: -20.197 Base-Backbone interact. energy: 0.203 local terms energy: -58.561483 where: bonds (distance) C4'-P energy: -16.744 bonds (distance) P-C4' energy: -14.483 flat angles C4'-P-C4' energy: -16.093 flat angles P-C4'-P energy: -8.477 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: 7, replica: 4 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -86.943562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.943562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.943562 (E_RNA) where: Base-Base interactions energy: -29.781 where: short stacking energy: -24.448 Base-Backbone interact. energy: -0.705 local terms energy: -56.457734 where: bonds (distance) C4'-P energy: -13.969 bonds (distance) P-C4' energy: -13.776 flat angles C4'-P-C4' energy: -15.104 flat angles P-C4'-P energy: -7.466 tors. eta vs tors. theta energy: -6.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -93.821884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.821884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.821884 (E_RNA) where: Base-Base interactions energy: -37.630 where: short stacking energy: -39.326 Base-Backbone interact. energy: -0.443 local terms energy: -55.748439 where: bonds (distance) C4'-P energy: -16.744 bonds (distance) P-C4' energy: -16.146 flat angles C4'-P-C4' energy: -13.192 flat angles P-C4'-P energy: -4.373 tors. eta vs tors. theta energy: -5.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -82.948596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.948596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.948596 (E_RNA) where: Base-Base interactions energy: -36.330 where: short stacking energy: -31.254 Base-Backbone interact. energy: 0.023 local terms energy: -46.641617 where: bonds (distance) C4'-P energy: -13.262 bonds (distance) P-C4' energy: -14.508 flat angles C4'-P-C4' energy: -12.071 flat angles P-C4'-P energy: -5.021 tors. eta vs tors. theta energy: -1.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -70.322462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -70.322462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -70.322462 (E_RNA) where: Base-Base interactions energy: -17.023 where: short stacking energy: -17.023 Base-Backbone interact. energy: -0.224 local terms energy: -53.075721 where: bonds (distance) C4'-P energy: -12.132 bonds (distance) P-C4' energy: -15.318 flat angles C4'-P-C4' energy: -16.345 flat angles P-C4'-P energy: -10.384 tors. eta vs tors. theta energy: 1.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -190.261836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.261836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.261836 (E_RNA) where: Base-Base interactions energy: -116.195 where: short stacking energy: -64.210 Base-Backbone interact. energy: -1.146 local terms energy: -72.921270 where: bonds (distance) C4'-P energy: -13.941 bonds (distance) P-C4' energy: -13.278 flat angles C4'-P-C4' energy: -17.547 flat angles P-C4'-P energy: -10.574 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: 2, replica: 8 ===================================== Write number: 188 Temperature: 0.950000 Total energy: -145.959579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.959579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.959579 (E_RNA) where: Base-Base interactions energy: -83.382 where: short stacking energy: -49.762 Base-Backbone interact. energy: 0.224 local terms energy: -62.801616 where: bonds (distance) C4'-P energy: -13.944 bonds (distance) P-C4' energy: -17.355 flat angles C4'-P-C4' energy: -13.124 flat angles P-C4'-P energy: -11.851 tors. eta vs tors. theta energy: -6.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -165.086478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.086478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.086478 (E_RNA) where: Base-Base interactions energy: -104.470 where: short stacking energy: -55.106 Base-Backbone interact. energy: -0.098 local terms energy: -60.518337 where: bonds (distance) C4'-P energy: -14.586 bonds (distance) P-C4' energy: -11.227 flat angles C4'-P-C4' energy: -16.209 flat angles P-C4'-P energy: -6.336 tors. eta vs tors. theta energy: -12.159 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: 10 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -167.829241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.829241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.829241 (E_RNA) where: Base-Base interactions energy: -106.278 where: short stacking energy: -41.543 Base-Backbone interact. energy: -0.092 local terms energy: -61.458680 where: bonds (distance) C4'-P energy: -14.124 bonds (distance) P-C4' energy: -14.008 flat angles C4'-P-C4' energy: -15.860 flat angles P-C4'-P energy: -7.537 tors. eta vs tors. theta energy: -9.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -101.242760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.242760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.242760 (E_RNA) where: Base-Base interactions energy: -38.891 where: short stacking energy: -36.274 Base-Backbone interact. energy: 0.325 local terms energy: -62.677198 where: bonds (distance) C4'-P energy: -14.951 bonds (distance) P-C4' energy: -16.451 flat angles C4'-P-C4' energy: -12.659 flat angles P-C4'-P energy: -10.494 tors. eta vs tors. theta energy: -8.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -97.569994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.569994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.569994 (E_RNA) where: Base-Base interactions energy: -38.584 where: short stacking energy: -35.347 Base-Backbone interact. energy: -0.919 local terms energy: -58.067350 where: bonds (distance) C4'-P energy: -15.974 bonds (distance) P-C4' energy: -12.188 flat angles C4'-P-C4' energy: -9.758 flat angles P-C4'-P energy: -9.881 tors. eta vs tors. theta energy: -10.266 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: 7, replica: 9 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -85.094786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.094786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.094786 (E_RNA) where: Base-Base interactions energy: -37.192 where: short stacking energy: -36.182 Base-Backbone interact. energy: -0.359 local terms energy: -47.544676 where: bonds (distance) C4'-P energy: -12.486 bonds (distance) P-C4' energy: -15.537 flat angles C4'-P-C4' energy: -5.316 flat angles P-C4'-P energy: -12.998 tors. eta vs tors. theta energy: -1.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -84.564344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.564344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.564344 (E_RNA) where: Base-Base interactions energy: -32.751 where: short stacking energy: -29.821 Base-Backbone interact. energy: -0.297 local terms energy: -51.515818 where: bonds (distance) C4'-P energy: -8.857 bonds (distance) P-C4' energy: -18.240 flat angles C4'-P-C4' energy: -13.662 flat angles P-C4'-P energy: -6.192 tors. eta vs tors. theta energy: -4.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -83.864559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.864559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.864559 (E_RNA) where: Base-Base interactions energy: -31.268 where: short stacking energy: -31.268 Base-Backbone interact. energy: -0.103 local terms energy: -52.493373 where: bonds (distance) C4'-P energy: -12.506 bonds (distance) P-C4' energy: -15.679 flat angles C4'-P-C4' energy: -12.536 flat angles P-C4'-P energy: -7.437 tors. eta vs tors. theta energy: -4.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -77.196500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.196500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.196500 (E_RNA) where: Base-Base interactions energy: -30.093 where: short stacking energy: -25.231 Base-Backbone interact. energy: -0.082 local terms energy: -47.021262 where: bonds (distance) C4'-P energy: -11.603 bonds (distance) P-C4' energy: -14.985 flat angles C4'-P-C4' energy: -12.387 flat angles P-C4'-P energy: -8.346 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: 1, replica: 2 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -182.618622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.618622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.618622 (E_RNA) where: Base-Base interactions energy: -105.584 where: short stacking energy: -55.388 Base-Backbone interact. energy: -0.292 local terms energy: -76.742647 where: bonds (distance) C4'-P energy: -13.287 bonds (distance) P-C4' energy: -16.578 flat angles C4'-P-C4' energy: -16.606 flat angles P-C4'-P energy: -12.235 tors. eta vs tors. theta energy: -18.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -172.923869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.923869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.923869 (E_RNA) where: Base-Base interactions energy: -102.988 where: short stacking energy: -54.695 Base-Backbone interact. energy: -0.478 local terms energy: -69.457851 where: bonds (distance) C4'-P energy: -13.808 bonds (distance) P-C4' energy: -16.706 flat angles C4'-P-C4' energy: -15.550 flat angles P-C4'-P energy: -10.305 tors. eta vs tors. theta energy: -13.089 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: 1 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -168.238036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.238036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.238036 (E_RNA) where: Base-Base interactions energy: -99.018 where: short stacking energy: -45.953 Base-Backbone interact. energy: -0.538 local terms energy: -68.682623 where: bonds (distance) C4'-P energy: -15.693 bonds (distance) P-C4' energy: -14.495 flat angles C4'-P-C4' energy: -14.535 flat angles P-C4'-P energy: -11.226 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: 10 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -128.044143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.044143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.044143 (E_RNA) where: Base-Base interactions energy: -71.267 where: short stacking energy: -35.379 Base-Backbone interact. energy: -0.077 local terms energy: -56.700455 where: bonds (distance) C4'-P energy: -16.557 bonds (distance) P-C4' energy: -11.676 flat angles C4'-P-C4' energy: -16.468 flat angles P-C4'-P energy: -6.713 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: 5, replica: 6 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -97.909805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.909805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.909805 (E_RNA) where: Base-Base interactions energy: -41.565 where: short stacking energy: -38.574 Base-Backbone interact. energy: -0.188 local terms energy: -56.156560 where: bonds (distance) C4'-P energy: -8.779 bonds (distance) P-C4' energy: -16.354 flat angles C4'-P-C4' energy: -11.668 flat angles P-C4'-P energy: -10.557 tors. eta vs tors. theta energy: -8.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -103.716603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.716603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.716603 (E_RNA) where: Base-Base interactions energy: -42.069 where: short stacking energy: -42.069 Base-Backbone interact. energy: -0.053 local terms energy: -61.593900 where: bonds (distance) C4'-P energy: -9.967 bonds (distance) P-C4' energy: -14.304 flat angles C4'-P-C4' energy: -14.810 flat angles P-C4'-P energy: -9.534 tors. eta vs tors. theta energy: -12.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -91.845205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.845205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.845205 (E_RNA) where: Base-Base interactions energy: -38.588 where: short stacking energy: -33.600 Base-Backbone interact. energy: -0.006 local terms energy: -53.251019 where: bonds (distance) C4'-P energy: -14.440 bonds (distance) P-C4' energy: -14.213 flat angles C4'-P-C4' energy: -7.014 flat angles P-C4'-P energy: -12.128 tors. eta vs tors. theta energy: -5.456 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: 8, replica: 3 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -89.362192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.362192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.362192 (E_RNA) where: Base-Base interactions energy: -37.613 where: short stacking energy: -37.613 Base-Backbone interact. energy: -0.836 local terms energy: -50.913732 where: bonds (distance) C4'-P energy: -13.055 bonds (distance) P-C4' energy: -13.688 flat angles C4'-P-C4' energy: -11.373 flat angles P-C4'-P energy: -6.813 tors. eta vs tors. theta energy: -5.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -83.781141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.781141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.781141 (E_RNA) where: Base-Base interactions energy: -37.326 where: short stacking energy: -21.365 Base-Backbone interact. energy: -0.415 local terms energy: -46.040602 where: bonds (distance) C4'-P energy: -13.825 bonds (distance) P-C4' energy: -17.047 flat angles C4'-P-C4' energy: -13.314 flat angles P-C4'-P energy: -7.072 tors. eta vs tors. theta energy: 5.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -76.454156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.454156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.454156 (E_RNA) where: Base-Base interactions energy: -38.569 where: short stacking energy: -25.820 Base-Backbone interact. energy: 0.660 local terms energy: -38.545789 where: bonds (distance) C4'-P energy: -5.482 bonds (distance) P-C4' energy: -15.509 flat angles C4'-P-C4' energy: -8.903 flat angles P-C4'-P energy: -10.679 tors. eta vs tors. theta energy: 2.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -193.773929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.773929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.773929 (E_RNA) where: Base-Base interactions energy: -117.069 where: short stacking energy: -66.798 Base-Backbone interact. energy: -0.162 local terms energy: -76.542923 where: bonds (distance) C4'-P energy: -14.964 bonds (distance) P-C4' energy: -14.990 flat angles C4'-P-C4' energy: -16.421 flat angles P-C4'-P energy: -8.947 tors. eta vs tors. theta energy: -21.220 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: 2, replica: 2 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -182.277518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.277518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.277518 (E_RNA) where: Base-Base interactions energy: -109.681 where: short stacking energy: -61.383 Base-Backbone interact. energy: -0.100 local terms energy: -72.496099 where: bonds (distance) C4'-P energy: -14.541 bonds (distance) P-C4' energy: -13.346 flat angles C4'-P-C4' energy: -17.160 flat angles P-C4'-P energy: -11.907 tors. eta vs tors. theta energy: -15.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -175.245337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.245337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.245337 (E_RNA) where: Base-Base interactions energy: -100.120 where: short stacking energy: -58.237 Base-Backbone interact. energy: -0.568 local terms energy: -74.557226 where: bonds (distance) C4'-P energy: -15.994 bonds (distance) P-C4' energy: -14.976 flat angles C4'-P-C4' energy: -16.475 flat angles P-C4'-P energy: -8.400 tors. eta vs tors. theta energy: -18.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -115.790828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.790828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.790828 (E_RNA) where: Base-Base interactions energy: -53.308 where: short stacking energy: -45.141 Base-Backbone interact. energy: -0.470 local terms energy: -62.012532 where: bonds (distance) C4'-P energy: -14.110 bonds (distance) P-C4' energy: -11.919 flat angles C4'-P-C4' energy: -15.179 flat angles P-C4'-P energy: -9.917 tors. eta vs tors. theta energy: -10.887 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: 9 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -113.381203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.381203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.381203 (E_RNA) where: Base-Base interactions energy: -49.169 where: short stacking energy: -31.734 Base-Backbone interact. energy: 1.478 local terms energy: -65.690069 where: bonds (distance) C4'-P energy: -16.375 bonds (distance) P-C4' energy: -16.893 flat angles C4'-P-C4' energy: -16.815 flat angles P-C4'-P energy: -7.718 tors. eta vs tors. theta energy: -7.889 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: 6 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -94.252929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.252929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.252929 (E_RNA) where: Base-Base interactions energy: -40.665 where: short stacking energy: -40.665 Base-Backbone interact. energy: -0.096 local terms energy: -53.491684 where: bonds (distance) C4'-P energy: -17.630 bonds (distance) P-C4' energy: -12.817 flat angles C4'-P-C4' energy: -11.696 flat angles P-C4'-P energy: -7.455 tors. eta vs tors. theta energy: -3.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -85.299285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.299285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.299285 (E_RNA) where: Base-Base interactions energy: -38.806 where: short stacking energy: -22.691 Base-Backbone interact. energy: -0.189 local terms energy: -46.303928 where: bonds (distance) C4'-P energy: -14.210 bonds (distance) P-C4' energy: -10.784 flat angles C4'-P-C4' energy: -14.255 flat angles P-C4'-P energy: -8.386 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: 8, replica: 5 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -80.244761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.244761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.244761 (E_RNA) where: Base-Base interactions energy: -26.244 where: short stacking energy: -21.375 Base-Backbone interact. energy: -0.198 local terms energy: -53.802414 where: bonds (distance) C4'-P energy: -14.094 bonds (distance) P-C4' energy: -14.530 flat angles C4'-P-C4' energy: -10.894 flat angles P-C4'-P energy: -9.381 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: 9, replica: 7 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -84.674358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.674358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.674358 (E_RNA) where: Base-Base interactions energy: -38.747 where: short stacking energy: -26.462 Base-Backbone interact. energy: -0.189 local terms energy: -45.738136 where: bonds (distance) C4'-P energy: -11.739 bonds (distance) P-C4' energy: -14.610 flat angles C4'-P-C4' energy: -14.172 flat angles P-C4'-P energy: -6.307 tors. eta vs tors. theta energy: 1.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -71.943173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.943173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.943173 (E_RNA) where: Base-Base interactions energy: -19.615 where: short stacking energy: -17.317 Base-Backbone interact. energy: -0.908 local terms energy: -51.420178 where: bonds (distance) C4'-P energy: -15.804 bonds (distance) P-C4' energy: -17.764 flat angles C4'-P-C4' energy: -12.519 flat angles P-C4'-P energy: -7.147 tors. eta vs tors. theta energy: 1.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -197.855011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.855011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.855011 (E_RNA) where: Base-Base interactions energy: -121.795 where: short stacking energy: -71.991 Base-Backbone interact. energy: -0.035 local terms energy: -76.024958 where: bonds (distance) C4'-P energy: -16.979 bonds (distance) P-C4' energy: -13.077 flat angles C4'-P-C4' energy: -13.828 flat angles P-C4'-P energy: -11.929 tors. eta vs tors. theta energy: -20.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -190.424606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.424606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.424606 (E_RNA) where: Base-Base interactions energy: -112.038 where: short stacking energy: -60.373 Base-Backbone interact. energy: -0.089 local terms energy: -78.297481 where: bonds (distance) C4'-P energy: -15.677 bonds (distance) P-C4' energy: -15.924 flat angles C4'-P-C4' energy: -16.941 flat angles P-C4'-P energy: -11.535 tors. eta vs tors. theta energy: -18.221 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: 1 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -186.091657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.091657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.091657 (E_RNA) where: Base-Base interactions energy: -111.076 where: short stacking energy: -64.987 Base-Backbone interact. energy: -0.034 local terms energy: -74.981685 where: bonds (distance) C4'-P energy: -13.250 bonds (distance) P-C4' energy: -15.219 flat angles C4'-P-C4' energy: -14.563 flat angles P-C4'-P energy: -12.760 tors. eta vs tors. theta energy: -19.190 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: 191 Temperature: 1.050000 Total energy: -112.760656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.760656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.760656 (E_RNA) where: Base-Base interactions energy: -50.926 where: short stacking energy: -39.138 Base-Backbone interact. energy: -0.107 local terms energy: -61.727551 where: bonds (distance) C4'-P energy: -13.685 bonds (distance) P-C4' energy: -15.153 flat angles C4'-P-C4' energy: -14.746 flat angles P-C4'-P energy: -10.225 tors. eta vs tors. theta energy: -7.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -119.288927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.288927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.288927 (E_RNA) where: Base-Base interactions energy: -68.265 where: short stacking energy: -29.016 Base-Backbone interact. energy: -0.193 local terms energy: -50.831656 where: bonds (distance) C4'-P energy: -12.678 bonds (distance) P-C4' energy: -13.801 flat angles C4'-P-C4' energy: -7.696 flat angles P-C4'-P energy: -9.190 tors. eta vs tors. theta energy: -7.467 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: 6, replica: 3 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -93.830683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.830683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.830683 (E_RNA) where: Base-Base interactions energy: -37.137 where: short stacking energy: -35.816 Base-Backbone interact. energy: -0.122 local terms energy: -56.571287 where: bonds (distance) C4'-P energy: -10.665 bonds (distance) P-C4' energy: -16.998 flat angles C4'-P-C4' energy: -12.078 flat angles P-C4'-P energy: -8.318 tors. eta vs tors. theta energy: -8.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -110.211286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.211286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.211286 (E_RNA) where: Base-Base interactions energy: -49.961 where: short stacking energy: -38.050 Base-Backbone interact. energy: -0.095 local terms energy: -60.155087 where: bonds (distance) C4'-P energy: -13.891 bonds (distance) P-C4' energy: -11.894 flat angles C4'-P-C4' energy: -16.718 flat angles P-C4'-P energy: -7.320 tors. eta vs tors. theta energy: -10.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -93.145875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.145875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.145875 (E_RNA) where: Base-Base interactions energy: -34.069 where: short stacking energy: -34.069 Base-Backbone interact. energy: -0.025 local terms energy: -59.051936 where: bonds (distance) C4'-P energy: -13.971 bonds (distance) P-C4' energy: -14.864 flat angles C4'-P-C4' energy: -14.626 flat angles P-C4'-P energy: -8.293 tors. eta vs tors. theta energy: -7.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -83.079939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.079939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.079939 (E_RNA) where: Base-Base interactions energy: -28.149 where: short stacking energy: -26.883 Base-Backbone interact. energy: -0.052 local terms energy: -54.878562 where: bonds (distance) C4'-P energy: -13.046 bonds (distance) P-C4' energy: -12.634 flat angles C4'-P-C4' energy: -13.883 flat angles P-C4'-P energy: -6.734 tors. eta vs tors. theta energy: -8.582 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: 4 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -69.946827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -69.946827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -69.946827 (E_RNA) where: Base-Base interactions energy: -26.397 where: short stacking energy: -21.215 Base-Backbone interact. energy: -0.432 local terms energy: -43.118118 where: bonds (distance) C4'-P energy: -14.748 bonds (distance) P-C4' energy: -8.505 flat angles C4'-P-C4' energy: -14.173 flat angles P-C4'-P energy: -7.554 tors. eta vs tors. theta energy: 1.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -189.581981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.581981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.581981 (E_RNA) where: Base-Base interactions energy: -112.860 where: short stacking energy: -62.085 Base-Backbone interact. energy: -0.033 local terms energy: -76.688755 where: bonds (distance) C4'-P energy: -16.014 bonds (distance) P-C4' energy: -13.682 flat angles C4'-P-C4' energy: -16.147 flat angles P-C4'-P energy: -12.148 tors. eta vs tors. theta energy: -18.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -195.594305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.594305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.594305 (E_RNA) where: Base-Base interactions energy: -114.384 where: short stacking energy: -75.234 Base-Backbone interact. energy: -0.119 local terms energy: -81.091217 where: bonds (distance) C4'-P energy: -16.501 bonds (distance) P-C4' energy: -15.281 flat angles C4'-P-C4' energy: -17.633 flat angles P-C4'-P energy: -9.047 tors. eta vs tors. theta energy: -22.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -175.583572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.583572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.583572 (E_RNA) where: Base-Base interactions energy: -102.282 where: short stacking energy: -61.220 Base-Backbone interact. energy: 0.404 local terms energy: -73.706125 where: bonds (distance) C4'-P energy: -11.830 bonds (distance) P-C4' energy: -15.215 flat angles C4'-P-C4' energy: -14.352 flat angles P-C4'-P energy: -13.466 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: 4, replica: 9 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -111.951644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.951644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.951644 (E_RNA) where: Base-Base interactions energy: -41.860 where: short stacking energy: -41.860 Base-Backbone interact. energy: -0.127 local terms energy: -69.965405 where: bonds (distance) C4'-P energy: -16.607 bonds (distance) P-C4' energy: -15.645 flat angles C4'-P-C4' energy: -15.292 flat angles P-C4'-P energy: -10.737 tors. eta vs tors. theta energy: -11.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -95.427015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.427015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.427015 (E_RNA) where: Base-Base interactions energy: -33.747 where: short stacking energy: -33.672 Base-Backbone interact. energy: -0.120 local terms energy: -61.560904 where: bonds (distance) C4'-P energy: -15.251 bonds (distance) P-C4' energy: -14.386 flat angles C4'-P-C4' energy: -13.539 flat angles P-C4'-P energy: -9.492 tors. eta vs tors. theta energy: -8.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -90.639816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.639816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.639816 (E_RNA) where: Base-Base interactions energy: -39.530 where: short stacking energy: -20.356 Base-Backbone interact. energy: -0.157 local terms energy: -50.953527 where: bonds (distance) C4'-P energy: -15.801 bonds (distance) P-C4' energy: -13.792 flat angles C4'-P-C4' energy: -12.560 flat angles P-C4'-P energy: -7.428 tors. eta vs tors. theta energy: -1.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -99.539410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.539410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.539410 (E_RNA) where: Base-Base interactions energy: -46.259 where: short stacking energy: -31.560 Base-Backbone interact. energy: -0.043 local terms energy: -53.236872 where: bonds (distance) C4'-P energy: -15.532 bonds (distance) P-C4' energy: -14.998 flat angles C4'-P-C4' energy: -11.597 flat angles P-C4'-P energy: -4.349 tors. eta vs tors. theta energy: -6.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -81.375446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.375446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.375446 (E_RNA) where: Base-Base interactions energy: -28.237 where: short stacking energy: -21.408 Base-Backbone interact. energy: 1.263 local terms energy: -54.400852 where: bonds (distance) C4'-P energy: -15.928 bonds (distance) P-C4' energy: -15.854 flat angles C4'-P-C4' energy: -4.944 flat angles P-C4'-P energy: -12.481 tors. eta vs tors. theta energy: -5.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -80.918936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.918936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.918936 (E_RNA) where: Base-Base interactions energy: -35.098 where: short stacking energy: -33.068 Base-Backbone interact. energy: -0.225 local terms energy: -45.595450 where: bonds (distance) C4'-P energy: -16.723 bonds (distance) P-C4' energy: -12.819 flat angles C4'-P-C4' energy: -10.906 flat angles P-C4'-P energy: -3.993 tors. eta vs tors. theta energy: -1.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -90.038721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.038721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.038721 (E_RNA) where: Base-Base interactions energy: -40.598 where: short stacking energy: -40.598 Base-Backbone interact. energy: 2.149 local terms energy: -51.589937 where: bonds (distance) C4'-P energy: -9.321 bonds (distance) P-C4' energy: -9.590 flat angles C4'-P-C4' energy: -15.394 flat angles P-C4'-P energy: -6.255 tors. eta vs tors. theta energy: -11.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -209.470711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.470711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.470711 (E_RNA) where: Base-Base interactions energy: -134.385 where: short stacking energy: -66.215 Base-Backbone interact. energy: -0.107 local terms energy: -74.978172 where: bonds (distance) C4'-P energy: -16.296 bonds (distance) P-C4' energy: -17.724 flat angles C4'-P-C4' energy: -12.882 flat angles P-C4'-P energy: -7.710 tors. eta vs tors. theta energy: -20.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -184.639964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.639964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.639964 (E_RNA) where: Base-Base interactions energy: -111.266 where: short stacking energy: -62.807 Base-Backbone interact. energy: -0.059 local terms energy: -73.314525 where: bonds (distance) C4'-P energy: -13.775 bonds (distance) P-C4' energy: -15.712 flat angles C4'-P-C4' energy: -16.805 flat angles P-C4'-P energy: -11.423 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: 3, replica: 8 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -189.890967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.890967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.890967 (E_RNA) where: Base-Base interactions energy: -111.082 where: short stacking energy: -63.015 Base-Backbone interact. energy: -0.023 local terms energy: -78.785817 where: bonds (distance) C4'-P energy: -16.356 bonds (distance) P-C4' energy: -17.227 flat angles C4'-P-C4' energy: -16.519 flat angles P-C4'-P energy: -12.435 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: 4, replica: 3 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -123.589507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.589507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.589507 (E_RNA) where: Base-Base interactions energy: -56.758 where: short stacking energy: -40.489 Base-Backbone interact. energy: -0.119 local terms energy: -66.712601 where: bonds (distance) C4'-P energy: -15.519 bonds (distance) P-C4' energy: -16.553 flat angles C4'-P-C4' energy: -15.938 flat angles P-C4'-P energy: -8.837 tors. eta vs tors. theta energy: -9.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -106.683876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.683876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.683876 (E_RNA) where: Base-Base interactions energy: -48.242 where: short stacking energy: -35.634 Base-Backbone interact. energy: -0.123 local terms energy: -58.319168 where: bonds (distance) C4'-P energy: -16.209 bonds (distance) P-C4' energy: -14.329 flat angles C4'-P-C4' energy: -9.740 flat angles P-C4'-P energy: -8.974 tors. eta vs tors. theta energy: -9.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -92.218423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.218423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.218423 (E_RNA) where: Base-Base interactions energy: -45.502 where: short stacking energy: -45.502 Base-Backbone interact. energy: -0.426 local terms energy: -46.289810 where: bonds (distance) C4'-P energy: -11.734 bonds (distance) P-C4' energy: -12.215 flat angles C4'-P-C4' energy: -12.262 flat angles P-C4'-P energy: -9.068 tors. eta vs tors. theta energy: -1.012 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: 7, replica: 10 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -101.398183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.398183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.398183 (E_RNA) where: Base-Base interactions energy: -41.804 where: short stacking energy: -34.288 Base-Backbone interact. energy: -1.293 local terms energy: -58.301123 where: bonds (distance) C4'-P energy: -16.065 bonds (distance) P-C4' energy: -12.458 flat angles C4'-P-C4' energy: -10.587 flat angles P-C4'-P energy: -11.231 tors. eta vs tors. theta energy: -7.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -97.934702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.934702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.934702 (E_RNA) where: Base-Base interactions energy: -43.804 where: short stacking energy: -31.364 Base-Backbone interact. energy: -0.133 local terms energy: -53.998231 where: bonds (distance) C4'-P energy: -11.804 bonds (distance) P-C4' energy: -15.029 flat angles C4'-P-C4' energy: -15.292 flat angles P-C4'-P energy: -7.140 tors. eta vs tors. theta energy: -4.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -77.488608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.488608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.488608 (E_RNA) where: Base-Base interactions energy: -35.991 where: short stacking energy: -32.422 Base-Backbone interact. energy: -0.464 local terms energy: -41.033026 where: bonds (distance) C4'-P energy: -10.348 bonds (distance) P-C4' energy: -12.167 flat angles C4'-P-C4' energy: -9.721 flat angles P-C4'-P energy: -8.246 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: 10, replica: 5 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -80.549372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.549372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.549372 (E_RNA) where: Base-Base interactions energy: -21.778 where: short stacking energy: -21.778 Base-Backbone interact. energy: -0.122 local terms energy: -58.648663 where: bonds (distance) C4'-P energy: -15.526 bonds (distance) P-C4' energy: -14.641 flat angles C4'-P-C4' energy: -14.304 flat angles P-C4'-P energy: -9.626 tors. eta vs tors. theta energy: -4.552 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: 194 Temperature: 0.900000 Total energy: -207.801232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.801232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.801232 (E_RNA) where: Base-Base interactions energy: -137.632 where: short stacking energy: -66.272 Base-Backbone interact. energy: -0.472 local terms energy: -69.696554 where: bonds (distance) C4'-P energy: -7.955 bonds (distance) P-C4' energy: -17.528 flat angles C4'-P-C4' energy: -14.316 flat angles P-C4'-P energy: -11.492 tors. eta vs tors. theta energy: -18.407 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: 1 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -176.087410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.087410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.087410 (E_RNA) where: Base-Base interactions energy: -107.912 where: short stacking energy: -54.029 Base-Backbone interact. energy: -0.125 local terms energy: -68.050366 where: bonds (distance) C4'-P energy: -14.379 bonds (distance) P-C4' energy: -12.179 flat angles C4'-P-C4' energy: -17.853 flat angles P-C4'-P energy: -8.603 tors. eta vs tors. theta energy: -15.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -196.120080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.120080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.120080 (E_RNA) where: Base-Base interactions energy: -121.484 where: short stacking energy: -71.432 Base-Backbone interact. energy: -0.002 local terms energy: -74.634263 where: bonds (distance) C4'-P energy: -14.231 bonds (distance) P-C4' energy: -14.405 flat angles C4'-P-C4' energy: -14.933 flat angles P-C4'-P energy: -10.538 tors. eta vs tors. theta energy: -20.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -139.433066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.433066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.433066 (E_RNA) where: Base-Base interactions energy: -84.894 where: short stacking energy: -39.228 Base-Backbone interact. energy: -0.262 local terms energy: -54.277775 where: bonds (distance) C4'-P energy: -10.791 bonds (distance) P-C4' energy: -12.697 flat angles C4'-P-C4' energy: -12.982 flat angles P-C4'-P energy: -11.591 tors. eta vs tors. theta energy: -6.218 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: 5, replica: 6 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -112.134804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.134804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.134804 (E_RNA) where: Base-Base interactions energy: -45.507 where: short stacking energy: -44.592 Base-Backbone interact. energy: 0.221 local terms energy: -66.848307 where: bonds (distance) C4'-P energy: -13.606 bonds (distance) P-C4' energy: -13.981 flat angles C4'-P-C4' energy: -17.374 flat angles P-C4'-P energy: -10.414 tors. eta vs tors. theta energy: -11.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -86.264710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.264710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.264710 (E_RNA) where: Base-Base interactions energy: -34.251 where: short stacking energy: -29.007 Base-Backbone interact. energy: -0.311 local terms energy: -51.702467 where: bonds (distance) C4'-P energy: -13.432 bonds (distance) P-C4' energy: -17.517 flat angles C4'-P-C4' energy: -9.423 flat angles P-C4'-P energy: -9.793 tors. eta vs tors. theta energy: -1.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -89.892449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.892449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.892449 (E_RNA) where: Base-Base interactions energy: -36.066 where: short stacking energy: -30.331 Base-Backbone interact. energy: -0.105 local terms energy: -53.722239 where: bonds (distance) C4'-P energy: -10.153 bonds (distance) P-C4' energy: -15.519 flat angles C4'-P-C4' energy: -9.966 flat angles P-C4'-P energy: -6.165 tors. eta vs tors. theta energy: -11.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -95.570213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.570213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.570213 (E_RNA) where: Base-Base interactions energy: -51.436 where: short stacking energy: -34.914 Base-Backbone interact. energy: -0.284 local terms energy: -43.850553 where: bonds (distance) C4'-P energy: -13.500 bonds (distance) P-C4' energy: -12.753 flat angles C4'-P-C4' energy: -9.985 flat angles P-C4'-P energy: -3.659 tors. eta vs tors. theta energy: -3.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -93.285803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.285803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.285803 (E_RNA) where: Base-Base interactions energy: -39.348 where: short stacking energy: -37.321 Base-Backbone interact. energy: -0.481 local terms energy: -53.456467 where: bonds (distance) C4'-P energy: -12.029 bonds (distance) P-C4' energy: -14.874 flat angles C4'-P-C4' energy: -9.684 flat angles P-C4'-P energy: -7.876 tors. eta vs tors. theta energy: -8.994 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: 10, replica: 5 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -94.268574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.268574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.268574 (E_RNA) where: Base-Base interactions energy: -53.050 where: short stacking energy: -38.093 Base-Backbone interact. energy: -0.048 local terms energy: -41.170704 where: bonds (distance) C4'-P energy: -10.784 bonds (distance) P-C4' energy: -8.925 flat angles C4'-P-C4' energy: -10.467 flat angles P-C4'-P energy: -7.151 tors. eta vs tors. theta energy: -3.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -203.726234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.726234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.726234 (E_RNA) where: Base-Base interactions energy: -122.364 where: short stacking energy: -76.805 Base-Backbone interact. energy: -0.612 local terms energy: -80.750287 where: bonds (distance) C4'-P energy: -14.441 bonds (distance) P-C4' energy: -17.601 flat angles C4'-P-C4' energy: -17.118 flat angles P-C4'-P energy: -10.708 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: 8 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -196.781064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.781064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.781064 (E_RNA) where: Base-Base interactions energy: -117.799 where: short stacking energy: -69.789 Base-Backbone interact. energy: -0.014 local terms energy: -78.967343 where: bonds (distance) C4'-P energy: -15.307 bonds (distance) P-C4' energy: -15.854 flat angles C4'-P-C4' energy: -14.706 flat angles P-C4'-P energy: -13.797 tors. eta vs tors. theta energy: -19.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -169.837095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.837095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.837095 (E_RNA) where: Base-Base interactions energy: -106.573 where: short stacking energy: -52.916 Base-Backbone interact. energy: -0.135 local terms energy: -63.129238 where: bonds (distance) C4'-P energy: -13.210 bonds (distance) P-C4' energy: -15.537 flat angles C4'-P-C4' energy: -14.428 flat angles P-C4'-P energy: -7.156 tors. eta vs tors. theta energy: -12.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -134.286657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.286657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.286657 (E_RNA) where: Base-Base interactions energy: -72.312 where: short stacking energy: -35.833 Base-Backbone interact. energy: -0.147 local terms energy: -61.827354 where: bonds (distance) C4'-P energy: -16.478 bonds (distance) P-C4' energy: -15.773 flat angles C4'-P-C4' energy: -9.252 flat angles P-C4'-P energy: -13.013 tors. eta vs tors. theta energy: -7.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -104.625434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.625434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.625434 (E_RNA) where: Base-Base interactions energy: -44.395 where: short stacking energy: -38.627 Base-Backbone interact. energy: -0.174 local terms energy: -60.056463 where: bonds (distance) C4'-P energy: -10.720 bonds (distance) P-C4' energy: -15.551 flat angles C4'-P-C4' energy: -15.536 flat angles P-C4'-P energy: -10.744 tors. eta vs tors. theta energy: -7.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -97.388372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.388372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.388372 (E_RNA) where: Base-Base interactions energy: -42.442 where: short stacking energy: -42.442 Base-Backbone interact. energy: -0.051 local terms energy: -54.895064 where: bonds (distance) C4'-P energy: -14.947 bonds (distance) P-C4' energy: -13.081 flat angles C4'-P-C4' energy: -12.097 flat angles P-C4'-P energy: -10.819 tors. eta vs tors. theta energy: -3.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -84.259893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.259893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.259893 (E_RNA) where: Base-Base interactions energy: -25.163 where: short stacking energy: -21.081 Base-Backbone interact. energy: -0.097 local terms energy: -58.999318 where: bonds (distance) C4'-P energy: -12.876 bonds (distance) P-C4' energy: -17.373 flat angles C4'-P-C4' energy: -17.366 flat angles P-C4'-P energy: -10.407 tors. eta vs tors. theta energy: -0.976 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: 4 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -87.278368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.278368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.278368 (E_RNA) where: Base-Base interactions energy: -39.424 where: short stacking energy: -39.347 Base-Backbone interact. energy: 0.067 local terms energy: -47.920846 where: bonds (distance) C4'-P energy: -12.057 bonds (distance) P-C4' energy: -9.117 flat angles C4'-P-C4' energy: -13.647 flat angles P-C4'-P energy: -6.831 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: 9, replica: 7 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -75.924458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.924458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.924458 (E_RNA) where: Base-Base interactions energy: -31.135 where: short stacking energy: -31.135 Base-Backbone interact. energy: -0.122 local terms energy: -44.667902 where: bonds (distance) C4'-P energy: -10.998 bonds (distance) P-C4' energy: -10.623 flat angles C4'-P-C4' energy: -11.428 flat angles P-C4'-P energy: -9.053 tors. eta vs tors. theta energy: -2.567 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: 5 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -86.386744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.386744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.386744 (E_RNA) where: Base-Base interactions energy: -37.742 where: short stacking energy: -33.506 Base-Backbone interact. energy: -0.147 local terms energy: -48.498210 where: bonds (distance) C4'-P energy: -6.479 bonds (distance) P-C4' energy: -10.874 flat angles C4'-P-C4' energy: -11.465 flat angles P-C4'-P energy: -10.728 tors. eta vs tors. theta energy: -8.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -200.915574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.915574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.915574 (E_RNA) where: Base-Base interactions energy: -120.076 where: short stacking energy: -71.125 Base-Backbone interact. energy: -0.003 local terms energy: -80.836787 where: bonds (distance) C4'-P energy: -12.678 bonds (distance) P-C4' energy: -15.967 flat angles C4'-P-C4' energy: -16.451 flat angles P-C4'-P energy: -13.772 tors. eta vs tors. theta energy: -21.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -194.022911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.022911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.022911 (E_RNA) where: Base-Base interactions energy: -121.579 where: short stacking energy: -73.413 Base-Backbone interact. energy: -0.020 local terms energy: -72.424336 where: bonds (distance) C4'-P energy: -11.979 bonds (distance) P-C4' energy: -14.238 flat angles C4'-P-C4' energy: -15.962 flat angles P-C4'-P energy: -11.760 tors. eta vs tors. theta energy: -18.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -169.033313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.033313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.033313 (E_RNA) where: Base-Base interactions energy: -99.200 where: short stacking energy: -56.163 Base-Backbone interact. energy: -0.303 local terms energy: -69.529963 where: bonds (distance) C4'-P energy: -12.100 bonds (distance) P-C4' energy: -16.752 flat angles C4'-P-C4' energy: -15.594 flat angles P-C4'-P energy: -8.917 tors. eta vs tors. theta energy: -16.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -153.328786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.328786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.328786 (E_RNA) where: Base-Base interactions energy: -87.828 where: short stacking energy: -57.531 Base-Backbone interact. energy: -0.025 local terms energy: -65.475736 where: bonds (distance) C4'-P energy: -10.948 bonds (distance) P-C4' energy: -12.479 flat angles C4'-P-C4' energy: -15.443 flat angles P-C4'-P energy: -9.231 tors. eta vs tors. theta energy: -17.375 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: 5, replica: 10 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -112.057126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.057126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.057126 (E_RNA) where: Base-Base interactions energy: -49.203 where: short stacking energy: -42.126 Base-Backbone interact. energy: -0.042 local terms energy: -62.812423 where: bonds (distance) C4'-P energy: -14.910 bonds (distance) P-C4' energy: -14.629 flat angles C4'-P-C4' energy: -11.044 flat angles P-C4'-P energy: -9.665 tors. eta vs tors. theta energy: -12.564 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: 6 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -111.340100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.340100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.340100 (E_RNA) where: Base-Base interactions energy: -51.369 where: short stacking energy: -31.921 Base-Backbone interact. energy: -0.584 local terms energy: -59.387639 where: bonds (distance) C4'-P energy: -15.349 bonds (distance) P-C4' energy: -15.777 flat angles C4'-P-C4' energy: -16.557 flat angles P-C4'-P energy: -10.041 tors. eta vs tors. theta energy: -1.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -93.585130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.585130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.585130 (E_RNA) where: Base-Base interactions energy: -39.632 where: short stacking energy: -26.962 Base-Backbone interact. energy: -0.120 local terms energy: -53.833479 where: bonds (distance) C4'-P energy: -16.243 bonds (distance) P-C4' energy: -11.130 flat angles C4'-P-C4' energy: -13.552 flat angles P-C4'-P energy: -6.045 tors. eta vs tors. theta energy: -6.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -91.051378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.051378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.051378 (E_RNA) where: Base-Base interactions energy: -36.028 where: short stacking energy: -31.285 Base-Backbone interact. energy: 0.809 local terms energy: -55.832304 where: bonds (distance) C4'-P energy: -14.037 bonds (distance) P-C4' energy: -16.876 flat angles C4'-P-C4' energy: -15.267 flat angles P-C4'-P energy: -3.050 tors. eta vs tors. theta energy: -6.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -84.607476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.607476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.607476 (E_RNA) where: Base-Base interactions energy: -28.538 where: short stacking energy: -28.369 Base-Backbone interact. energy: -0.193 local terms energy: -55.877061 where: bonds (distance) C4'-P energy: -14.322 bonds (distance) P-C4' energy: -15.537 flat angles C4'-P-C4' energy: -17.223 flat angles P-C4'-P energy: -7.339 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: 5 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -73.263604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.263604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.263604 (E_RNA) where: Base-Base interactions energy: -27.439 where: short stacking energy: -13.287 Base-Backbone interact. energy: -0.662 local terms energy: -45.162290 where: bonds (distance) C4'-P energy: -10.456 bonds (distance) P-C4' energy: -17.457 flat angles C4'-P-C4' energy: -14.115 flat angles P-C4'-P energy: -6.715 tors. eta vs tors. theta energy: 3.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -208.480980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.480980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.480980 (E_RNA) where: Base-Base interactions energy: -126.573 where: short stacking energy: -74.992 Base-Backbone interact. energy: -0.000 local terms energy: -81.907563 where: bonds (distance) C4'-P energy: -16.023 bonds (distance) P-C4' energy: -17.072 flat angles C4'-P-C4' energy: -17.035 flat angles P-C4'-P energy: -10.108 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: 2, replica: 2 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -198.511531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.511531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.511531 (E_RNA) where: Base-Base interactions energy: -123.344 where: short stacking energy: -69.792 Base-Backbone interact. energy: -0.009 local terms energy: -75.158113 where: bonds (distance) C4'-P energy: -15.038 bonds (distance) P-C4' energy: -12.572 flat angles C4'-P-C4' energy: -16.384 flat angles P-C4'-P energy: -13.227 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: 3, replica: 1 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -157.576165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.576165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.576165 (E_RNA) where: Base-Base interactions energy: -99.454 where: short stacking energy: -43.833 Base-Backbone interact. energy: -0.316 local terms energy: -57.806870 where: bonds (distance) C4'-P energy: -12.397 bonds (distance) P-C4' energy: -13.983 flat angles C4'-P-C4' energy: -15.265 flat angles P-C4'-P energy: -7.543 tors. eta vs tors. theta energy: -8.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -121.851355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.851355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.851355 (E_RNA) where: Base-Base interactions energy: -67.473 where: short stacking energy: -47.421 Base-Backbone interact. energy: -0.191 local terms energy: -54.187931 where: bonds (distance) C4'-P energy: -12.964 bonds (distance) P-C4' energy: -14.666 flat angles C4'-P-C4' energy: -8.127 flat angles P-C4'-P energy: -9.933 tors. eta vs tors. theta energy: -8.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -95.772158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.772158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.772158 (E_RNA) where: Base-Base interactions energy: -42.995 where: short stacking energy: -42.995 Base-Backbone interact. energy: -0.278 local terms energy: -52.498554 where: bonds (distance) C4'-P energy: -8.054 bonds (distance) P-C4' energy: -13.506 flat angles C4'-P-C4' energy: -14.026 flat angles P-C4'-P energy: -7.381 tors. eta vs tors. theta energy: -9.531 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: 6, replica: 6 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -104.958934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.958934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.958934 (E_RNA) where: Base-Base interactions energy: -52.260 where: short stacking energy: -24.697 Base-Backbone interact. energy: -0.847 local terms energy: -51.851987 where: bonds (distance) C4'-P energy: -12.719 bonds (distance) P-C4' energy: -12.569 flat angles C4'-P-C4' energy: -15.407 flat angles P-C4'-P energy: -9.425 tors. eta vs tors. theta energy: -1.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -97.278030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.278030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.278030 (E_RNA) where: Base-Base interactions energy: -41.494 where: short stacking energy: -35.015 Base-Backbone interact. energy: -1.236 local terms energy: -54.548482 where: bonds (distance) C4'-P energy: -7.909 bonds (distance) P-C4' energy: -17.309 flat angles C4'-P-C4' energy: -12.142 flat angles P-C4'-P energy: -9.977 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: 8, replica: 7 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -82.556409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.556409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.556409 (E_RNA) where: Base-Base interactions energy: -31.840 where: short stacking energy: -31.032 Base-Backbone interact. energy: -0.204 local terms energy: -50.512892 where: bonds (distance) C4'-P energy: -15.374 bonds (distance) P-C4' energy: -16.801 flat angles C4'-P-C4' energy: -13.738 flat angles P-C4'-P energy: -2.104 tors. eta vs tors. theta energy: -2.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -84.430644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.430644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.430644 (E_RNA) where: Base-Base interactions energy: -37.082 where: short stacking energy: -28.886 Base-Backbone interact. energy: 0.902 local terms energy: -48.250618 where: bonds (distance) C4'-P energy: -11.197 bonds (distance) P-C4' energy: -13.806 flat angles C4'-P-C4' energy: -16.899 flat angles P-C4'-P energy: -7.047 tors. eta vs tors. theta energy: 0.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -74.351559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.351559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.351559 (E_RNA) where: Base-Base interactions energy: -32.623 where: short stacking energy: -25.519 Base-Backbone interact. energy: -0.147 local terms energy: -41.580914 where: bonds (distance) C4'-P energy: -9.851 bonds (distance) P-C4' energy: -15.815 flat angles C4'-P-C4' energy: -12.046 flat angles P-C4'-P energy: -0.977 tors. eta vs tors. theta energy: -2.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -204.934113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.934113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.934113 (E_RNA) where: Base-Base interactions energy: -123.108 where: short stacking energy: -74.615 Base-Backbone interact. energy: -0.001 local terms energy: -81.825653 where: bonds (distance) C4'-P energy: -13.427 bonds (distance) P-C4' energy: -18.458 flat angles C4'-P-C4' energy: -17.761 flat angles P-C4'-P energy: -10.776 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: 2, replica: 2 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -186.660122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.660122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.660122 (E_RNA) where: Base-Base interactions energy: -111.214 where: short stacking energy: -61.367 Base-Backbone interact. energy: -0.001 local terms energy: -75.445094 where: bonds (distance) C4'-P energy: -12.623 bonds (distance) P-C4' energy: -16.700 flat angles C4'-P-C4' energy: -14.978 flat angles P-C4'-P energy: -14.234 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: 3, replica: 1 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -150.252953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.252953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.252953 (E_RNA) where: Base-Base interactions energy: -85.181 where: short stacking energy: -33.399 Base-Backbone interact. energy: -0.098 local terms energy: -64.974301 where: bonds (distance) C4'-P energy: -15.557 bonds (distance) P-C4' energy: -15.014 flat angles C4'-P-C4' energy: -17.533 flat angles P-C4'-P energy: -8.539 tors. eta vs tors. theta energy: -8.331 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: 3 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -101.135644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.135644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.135644 (E_RNA) where: Base-Base interactions energy: -41.735 where: short stacking energy: -36.052 Base-Backbone interact. energy: -0.055 local terms energy: -59.346210 where: bonds (distance) C4'-P energy: -12.704 bonds (distance) P-C4' energy: -17.093 flat angles C4'-P-C4' energy: -16.036 flat angles P-C4'-P energy: -9.138 tors. eta vs tors. theta energy: -4.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -99.822210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.822210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.822210 (E_RNA) where: Base-Base interactions energy: -41.428 where: short stacking energy: -41.428 Base-Backbone interact. energy: -0.153 local terms energy: -58.240899 where: bonds (distance) C4'-P energy: -17.212 bonds (distance) P-C4' energy: -12.994 flat angles C4'-P-C4' energy: -12.090 flat angles P-C4'-P energy: -11.157 tors. eta vs tors. theta energy: -4.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -89.717360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.717360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.717360 (E_RNA) where: Base-Base interactions energy: -38.350 where: short stacking energy: -38.168 Base-Backbone interact. energy: -0.101 local terms energy: -51.265935 where: bonds (distance) C4'-P energy: -13.918 bonds (distance) P-C4' energy: -10.293 flat angles C4'-P-C4' energy: -11.591 flat angles P-C4'-P energy: -10.672 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: 7, replica: 7 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -90.669837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.669837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.669837 (E_RNA) where: Base-Base interactions energy: -40.048 where: short stacking energy: -24.919 Base-Backbone interact. energy: -0.029 local terms energy: -50.592724 where: bonds (distance) C4'-P energy: -9.681 bonds (distance) P-C4' energy: -14.402 flat angles C4'-P-C4' energy: -14.327 flat angles P-C4'-P energy: -7.352 tors. eta vs tors. theta energy: -4.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -78.739758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.739758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.739758 (E_RNA) where: Base-Base interactions energy: -32.270 where: short stacking energy: -14.207 Base-Backbone interact. energy: -0.711 local terms energy: -45.758096 where: bonds (distance) C4'-P energy: -13.374 bonds (distance) P-C4' energy: -14.863 flat angles C4'-P-C4' energy: -12.792 flat angles P-C4'-P energy: -3.200 tors. eta vs tors. theta energy: -1.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -81.483891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.483891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.483891 (E_RNA) where: Base-Base interactions energy: -39.101 where: short stacking energy: -25.800 Base-Backbone interact. energy: -0.178 local terms energy: -42.205391 where: bonds (distance) C4'-P energy: -14.821 bonds (distance) P-C4' energy: -10.089 flat angles C4'-P-C4' energy: -9.482 flat angles P-C4'-P energy: -6.402 tors. eta vs tors. theta energy: -1.413 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: 198 Temperature: 1.350000 Total energy: -85.361603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.361603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.361603 (E_RNA) where: Base-Base interactions energy: -39.369 where: short stacking energy: -31.747 Base-Backbone interact. energy: -0.776 local terms energy: -45.216428 where: bonds (distance) C4'-P energy: -12.140 bonds (distance) P-C4' energy: -7.320 flat angles C4'-P-C4' energy: -13.614 flat angles P-C4'-P energy: -10.582 tors. eta vs tors. theta energy: -1.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -201.227023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.227023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.227023 (E_RNA) where: Base-Base interactions energy: -121.605 where: short stacking energy: -73.965 Base-Backbone interact. energy: -0.390 local terms energy: -79.232999 where: bonds (distance) C4'-P energy: -17.940 bonds (distance) P-C4' energy: -11.776 flat angles C4'-P-C4' energy: -17.138 flat angles P-C4'-P energy: -9.159 tors. eta vs tors. theta energy: -23.220 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: 2, replica: 2 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -189.635544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.635544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.635544 (E_RNA) where: Base-Base interactions energy: -119.578 where: short stacking energy: -65.147 Base-Backbone interact. energy: -0.060 local terms energy: -69.998031 where: bonds (distance) C4'-P energy: -15.163 bonds (distance) P-C4' energy: -11.956 flat angles C4'-P-C4' energy: -15.467 flat angles P-C4'-P energy: -10.327 tors. eta vs tors. theta energy: -17.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -166.010390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.010390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.010390 (E_RNA) where: Base-Base interactions energy: -103.332 where: short stacking energy: -39.490 Base-Backbone interact. energy: 0.042 local terms energy: -62.720663 where: bonds (distance) C4'-P energy: -10.766 bonds (distance) P-C4' energy: -16.497 flat angles C4'-P-C4' energy: -16.594 flat angles P-C4'-P energy: -8.286 tors. eta vs tors. theta energy: -10.578 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: -110.106205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.106205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.106205 (E_RNA) where: Base-Base interactions energy: -46.389 where: short stacking energy: -46.389 Base-Backbone interact. energy: -0.092 local terms energy: -63.625051 where: bonds (distance) C4'-P energy: -16.086 bonds (distance) P-C4' energy: -14.991 flat angles C4'-P-C4' energy: -15.134 flat angles P-C4'-P energy: -8.125 tors. eta vs tors. theta energy: -9.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -109.805004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.805004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.805004 (E_RNA) where: Base-Base interactions energy: -50.362 where: short stacking energy: -45.368 Base-Backbone interact. energy: -0.101 local terms energy: -59.341794 where: bonds (distance) C4'-P energy: -14.342 bonds (distance) P-C4' energy: -14.458 flat angles C4'-P-C4' energy: -14.914 flat angles P-C4'-P energy: -9.453 tors. eta vs tors. theta energy: -6.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -102.493907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.493907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.493907 (E_RNA) where: Base-Base interactions energy: -40.330 where: short stacking energy: -40.330 Base-Backbone interact. energy: -0.075 local terms energy: -62.088894 where: bonds (distance) C4'-P energy: -15.540 bonds (distance) P-C4' energy: -18.147 flat angles C4'-P-C4' energy: -11.843 flat angles P-C4'-P energy: -7.480 tors. eta vs tors. theta energy: -9.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -92.056497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.056497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.056497 (E_RNA) where: Base-Base interactions energy: -38.054 where: short stacking energy: -32.758 Base-Backbone interact. energy: -0.206 local terms energy: -53.796440 where: bonds (distance) C4'-P energy: -10.323 bonds (distance) P-C4' energy: -15.554 flat angles C4'-P-C4' energy: -16.542 flat angles P-C4'-P energy: -9.929 tors. eta vs tors. theta energy: -1.448 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: 9 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -85.006444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.006444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.006444 (E_RNA) where: Base-Base interactions energy: -41.488 where: short stacking energy: -35.757 Base-Backbone interact. energy: 2.185 local terms energy: -45.703567 where: bonds (distance) C4'-P energy: -15.560 bonds (distance) P-C4' energy: -6.458 flat angles C4'-P-C4' energy: -11.933 flat angles P-C4'-P energy: -8.335 tors. eta vs tors. theta energy: -3.417 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: 5 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -77.846240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.846240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.846240 (E_RNA) where: Base-Base interactions energy: -38.435 where: short stacking energy: -29.853 Base-Backbone interact. energy: -0.129 local terms energy: -39.282934 where: bonds (distance) C4'-P energy: -11.967 bonds (distance) P-C4' energy: -14.764 flat angles C4'-P-C4' energy: -7.584 flat angles P-C4'-P energy: -4.701 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: 10, replica: 4 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -79.778401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.778401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.778401 (E_RNA) where: Base-Base interactions energy: -33.134 where: short stacking energy: -21.981 Base-Backbone interact. energy: 0.672 local terms energy: -47.316750 where: bonds (distance) C4'-P energy: -14.147 bonds (distance) P-C4' energy: -14.653 flat angles C4'-P-C4' energy: -5.928 flat angles P-C4'-P energy: -9.161 tors. eta vs tors. theta energy: -3.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -202.343406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.343406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.343406 (E_RNA) where: Base-Base interactions energy: -128.386 where: short stacking energy: -66.912 Base-Backbone interact. energy: -0.052 local terms energy: -73.905812 where: bonds (distance) C4'-P energy: -14.120 bonds (distance) P-C4' energy: -17.693 flat angles C4'-P-C4' energy: -17.439 flat angles P-C4'-P energy: -8.606 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: 2, replica: 8 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -190.853540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.853540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.853540 (E_RNA) where: Base-Base interactions energy: -115.184 where: short stacking energy: -63.278 Base-Backbone interact. energy: -0.114 local terms energy: -75.555188 where: bonds (distance) C4'-P energy: -13.366 bonds (distance) P-C4' energy: -14.719 flat angles C4'-P-C4' energy: -15.764 flat angles P-C4'-P energy: -13.948 tors. eta vs tors. theta energy: -17.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -169.329044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.329044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.329044 (E_RNA) where: Base-Base interactions energy: -106.692 where: short stacking energy: -57.566 Base-Backbone interact. energy: -0.096 local terms energy: -62.540854 where: bonds (distance) C4'-P energy: -6.754 bonds (distance) P-C4' energy: -13.819 flat angles C4'-P-C4' energy: -13.365 flat angles P-C4'-P energy: -12.091 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: 4, replica: 6 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -116.224820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.224820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.224820 (E_RNA) where: Base-Base interactions energy: -54.007 where: short stacking energy: -43.404 Base-Backbone interact. energy: 0.039 local terms energy: -62.256090 where: bonds (distance) C4'-P energy: -11.838 bonds (distance) P-C4' energy: -17.548 flat angles C4'-P-C4' energy: -12.948 flat angles P-C4'-P energy: -8.008 tors. eta vs tors. theta energy: -11.914 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: 7 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -119.621627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.621627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.621627 (E_RNA) where: Base-Base interactions energy: -57.223 where: short stacking energy: -49.497 Base-Backbone interact. energy: -0.014 local terms energy: -62.384038 where: bonds (distance) C4'-P energy: -11.327 bonds (distance) P-C4' energy: -15.604 flat angles C4'-P-C4' energy: -15.419 flat angles P-C4'-P energy: -9.083 tors. eta vs tors. theta energy: -10.951 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: 3 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -92.919332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.919332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.919332 (E_RNA) where: Base-Base interactions energy: -36.325 where: short stacking energy: -32.190 Base-Backbone interact. energy: 0.203 local terms energy: -56.798224 where: bonds (distance) C4'-P energy: -13.102 bonds (distance) P-C4' energy: -15.865 flat angles C4'-P-C4' energy: -11.337 flat angles P-C4'-P energy: -9.547 tors. eta vs tors. theta energy: -6.947 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: 9 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -95.181686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.181686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.181686 (E_RNA) where: Base-Base interactions energy: -36.438 where: short stacking energy: -36.438 Base-Backbone interact. energy: -0.061 local terms energy: -58.682871 where: bonds (distance) C4'-P energy: -12.683 bonds (distance) P-C4' energy: -17.696 flat angles C4'-P-C4' energy: -12.088 flat angles P-C4'-P energy: -9.951 tors. eta vs tors. theta energy: -6.265 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: 10 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -80.068502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.068502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.068502 (E_RNA) where: Base-Base interactions energy: -30.775 where: short stacking energy: -28.533 Base-Backbone interact. energy: -0.021 local terms energy: -49.272642 where: bonds (distance) C4'-P energy: -7.800 bonds (distance) P-C4' energy: -14.872 flat angles C4'-P-C4' energy: -12.961 flat angles P-C4'-P energy: -10.894 tors. eta vs tors. theta energy: -2.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -84.499779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.499779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.499779 (E_RNA) where: Base-Base interactions energy: -42.340 where: short stacking energy: -30.449 Base-Backbone interact. energy: -0.578 local terms energy: -41.581664 where: bonds (distance) C4'-P energy: -8.572 bonds (distance) P-C4' energy: -14.691 flat angles C4'-P-C4' energy: -14.647 flat angles P-C4'-P energy: -1.478 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: 5 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -83.275805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.275805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.275805 (E_RNA) where: Base-Base interactions energy: -34.731 where: short stacking energy: -33.206 Base-Backbone interact. energy: -0.842 local terms energy: -47.702916 where: bonds (distance) C4'-P energy: -13.163 bonds (distance) P-C4' energy: -14.148 flat angles C4'-P-C4' energy: -9.137 flat angles P-C4'-P energy: -0.728 tors. eta vs tors. theta energy: -10.527 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: 2 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -203.231225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.231225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.231225 (E_RNA) where: Base-Base interactions energy: -126.013 where: short stacking energy: -61.813 Base-Backbone interact. energy: -0.419 local terms energy: -76.798773 where: bonds (distance) C4'-P energy: -15.625 bonds (distance) P-C4' energy: -17.455 flat angles C4'-P-C4' energy: -14.977 flat angles P-C4'-P energy: -12.627 tors. eta vs tors. theta energy: -16.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -196.316039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.316039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.316039 (E_RNA) where: Base-Base interactions energy: -122.180 where: short stacking energy: -74.098 Base-Backbone interact. energy: -0.072 local terms energy: -74.063618 where: bonds (distance) C4'-P energy: -14.917 bonds (distance) P-C4' energy: -13.234 flat angles C4'-P-C4' energy: -16.023 flat angles P-C4'-P energy: -7.318 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: 3, replica: 1 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -162.992041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.992041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.992041 (E_RNA) where: Base-Base interactions energy: -94.751 where: short stacking energy: -42.490 Base-Backbone interact. energy: 0.733 local terms energy: -68.974684 where: bonds (distance) C4'-P energy: -14.504 bonds (distance) P-C4' energy: -14.727 flat angles C4'-P-C4' energy: -14.027 flat angles P-C4'-P energy: -10.544 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: 4, replica: 6 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -113.477680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.477680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.477680 (E_RNA) where: Base-Base interactions energy: -48.280 where: short stacking energy: -47.204 Base-Backbone interact. energy: -0.092 local terms energy: -65.105402 where: bonds (distance) C4'-P energy: -11.661 bonds (distance) P-C4' energy: -18.672 flat angles C4'-P-C4' energy: -16.383 flat angles P-C4'-P energy: -10.008 tors. eta vs tors. theta energy: -8.381 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: 7 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -122.208805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.208805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.208805 (E_RNA) where: Base-Base interactions energy: -51.329 where: short stacking energy: -47.103 Base-Backbone interact. energy: -0.010 local terms energy: -70.870012 where: bonds (distance) C4'-P energy: -16.785 bonds (distance) P-C4' energy: -17.583 flat angles C4'-P-C4' energy: -9.212 flat angles P-C4'-P energy: -14.304 tors. eta vs tors. theta energy: -12.986 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: 201 Temperature: 1.150000 Total energy: -104.040414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.040414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.040414 (E_RNA) where: Base-Base interactions energy: -49.254 where: short stacking energy: -31.169 Base-Backbone interact. energy: -0.359 local terms energy: -54.427247 where: bonds (distance) C4'-P energy: -15.738 bonds (distance) P-C4' energy: -8.412 flat angles C4'-P-C4' energy: -14.502 flat angles P-C4'-P energy: -11.013 tors. eta vs tors. theta energy: -4.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -82.108340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.108340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.108340 (E_RNA) where: Base-Base interactions energy: -33.229 where: short stacking energy: -29.091 Base-Backbone interact. energy: -0.263 local terms energy: -48.616589 where: bonds (distance) C4'-P energy: -10.958 bonds (distance) P-C4' energy: -16.728 flat angles C4'-P-C4' energy: -13.128 flat angles P-C4'-P energy: -7.919 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: 8, replica: 10 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -95.242188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.242188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.242188 (E_RNA) where: Base-Base interactions energy: -42.614 where: short stacking energy: -28.341 Base-Backbone interact. energy: -0.005 local terms energy: -52.622845 where: bonds (distance) C4'-P energy: -15.249 bonds (distance) P-C4' energy: -14.321 flat angles C4'-P-C4' energy: -11.789 flat angles P-C4'-P energy: -5.108 tors. eta vs tors. theta energy: -6.157 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: 9, replica: 4 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -86.599868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.599868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.599868 (E_RNA) where: Base-Base interactions energy: -40.502 where: short stacking energy: -29.242 Base-Backbone interact. energy: -0.161 local terms energy: -45.936979 where: bonds (distance) C4'-P energy: -11.477 bonds (distance) P-C4' energy: -15.839 flat angles C4'-P-C4' energy: -13.151 flat angles P-C4'-P energy: -6.440 tors. eta vs tors. theta energy: 0.971 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: 201 Temperature: 1.350000 Total energy: -89.594384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.594384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.594384 (E_RNA) where: Base-Base interactions energy: -40.651 where: short stacking energy: -34.708 Base-Backbone interact. energy: -0.147 local terms energy: -48.796014 where: bonds (distance) C4'-P energy: -12.255 bonds (distance) P-C4' energy: -12.181 flat angles C4'-P-C4' energy: -13.137 flat angles P-C4'-P energy: -5.232 tors. eta vs tors. theta energy: -5.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -201.394851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.394851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.394851 (E_RNA) where: Base-Base interactions energy: -125.285 where: short stacking energy: -76.214 Base-Backbone interact. energy: -0.030 local terms energy: -76.079520 where: bonds (distance) C4'-P energy: -12.475 bonds (distance) P-C4' energy: -13.549 flat angles C4'-P-C4' energy: -15.701 flat angles P-C4'-P energy: -11.560 tors. eta vs tors. theta energy: -22.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -175.367145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.367145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.367145 (E_RNA) where: Base-Base interactions energy: -99.868 where: short stacking energy: -51.606 Base-Backbone interact. energy: -0.359 local terms energy: -75.140384 where: bonds (distance) C4'-P energy: -14.745 bonds (distance) P-C4' energy: -15.565 flat angles C4'-P-C4' energy: -13.702 flat angles P-C4'-P energy: -13.114 tors. eta vs tors. theta energy: -18.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -158.441083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.441083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.441083 (E_RNA) where: Base-Base interactions energy: -98.207 where: short stacking energy: -33.900 Base-Backbone interact. energy: -0.028 local terms energy: -60.205341 where: bonds (distance) C4'-P energy: -15.291 bonds (distance) P-C4' energy: -16.890 flat angles C4'-P-C4' energy: -14.817 flat angles P-C4'-P energy: -7.194 tors. eta vs tors. theta energy: -6.014 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: 4, replica: 6 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -106.181467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.181467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.181467 (E_RNA) where: Base-Base interactions energy: -53.065 where: short stacking energy: -41.061 Base-Backbone interact. energy: -0.180 local terms energy: -52.936556 where: bonds (distance) C4'-P energy: -11.123 bonds (distance) P-C4' energy: -15.314 flat angles C4'-P-C4' energy: -12.621 flat angles P-C4'-P energy: -9.478 tors. eta vs tors. theta energy: -4.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -96.384185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.384185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.384185 (E_RNA) where: Base-Base interactions energy: -42.419 where: short stacking energy: -37.509 Base-Backbone interact. energy: -0.337 local terms energy: -53.628285 where: bonds (distance) C4'-P energy: -10.952 bonds (distance) P-C4' energy: -12.825 flat angles C4'-P-C4' energy: -10.603 flat angles P-C4'-P energy: -9.824 tors. eta vs tors. theta energy: -9.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -93.817440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.817440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.817440 (E_RNA) where: Base-Base interactions energy: -43.756 where: short stacking energy: -24.924 Base-Backbone interact. energy: -0.469 local terms energy: -49.592444 where: bonds (distance) C4'-P energy: -10.918 bonds (distance) P-C4' energy: -16.107 flat angles C4'-P-C4' energy: -15.274 flat angles P-C4'-P energy: -7.941 tors. eta vs tors. theta energy: 0.649 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: 10 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -93.266811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.266811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.266811 (E_RNA) where: Base-Base interactions energy: -43.737 where: short stacking energy: -29.448 Base-Backbone interact. energy: -0.270 local terms energy: -49.260112 where: bonds (distance) C4'-P energy: -13.518 bonds (distance) P-C4' energy: -13.400 flat angles C4'-P-C4' energy: -12.443 flat angles P-C4'-P energy: -5.624 tors. eta vs tors. theta energy: -4.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -91.222648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.222648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.222648 (E_RNA) where: Base-Base interactions energy: -38.599 where: short stacking energy: -34.533 Base-Backbone interact. energy: -0.014 local terms energy: -52.609187 where: bonds (distance) C4'-P energy: -12.534 bonds (distance) P-C4' energy: -13.053 flat angles C4'-P-C4' energy: -17.930 flat angles P-C4'-P energy: -7.074 tors. eta vs tors. theta energy: -2.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -87.467612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.467612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.467612 (E_RNA) where: Base-Base interactions energy: -42.453 where: short stacking energy: -41.889 Base-Backbone interact. energy: 0.280 local terms energy: -45.294423 where: bonds (distance) C4'-P energy: -10.080 bonds (distance) P-C4' energy: -12.119 flat angles C4'-P-C4' energy: -9.645 flat angles P-C4'-P energy: -5.693 tors. eta vs tors. theta energy: -7.757 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: 4 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -68.777293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -68.777293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -68.777293 (E_RNA) where: Base-Base interactions energy: -22.966 where: short stacking energy: -19.793 Base-Backbone interact. energy: -0.107 local terms energy: -45.703695 where: bonds (distance) C4'-P energy: -11.566 bonds (distance) P-C4' energy: -17.277 flat angles C4'-P-C4' energy: -8.779 flat angles P-C4'-P energy: -9.376 tors. eta vs tors. theta energy: 1.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -191.654964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.654964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.654964 (E_RNA) where: Base-Base interactions energy: -116.497 where: short stacking energy: -57.771 Base-Backbone interact. energy: -0.019 local terms energy: -75.138978 where: bonds (distance) C4'-P energy: -12.169 bonds (distance) P-C4' energy: -14.833 flat angles C4'-P-C4' energy: -15.974 flat angles P-C4'-P energy: -15.142 tors. eta vs tors. theta energy: -17.021 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: 8 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -200.347385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.347385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.347385 (E_RNA) where: Base-Base interactions energy: -126.715 where: short stacking energy: -65.855 Base-Backbone interact. energy: -0.746 local terms energy: -72.886324 where: bonds (distance) C4'-P energy: -13.685 bonds (distance) P-C4' energy: -13.976 flat angles C4'-P-C4' energy: -18.396 flat angles P-C4'-P energy: -11.213 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: 3, replica: 1 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -158.505877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.505877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.505877 (E_RNA) where: Base-Base interactions energy: -105.378 where: short stacking energy: -40.707 Base-Backbone interact. energy: -0.279 local terms energy: -52.848545 where: bonds (distance) C4'-P energy: -12.016 bonds (distance) P-C4' energy: -15.134 flat angles C4'-P-C4' energy: -15.326 flat angles P-C4'-P energy: -5.628 tors. eta vs tors. theta energy: -4.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -116.716735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.716735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.716735 (E_RNA) where: Base-Base interactions energy: -56.185 where: short stacking energy: -49.240 Base-Backbone interact. energy: -0.101 local terms energy: -60.430743 where: bonds (distance) C4'-P energy: -14.352 bonds (distance) P-C4' energy: -14.673 flat angles C4'-P-C4' energy: -12.948 flat angles P-C4'-P energy: -8.797 tors. eta vs tors. theta energy: -9.661 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: 6 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -96.260579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.260579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.260579 (E_RNA) where: Base-Base interactions energy: -45.824 where: short stacking energy: -33.994 Base-Backbone interact. energy: 0.201 local terms energy: -50.637084 where: bonds (distance) C4'-P energy: -14.017 bonds (distance) P-C4' energy: -13.470 flat angles C4'-P-C4' energy: -14.211 flat angles P-C4'-P energy: -4.119 tors. eta vs tors. theta energy: -4.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -106.251443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.251443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.251443 (E_RNA) where: Base-Base interactions energy: -45.310 where: short stacking energy: -33.843 Base-Backbone interact. energy: 0.497 local terms energy: -61.439149 where: bonds (distance) C4'-P energy: -15.961 bonds (distance) P-C4' energy: -17.083 flat angles C4'-P-C4' energy: -16.115 flat angles P-C4'-P energy: -5.958 tors. eta vs tors. theta energy: -6.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -80.152783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.152783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.152783 (E_RNA) where: Base-Base interactions energy: -28.341 where: short stacking energy: -27.822 Base-Backbone interact. energy: -0.751 local terms energy: -51.060995 where: bonds (distance) C4'-P energy: -10.639 bonds (distance) P-C4' energy: -16.417 flat angles C4'-P-C4' energy: -15.618 flat angles P-C4'-P energy: -4.149 tors. eta vs tors. theta energy: -4.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -92.385282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.385282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.385282 (E_RNA) where: Base-Base interactions energy: -46.151 where: short stacking energy: -26.831 Base-Backbone interact. energy: -1.311 local terms energy: -44.923344 where: bonds (distance) C4'-P energy: -12.213 bonds (distance) P-C4' energy: -15.222 flat angles C4'-P-C4' energy: -8.670 flat angles P-C4'-P energy: -5.620 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: 9, replica: 5 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -78.152502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.152502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.152502 (E_RNA) where: Base-Base interactions energy: -36.985 where: short stacking energy: -26.108 Base-Backbone interact. energy: -0.296 local terms energy: -40.871310 where: bonds (distance) C4'-P energy: -14.624 bonds (distance) P-C4' energy: -8.077 flat angles C4'-P-C4' energy: -8.930 flat angles P-C4'-P energy: -9.106 tors. eta vs tors. theta energy: -0.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -85.614360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.614360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.614360 (E_RNA) where: Base-Base interactions energy: -30.690 where: short stacking energy: -30.690 Base-Backbone interact. energy: -0.178 local terms energy: -54.746196 where: bonds (distance) C4'-P energy: -10.828 bonds (distance) P-C4' energy: -17.270 flat angles C4'-P-C4' energy: -13.025 flat angles P-C4'-P energy: -11.690 tors. eta vs tors. theta energy: -1.933 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: 1, replica: 8 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -204.105439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.105439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.105439 (E_RNA) where: Base-Base interactions energy: -130.821 where: short stacking energy: -62.371 Base-Backbone interact. energy: -0.117 local terms energy: -73.166786 where: bonds (distance) C4'-P energy: -14.332 bonds (distance) P-C4' energy: -15.703 flat angles C4'-P-C4' energy: -14.889 flat angles P-C4'-P energy: -11.553 tors. eta vs tors. theta energy: -16.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -195.056838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.056838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.056838 (E_RNA) where: Base-Base interactions energy: -117.074 where: short stacking energy: -67.128 Base-Backbone interact. energy: -0.744 local terms energy: -77.238930 where: bonds (distance) C4'-P energy: -15.704 bonds (distance) P-C4' energy: -15.371 flat angles C4'-P-C4' energy: -15.137 flat angles P-C4'-P energy: -10.703 tors. eta vs tors. theta energy: -20.323 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: 204 Temperature: 1.000000 Total energy: -155.718698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.718698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.718698 (E_RNA) where: Base-Base interactions energy: -92.021 where: short stacking energy: -34.764 Base-Backbone interact. energy: -0.955 local terms energy: -62.743300 where: bonds (distance) C4'-P energy: -18.089 bonds (distance) P-C4' energy: -16.738 flat angles C4'-P-C4' energy: -11.719 flat angles P-C4'-P energy: -6.124 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: 4, replica: 9 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -102.783646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.783646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.783646 (E_RNA) where: Base-Base interactions energy: -50.075 where: short stacking energy: -41.288 Base-Backbone interact. energy: -0.170 local terms energy: -52.538199 where: bonds (distance) C4'-P energy: -13.030 bonds (distance) P-C4' energy: -14.246 flat angles C4'-P-C4' energy: -12.416 flat angles P-C4'-P energy: -7.771 tors. eta vs tors. theta energy: -5.076 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: 5, replica: 10 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -113.260340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.260340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.260340 (E_RNA) where: Base-Base interactions energy: -45.485 where: short stacking energy: -45.485 Base-Backbone interact. energy: -0.363 local terms energy: -67.411819 where: bonds (distance) C4'-P energy: -14.003 bonds (distance) P-C4' energy: -14.520 flat angles C4'-P-C4' energy: -15.507 flat angles P-C4'-P energy: -9.190 tors. eta vs tors. theta energy: -14.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -101.472406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.472406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.472406 (E_RNA) where: Base-Base interactions energy: -42.235 where: short stacking energy: -37.460 Base-Backbone interact. energy: -0.031 local terms energy: -59.205930 where: bonds (distance) C4'-P energy: -14.463 bonds (distance) P-C4' energy: -13.122 flat angles C4'-P-C4' energy: -16.081 flat angles P-C4'-P energy: -7.815 tors. eta vs tors. theta energy: -7.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -103.625641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.625641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.625641 (E_RNA) where: Base-Base interactions energy: -43.144 where: short stacking energy: -43.144 Base-Backbone interact. energy: -0.171 local terms energy: -60.310499 where: bonds (distance) C4'-P energy: -11.564 bonds (distance) P-C4' energy: -15.565 flat angles C4'-P-C4' energy: -15.861 flat angles P-C4'-P energy: -8.889 tors. eta vs tors. theta energy: -8.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -79.376343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.376343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.376343 (E_RNA) where: Base-Base interactions energy: -30.835 where: short stacking energy: -23.381 Base-Backbone interact. energy: -0.377 local terms energy: -48.163995 where: bonds (distance) C4'-P energy: -12.169 bonds (distance) P-C4' energy: -14.440 flat angles C4'-P-C4' energy: -14.413 flat angles P-C4'-P energy: -11.060 tors. eta vs tors. theta energy: 3.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -86.856588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.856588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.856588 (E_RNA) where: Base-Base interactions energy: -34.803 where: short stacking energy: -35.794 Base-Backbone interact. energy: -0.106 local terms energy: -51.947033 where: bonds (distance) C4'-P energy: -13.731 bonds (distance) P-C4' energy: -17.016 flat angles C4'-P-C4' energy: -10.356 flat angles P-C4'-P energy: -6.792 tors. eta vs tors. theta energy: -4.053 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: 5 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -76.471148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.471148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.471148 (E_RNA) where: Base-Base interactions energy: -27.839 where: short stacking energy: -27.839 Base-Backbone interact. energy: -0.026 local terms energy: -48.605460 where: bonds (distance) C4'-P energy: -16.591 bonds (distance) P-C4' energy: -9.595 flat angles C4'-P-C4' energy: -13.147 flat angles P-C4'-P energy: -6.024 tors. eta vs tors. theta energy: -3.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -193.788847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.788847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.788847 (E_RNA) where: Base-Base interactions energy: -116.153 where: short stacking energy: -69.060 Base-Backbone interact. energy: -0.005 local terms energy: -77.631179 where: bonds (distance) C4'-P energy: -12.316 bonds (distance) P-C4' energy: -15.284 flat angles C4'-P-C4' energy: -17.802 flat angles P-C4'-P energy: -11.785 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: 2, replica: 2 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -197.096396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.096396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.096396 (E_RNA) where: Base-Base interactions energy: -121.225 where: short stacking energy: -66.706 Base-Backbone interact. energy: -0.025 local terms energy: -75.846371 where: bonds (distance) C4'-P energy: -17.025 bonds (distance) P-C4' energy: -12.633 flat angles C4'-P-C4' energy: -16.422 flat angles P-C4'-P energy: -10.414 tors. eta vs tors. theta energy: -19.353 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: 1 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -161.327435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.327435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.327435 (E_RNA) where: Base-Base interactions energy: -105.377 where: short stacking energy: -42.877 Base-Backbone interact. energy: -0.218 local terms energy: -55.733188 where: bonds (distance) C4'-P energy: -11.962 bonds (distance) P-C4' energy: -11.149 flat angles C4'-P-C4' energy: -12.252 flat angles P-C4'-P energy: -10.198 tors. eta vs tors. theta energy: -10.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -108.960133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.960133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.960133 (E_RNA) where: Base-Base interactions energy: -52.851 where: short stacking energy: -29.874 Base-Backbone interact. energy: -0.182 local terms energy: -55.927069 where: bonds (distance) C4'-P energy: -13.175 bonds (distance) P-C4' energy: -15.777 flat angles C4'-P-C4' energy: -11.888 flat angles P-C4'-P energy: -11.202 tors. eta vs tors. theta energy: -3.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -104.525882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.525882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.525882 (E_RNA) where: Base-Base interactions energy: -44.537 where: short stacking energy: -34.704 Base-Backbone interact. energy: -0.142 local terms energy: -59.847147 where: bonds (distance) C4'-P energy: -14.217 bonds (distance) P-C4' energy: -14.303 flat angles C4'-P-C4' energy: -14.311 flat angles P-C4'-P energy: -11.283 tors. eta vs tors. theta energy: -5.733 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: 6, replica: 3 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -94.539107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.539107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.539107 (E_RNA) where: Base-Base interactions energy: -39.437 where: short stacking energy: -37.775 Base-Backbone interact. energy: -0.089 local terms energy: -55.013086 where: bonds (distance) C4'-P energy: -14.148 bonds (distance) P-C4' energy: -14.373 flat angles C4'-P-C4' energy: -16.378 flat angles P-C4'-P energy: -4.877 tors. eta vs tors. theta energy: -5.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -87.792202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.792202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.792202 (E_RNA) where: Base-Base interactions energy: -40.898 where: short stacking energy: -25.058 Base-Backbone interact. energy: -0.854 local terms energy: -46.040280 where: bonds (distance) C4'-P energy: -12.578 bonds (distance) P-C4' energy: -15.212 flat angles C4'-P-C4' energy: -12.174 flat angles P-C4'-P energy: -7.046 tors. eta vs tors. theta energy: 0.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -90.759041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.759041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.759041 (E_RNA) where: Base-Base interactions energy: -36.847 where: short stacking energy: -36.847 Base-Backbone interact. energy: 0.174 local terms energy: -54.085536 where: bonds (distance) C4'-P energy: -14.575 bonds (distance) P-C4' energy: -17.742 flat angles C4'-P-C4' energy: -8.467 flat angles P-C4'-P energy: -8.802 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: 9, replica: 7 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -77.840215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.840215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.840215 (E_RNA) where: Base-Base interactions energy: -31.797 where: short stacking energy: -31.142 Base-Backbone interact. energy: -0.228 local terms energy: -45.815411 where: bonds (distance) C4'-P energy: -8.845 bonds (distance) P-C4' energy: -13.640 flat angles C4'-P-C4' energy: -12.106 flat angles P-C4'-P energy: -6.944 tors. eta vs tors. theta energy: -4.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -68.739283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -68.739283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -68.739283 (E_RNA) where: Base-Base interactions energy: -25.961 where: short stacking energy: -25.961 Base-Backbone interact. energy: -0.188 local terms energy: -42.589738 where: bonds (distance) C4'-P energy: -15.485 bonds (distance) P-C4' energy: -10.609 flat angles C4'-P-C4' energy: -6.913 flat angles P-C4'-P energy: -4.851 tors. eta vs tors. theta energy: -4.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -192.310904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.310904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.310904 (E_RNA) where: Base-Base interactions energy: -116.188 where: short stacking energy: -69.510 Base-Backbone interact. energy: -0.006 local terms energy: -76.116890 where: bonds (distance) C4'-P energy: -11.607 bonds (distance) P-C4' energy: -18.468 flat angles C4'-P-C4' energy: -15.993 flat angles P-C4'-P energy: -11.146 tors. eta vs tors. theta energy: -18.903 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: 8 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -190.182993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.182993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.182993 (E_RNA) where: Base-Base interactions energy: -117.337 where: short stacking energy: -71.758 Base-Backbone interact. energy: -0.043 local terms energy: -72.802871 where: bonds (distance) C4'-P energy: -10.969 bonds (distance) P-C4' energy: -17.154 flat angles C4'-P-C4' energy: -15.374 flat angles P-C4'-P energy: -9.889 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: 3, replica: 1 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -166.285002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.285002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.285002 (E_RNA) where: Base-Base interactions energy: -105.302 where: short stacking energy: -53.835 Base-Backbone interact. energy: -0.061 local terms energy: -60.922149 where: bonds (distance) C4'-P energy: -12.030 bonds (distance) P-C4' energy: -15.010 flat angles C4'-P-C4' energy: -13.163 flat angles P-C4'-P energy: -7.773 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: 4, replica: 10 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -113.640663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.640663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.640663 (E_RNA) where: Base-Base interactions energy: -49.669 where: short stacking energy: -49.691 Base-Backbone interact. energy: -0.213 local terms energy: -63.758332 where: bonds (distance) C4'-P energy: -13.863 bonds (distance) P-C4' energy: -14.988 flat angles C4'-P-C4' energy: -14.970 flat angles P-C4'-P energy: -9.693 tors. eta vs tors. theta energy: -10.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -99.729504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.729504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.729504 (E_RNA) where: Base-Base interactions energy: -37.703 where: short stacking energy: -32.803 Base-Backbone interact. energy: -0.175 local terms energy: -61.851453 where: bonds (distance) C4'-P energy: -15.622 bonds (distance) P-C4' energy: -13.872 flat angles C4'-P-C4' energy: -14.761 flat angles P-C4'-P energy: -10.043 tors. eta vs tors. theta energy: -7.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -95.442124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.442124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.442124 (E_RNA) where: Base-Base interactions energy: -42.987 where: short stacking energy: -41.223 Base-Backbone interact. energy: -0.454 local terms energy: -52.000933 where: bonds (distance) C4'-P energy: -11.259 bonds (distance) P-C4' energy: -15.878 flat angles C4'-P-C4' energy: -11.287 flat angles P-C4'-P energy: -6.552 tors. eta vs tors. theta energy: -7.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -106.051418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.051418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.051418 (E_RNA) where: Base-Base interactions energy: -47.879 where: short stacking energy: -45.233 Base-Backbone interact. energy: -0.685 local terms energy: -57.487907 where: bonds (distance) C4'-P energy: -12.215 bonds (distance) P-C4' energy: -16.783 flat angles C4'-P-C4' energy: -5.672 flat angles P-C4'-P energy: -10.172 tors. eta vs tors. theta energy: -12.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -87.981005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.981005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.981005 (E_RNA) where: Base-Base interactions energy: -44.891 where: short stacking energy: -27.999 Base-Backbone interact. energy: -0.007 local terms energy: -43.083236 where: bonds (distance) C4'-P energy: -11.823 bonds (distance) P-C4' energy: -13.644 flat angles C4'-P-C4' energy: -9.832 flat angles P-C4'-P energy: -2.822 tors. eta vs tors. theta energy: -4.962 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: 5 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -83.926268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.926268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.926268 (E_RNA) where: Base-Base interactions energy: -32.684 where: short stacking energy: -21.469 Base-Backbone interact. energy: -0.678 local terms energy: -50.564312 where: bonds (distance) C4'-P energy: -16.493 bonds (distance) P-C4' energy: -15.135 flat angles C4'-P-C4' energy: -11.636 flat angles P-C4'-P energy: -5.540 tors. eta vs tors. theta energy: -1.760 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: 206 Temperature: 1.350000 Total energy: -68.833062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -68.833062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -68.833062 (E_RNA) where: Base-Base interactions energy: -22.768 where: short stacking energy: -19.908 Base-Backbone interact. energy: -0.183 local terms energy: -45.882322 where: bonds (distance) C4'-P energy: -11.207 bonds (distance) P-C4' energy: -13.789 flat angles C4'-P-C4' energy: -10.421 flat angles P-C4'-P energy: -8.892 tors. eta vs tors. theta energy: -1.573 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: 2 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -201.018194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.018194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.018194 (E_RNA) where: Base-Base interactions energy: -120.820 where: short stacking energy: -71.312 Base-Backbone interact. energy: -0.002 local terms energy: -80.196370 where: bonds (distance) C4'-P energy: -13.510 bonds (distance) P-C4' energy: -15.998 flat angles C4'-P-C4' energy: -18.197 flat angles P-C4'-P energy: -12.439 tors. eta vs tors. theta energy: -20.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -187.370765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.370765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.370765 (E_RNA) where: Base-Base interactions energy: -112.317 where: short stacking energy: -67.438 Base-Backbone interact. energy: -0.000 local terms energy: -75.053491 where: bonds (distance) C4'-P energy: -12.791 bonds (distance) P-C4' energy: -14.568 flat angles C4'-P-C4' energy: -14.593 flat angles P-C4'-P energy: -14.218 tors. eta vs tors. theta energy: -18.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -160.856445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.856445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.856445 (E_RNA) where: Base-Base interactions energy: -99.158 where: short stacking energy: -51.777 Base-Backbone interact. energy: -0.107 local terms energy: -61.591550 where: bonds (distance) C4'-P energy: -13.829 bonds (distance) P-C4' energy: -14.868 flat angles C4'-P-C4' energy: -14.610 flat angles P-C4'-P energy: -2.965 tors. eta vs tors. theta energy: -15.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -92.497871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.497871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.497871 (E_RNA) where: Base-Base interactions energy: -38.964 where: short stacking energy: -36.542 Base-Backbone interact. energy: 1.284 local terms energy: -54.818199 where: bonds (distance) C4'-P energy: -11.576 bonds (distance) P-C4' energy: -15.995 flat angles C4'-P-C4' energy: -11.068 flat angles P-C4'-P energy: -6.123 tors. eta vs tors. theta energy: -10.056 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: 10 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -98.288321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.288321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.288321 (E_RNA) where: Base-Base interactions energy: -36.699 where: short stacking energy: -33.077 Base-Backbone interact. energy: 2.072 local terms energy: -63.661143 where: bonds (distance) C4'-P energy: -17.178 bonds (distance) P-C4' energy: -14.014 flat angles C4'-P-C4' energy: -16.043 flat angles P-C4'-P energy: -10.921 tors. eta vs tors. theta energy: -5.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -97.982035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.982035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.982035 (E_RNA) where: Base-Base interactions energy: -43.944 where: short stacking energy: -42.554 Base-Backbone interact. energy: -0.037 local terms energy: -54.001332 where: bonds (distance) C4'-P energy: -12.898 bonds (distance) P-C4' energy: -15.323 flat angles C4'-P-C4' energy: -15.511 flat angles P-C4'-P energy: -5.196 tors. eta vs tors. theta energy: -5.074 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: 207 Temperature: 1.200000 Total energy: -80.942724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.942724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.942724 (E_RNA) where: Base-Base interactions energy: -33.048 where: short stacking energy: -29.543 Base-Backbone interact. energy: -0.146 local terms energy: -47.747973 where: bonds (distance) C4'-P energy: -11.818 bonds (distance) P-C4' energy: -11.755 flat angles C4'-P-C4' energy: -13.367 flat angles P-C4'-P energy: -4.880 tors. eta vs tors. theta energy: -5.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -91.478068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.478068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.478068 (E_RNA) where: Base-Base interactions energy: -35.426 where: short stacking energy: -35.426 Base-Backbone interact. energy: -0.110 local terms energy: -55.941729 where: bonds (distance) C4'-P energy: -11.044 bonds (distance) P-C4' energy: -15.973 flat angles C4'-P-C4' energy: -13.480 flat angles P-C4'-P energy: -6.845 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: 9, replica: 6 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -78.280743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.280743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.280743 (E_RNA) where: Base-Base interactions energy: -22.956 where: short stacking energy: -20.278 Base-Backbone interact. energy: -0.102 local terms energy: -55.222640 where: bonds (distance) C4'-P energy: -11.156 bonds (distance) P-C4' energy: -14.319 flat angles C4'-P-C4' energy: -15.914 flat angles P-C4'-P energy: -11.524 tors. eta vs tors. theta energy: -2.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -67.786138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -67.786138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -67.786138 (E_RNA) where: Base-Base interactions energy: -23.813 where: short stacking energy: -18.701 Base-Backbone interact. energy: 1.851 local terms energy: -45.824399 where: bonds (distance) C4'-P energy: -14.000 bonds (distance) P-C4' energy: -13.691 flat angles C4'-P-C4' energy: -10.922 flat angles P-C4'-P energy: -10.197 tors. eta vs tors. theta energy: 2.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -201.912358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.912358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.912358 (E_RNA) where: Base-Base interactions energy: -119.169 where: short stacking energy: -70.231 Base-Backbone interact. energy: -0.023 local terms energy: -82.720819 where: bonds (distance) C4'-P energy: -17.174 bonds (distance) P-C4' energy: -15.356 flat angles C4'-P-C4' energy: -16.851 flat angles P-C4'-P energy: -11.437 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: 2, replica: 8 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -190.623615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.623615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.623615 (E_RNA) where: Base-Base interactions energy: -114.288 where: short stacking energy: -70.925 Base-Backbone interact. energy: -0.001 local terms energy: -76.334041 where: bonds (distance) C4'-P energy: -14.218 bonds (distance) P-C4' energy: -14.088 flat angles C4'-P-C4' energy: -17.653 flat angles P-C4'-P energy: -9.802 tors. eta vs tors. theta energy: -20.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -178.623318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.623318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.623318 (E_RNA) where: Base-Base interactions energy: -114.511 where: short stacking energy: -55.280 Base-Backbone interact. energy: -0.389 local terms energy: -63.723057 where: bonds (distance) C4'-P energy: -11.635 bonds (distance) P-C4' energy: -14.969 flat angles C4'-P-C4' energy: -14.684 flat angles P-C4'-P energy: -8.517 tors. eta vs tors. theta energy: -13.918 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: 3 ===================================== Write number: 208 Temperature: 1.050000 Total energy: -138.510280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.510280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.510280 (E_RNA) where: Base-Base interactions energy: -70.743 where: short stacking energy: -57.494 Base-Backbone interact. energy: -0.011 local terms energy: -67.755735 where: bonds (distance) C4'-P energy: -12.786 bonds (distance) P-C4' energy: -11.407 flat angles C4'-P-C4' energy: -15.831 flat angles P-C4'-P energy: -9.710 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: 5, replica: 4 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -108.933104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.933104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.933104 (E_RNA) where: Base-Base interactions energy: -51.359 where: short stacking energy: -48.116 Base-Backbone interact. energy: 0.586 local terms energy: -58.159665 where: bonds (distance) C4'-P energy: -10.816 bonds (distance) P-C4' energy: -16.973 flat angles C4'-P-C4' energy: -11.985 flat angles P-C4'-P energy: -7.495 tors. eta vs tors. theta energy: -10.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -94.621971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.621971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.621971 (E_RNA) where: Base-Base interactions energy: -50.246 where: short stacking energy: -47.737 Base-Backbone interact. energy: -0.185 local terms energy: -44.191175 where: bonds (distance) C4'-P energy: -5.757 bonds (distance) P-C4' energy: -12.956 flat angles C4'-P-C4' energy: -9.729 flat angles P-C4'-P energy: -7.169 tors. eta vs tors. theta energy: -8.580 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: 5 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -114.631790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.631790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.631790 (E_RNA) where: Base-Base interactions energy: -54.737 where: short stacking energy: -42.394 Base-Backbone interact. energy: -1.163 local terms energy: -58.731392 where: bonds (distance) C4'-P energy: -10.707 bonds (distance) P-C4' energy: -17.230 flat angles C4'-P-C4' energy: -13.482 flat angles P-C4'-P energy: -8.508 tors. eta vs tors. theta energy: -8.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -82.692373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.692373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.692373 (E_RNA) where: Base-Base interactions energy: -32.429 where: short stacking energy: -32.429 Base-Backbone interact. energy: -0.082 local terms energy: -50.181545 where: bonds (distance) C4'-P energy: -12.360 bonds (distance) P-C4' energy: -17.893 flat angles C4'-P-C4' energy: -9.740 flat angles P-C4'-P energy: -7.386 tors. eta vs tors. theta energy: -2.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -70.054512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -70.054512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -70.054512 (E_RNA) where: Base-Base interactions energy: -31.246 where: short stacking energy: -25.732 Base-Backbone interact. energy: -0.234 local terms energy: -38.575007 where: bonds (distance) C4'-P energy: -10.882 bonds (distance) P-C4' energy: -13.712 flat angles C4'-P-C4' energy: -8.471 flat angles P-C4'-P energy: -5.374 tors. eta vs tors. theta energy: -0.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -77.916033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.916033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.916033 (E_RNA) where: Base-Base interactions energy: -33.270 where: short stacking energy: -33.270 Base-Backbone interact. energy: -0.104 local terms energy: -44.541973 where: bonds (distance) C4'-P energy: -9.595 bonds (distance) P-C4' energy: -8.418 flat angles C4'-P-C4' energy: -13.167 flat angles P-C4'-P energy: -7.159 tors. eta vs tors. theta energy: -6.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -206.813601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.813601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.813601 (E_RNA) where: Base-Base interactions energy: -124.765 where: short stacking energy: -77.020 Base-Backbone interact. energy: -0.648 local terms energy: -81.400901 where: bonds (distance) C4'-P energy: -15.113 bonds (distance) P-C4' energy: -17.647 flat angles C4'-P-C4' energy: -17.126 flat angles P-C4'-P energy: -8.737 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: 8 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -200.132200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.132200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.132200 (E_RNA) where: Base-Base interactions energy: -122.923 where: short stacking energy: -73.287 Base-Backbone interact. energy: 0.837 local terms energy: -78.046224 where: bonds (distance) C4'-P energy: -13.576 bonds (distance) P-C4' energy: -16.075 flat angles C4'-P-C4' energy: -16.574 flat angles P-C4'-P energy: -12.588 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: 3, replica: 1 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -181.780215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.780215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.780215 (E_RNA) where: Base-Base interactions energy: -106.636 where: short stacking energy: -56.073 Base-Backbone interact. energy: -0.341 local terms energy: -74.803772 where: bonds (distance) C4'-P energy: -18.011 bonds (distance) P-C4' energy: -15.910 flat angles C4'-P-C4' energy: -14.411 flat angles P-C4'-P energy: -6.389 tors. eta vs tors. theta energy: -20.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -115.474060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.474060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.474060 (E_RNA) where: Base-Base interactions energy: -46.103 where: short stacking energy: -46.103 Base-Backbone interact. energy: -0.000 local terms energy: -69.371008 where: bonds (distance) C4'-P energy: -15.332 bonds (distance) P-C4' energy: -14.014 flat angles C4'-P-C4' energy: -16.835 flat angles P-C4'-P energy: -11.545 tors. eta vs tors. theta energy: -11.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -106.035110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.035110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.035110 (E_RNA) where: Base-Base interactions energy: -45.696 where: short stacking energy: -41.418 Base-Backbone interact. energy: -0.196 local terms energy: -60.143046 where: bonds (distance) C4'-P energy: -17.257 bonds (distance) P-C4' energy: -13.470 flat angles C4'-P-C4' energy: -13.992 flat angles P-C4'-P energy: -9.999 tors. eta vs tors. theta energy: -5.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -103.735495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.735495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.735495 (E_RNA) where: Base-Base interactions energy: -49.152 where: short stacking energy: -36.345 Base-Backbone interact. energy: -0.141 local terms energy: -54.442864 where: bonds (distance) C4'-P energy: -9.193 bonds (distance) P-C4' energy: -16.121 flat angles C4'-P-C4' energy: -11.880 flat angles P-C4'-P energy: -9.908 tors. eta vs tors. theta energy: -7.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -88.483749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.483749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.483749 (E_RNA) where: Base-Base interactions energy: -34.730 where: short stacking energy: -34.730 Base-Backbone interact. energy: -0.930 local terms energy: -52.823511 where: bonds (distance) C4'-P energy: -9.354 bonds (distance) P-C4' energy: -12.938 flat angles C4'-P-C4' energy: -14.258 flat angles P-C4'-P energy: -7.390 tors. eta vs tors. theta energy: -8.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -75.920229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.920229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.920229 (E_RNA) where: Base-Base interactions energy: -33.950 where: short stacking energy: -18.445 Base-Backbone interact. energy: -0.433 local terms energy: -41.537165 where: bonds (distance) C4'-P energy: -14.493 bonds (distance) P-C4' energy: -6.715 flat angles C4'-P-C4' energy: -11.292 flat angles P-C4'-P energy: -11.740 tors. eta vs tors. theta energy: 2.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -97.483156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.483156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.483156 (E_RNA) where: Base-Base interactions energy: -44.247 where: short stacking energy: -24.104 Base-Backbone interact. energy: -1.341 local terms energy: -51.895938 where: bonds (distance) C4'-P energy: -16.288 bonds (distance) P-C4' energy: -9.588 flat angles C4'-P-C4' energy: -14.223 flat angles P-C4'-P energy: -4.452 tors. eta vs tors. theta energy: -7.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -75.106474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.106474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.106474 (E_RNA) where: Base-Base interactions energy: -28.115 where: short stacking energy: -25.428 Base-Backbone interact. energy: -0.006 local terms energy: -46.985563 where: bonds (distance) C4'-P energy: -10.829 bonds (distance) P-C4' energy: -14.077 flat angles C4'-P-C4' energy: -13.822 flat angles P-C4'-P energy: -6.115 tors. eta vs tors. theta energy: -2.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -201.920320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.920320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.920320 (E_RNA) where: Base-Base interactions energy: -123.683 where: short stacking energy: -74.403 Base-Backbone interact. energy: 1.671 local terms energy: -79.908987 where: bonds (distance) C4'-P energy: -11.912 bonds (distance) P-C4' energy: -15.991 flat angles C4'-P-C4' energy: -16.735 flat angles P-C4'-P energy: -13.245 tors. eta vs tors. theta energy: -22.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -205.638755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.638755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.638755 (E_RNA) where: Base-Base interactions energy: -124.690 where: short stacking energy: -73.052 Base-Backbone interact. energy: -2.189 local terms energy: -78.760021 where: bonds (distance) C4'-P energy: -14.938 bonds (distance) P-C4' energy: -16.142 flat angles C4'-P-C4' energy: -14.607 flat angles P-C4'-P energy: -11.130 tors. eta vs tors. theta energy: -21.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -171.065283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.065283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.065283 (E_RNA) where: Base-Base interactions energy: -109.104 where: short stacking energy: -54.830 Base-Backbone interact. energy: -0.200 local terms energy: -61.761535 where: bonds (distance) C4'-P energy: -15.204 bonds (distance) P-C4' energy: -17.682 flat angles C4'-P-C4' energy: -10.394 flat angles P-C4'-P energy: -8.550 tors. eta vs tors. theta energy: -9.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -109.002755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.002755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.002755 (E_RNA) where: Base-Base interactions energy: -53.974 where: short stacking energy: -44.593 Base-Backbone interact. energy: -0.095 local terms energy: -54.932887 where: bonds (distance) C4'-P energy: -15.870 bonds (distance) P-C4' energy: -17.216 flat angles C4'-P-C4' energy: -13.171 flat angles P-C4'-P energy: -3.927 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: 5, replica: 5 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -114.527293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.527293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.527293 (E_RNA) where: Base-Base interactions energy: -55.931 where: short stacking energy: -45.731 Base-Backbone interact. energy: -0.030 local terms energy: -58.566573 where: bonds (distance) C4'-P energy: -14.778 bonds (distance) P-C4' energy: -13.917 flat angles C4'-P-C4' energy: -13.534 flat angles P-C4'-P energy: -10.949 tors. eta vs tors. theta energy: -5.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -83.498018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.498018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.498018 (E_RNA) where: Base-Base interactions energy: -43.505 where: short stacking energy: -26.174 Base-Backbone interact. energy: -0.323 local terms energy: -39.669857 where: bonds (distance) C4'-P energy: -5.868 bonds (distance) P-C4' energy: -13.699 flat angles C4'-P-C4' energy: -10.423 flat angles P-C4'-P energy: -11.436 tors. eta vs tors. theta energy: 1.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -96.577202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.577202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.577202 (E_RNA) where: Base-Base interactions energy: -46.969 where: short stacking energy: -40.768 Base-Backbone interact. energy: -0.914 local terms energy: -48.694896 where: bonds (distance) C4'-P energy: -12.923 bonds (distance) P-C4' energy: -14.965 flat angles C4'-P-C4' energy: -11.264 flat angles P-C4'-P energy: -6.932 tors. eta vs tors. theta energy: -2.611 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: 8, replica: 10 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -87.330119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.330119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.330119 (E_RNA) where: Base-Base interactions energy: -34.350 where: short stacking energy: -27.989 Base-Backbone interact. energy: -1.639 local terms energy: -51.341615 where: bonds (distance) C4'-P energy: -13.624 bonds (distance) P-C4' energy: -10.408 flat angles C4'-P-C4' energy: -11.481 flat angles P-C4'-P energy: -10.131 tors. eta vs tors. theta energy: -5.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -83.524631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.524631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.524631 (E_RNA) where: Base-Base interactions energy: -36.628 where: short stacking energy: -36.092 Base-Backbone interact. energy: -0.162 local terms energy: -46.734381 where: bonds (distance) C4'-P energy: -9.703 bonds (distance) P-C4' energy: -12.433 flat angles C4'-P-C4' energy: -11.217 flat angles P-C4'-P energy: -6.876 tors. eta vs tors. theta energy: -6.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -82.275612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.275612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.275612 (E_RNA) where: Base-Base interactions energy: -34.081 where: short stacking energy: -31.950 Base-Backbone interact. energy: -0.507 local terms energy: -47.688080 where: bonds (distance) C4'-P energy: -11.950 bonds (distance) P-C4' energy: -15.181 flat angles C4'-P-C4' energy: -10.514 flat angles P-C4'-P energy: -8.230 tors. eta vs tors. theta energy: -1.813 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: 1, replica: 8 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -199.910721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.910721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.910721 (E_RNA) where: Base-Base interactions energy: -115.513 where: short stacking energy: -70.183 Base-Backbone interact. energy: -0.013 local terms energy: -84.385109 where: bonds (distance) C4'-P energy: -16.645 bonds (distance) P-C4' energy: -16.911 flat angles C4'-P-C4' energy: -17.891 flat angles P-C4'-P energy: -12.159 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: 2, replica: 2 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -194.276713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.276713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.276713 (E_RNA) where: Base-Base interactions energy: -118.389 where: short stacking energy: -69.231 Base-Backbone interact. energy: -0.532 local terms energy: -75.355474 where: bonds (distance) C4'-P energy: -16.351 bonds (distance) P-C4' energy: -14.216 flat angles C4'-P-C4' energy: -17.645 flat angles P-C4'-P energy: -10.008 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: 1 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -187.361280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.361280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.361280 (E_RNA) where: Base-Base interactions energy: -121.513 where: short stacking energy: -62.445 Base-Backbone interact. energy: -0.045 local terms energy: -65.802886 where: bonds (distance) C4'-P energy: -13.296 bonds (distance) P-C4' energy: -12.663 flat angles C4'-P-C4' energy: -13.840 flat angles P-C4'-P energy: -9.626 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: 4, replica: 5 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -118.251467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.251467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.251467 (E_RNA) where: Base-Base interactions energy: -53.157 where: short stacking energy: -40.920 Base-Backbone interact. energy: -0.549 local terms energy: -64.545461 where: bonds (distance) C4'-P energy: -17.808 bonds (distance) P-C4' energy: -17.120 flat angles C4'-P-C4' energy: -13.394 flat angles P-C4'-P energy: -6.698 tors. eta vs tors. theta energy: -9.525 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: 3 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -120.161225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.161225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.161225 (E_RNA) where: Base-Base interactions energy: -57.019 where: short stacking energy: -40.888 Base-Backbone interact. energy: -0.106 local terms energy: -63.035779 where: bonds (distance) C4'-P energy: -11.515 bonds (distance) P-C4' energy: -16.914 flat angles C4'-P-C4' energy: -17.011 flat angles P-C4'-P energy: -8.917 tors. eta vs tors. theta energy: -8.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -108.803784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.803784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.803784 (E_RNA) where: Base-Base interactions energy: -44.236 where: short stacking energy: -33.345 Base-Backbone interact. energy: -0.364 local terms energy: -64.203716 where: bonds (distance) C4'-P energy: -14.720 bonds (distance) P-C4' energy: -18.246 flat angles C4'-P-C4' energy: -11.778 flat angles P-C4'-P energy: -10.382 tors. eta vs tors. theta energy: -9.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -97.270441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.270441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.270441 (E_RNA) where: Base-Base interactions energy: -40.419 where: short stacking energy: -33.239 Base-Backbone interact. energy: -0.611 local terms energy: -56.240274 where: bonds (distance) C4'-P energy: -9.802 bonds (distance) P-C4' energy: -17.573 flat angles C4'-P-C4' energy: -14.821 flat angles P-C4'-P energy: -10.028 tors. eta vs tors. theta energy: -4.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -96.536836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.536836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.536836 (E_RNA) where: Base-Base interactions energy: -51.728 where: short stacking energy: -30.582 Base-Backbone interact. energy: -1.470 local terms energy: -43.339413 where: bonds (distance) C4'-P energy: -10.067 bonds (distance) P-C4' energy: -12.504 flat angles C4'-P-C4' energy: -11.636 flat angles P-C4'-P energy: 0.729 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: 9, replica: 6 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -86.553653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.553653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.553653 (E_RNA) where: Base-Base interactions energy: -41.655 where: short stacking energy: -23.142 Base-Backbone interact. energy: -0.467 local terms energy: -44.431258 where: bonds (distance) C4'-P energy: -16.139 bonds (distance) P-C4' energy: -15.514 flat angles C4'-P-C4' energy: -12.901 flat angles P-C4'-P energy: -0.239 tors. eta vs tors. theta energy: 0.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -86.795344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.795344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.795344 (E_RNA) where: Base-Base interactions energy: -40.822 where: short stacking energy: -36.974 Base-Backbone interact. energy: -0.056 local terms energy: -45.917264 where: bonds (distance) C4'-P energy: -8.778 bonds (distance) P-C4' energy: -11.595 flat angles C4'-P-C4' energy: -10.618 flat angles P-C4'-P energy: -9.645 tors. eta vs tors. theta energy: -5.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -199.735129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.735129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.735129 (E_RNA) where: Base-Base interactions energy: -118.944 where: short stacking energy: -66.499 Base-Backbone interact. energy: -0.033 local terms energy: -80.758151 where: bonds (distance) C4'-P energy: -16.777 bonds (distance) P-C4' energy: -17.452 flat angles C4'-P-C4' energy: -17.778 flat angles P-C4'-P energy: -11.555 tors. eta vs tors. theta energy: -17.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -191.011650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.011650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.011650 (E_RNA) where: Base-Base interactions energy: -112.602 where: short stacking energy: -64.088 Base-Backbone interact. energy: -1.556 local terms energy: -76.853555 where: bonds (distance) C4'-P energy: -16.214 bonds (distance) P-C4' energy: -16.893 flat angles C4'-P-C4' energy: -14.786 flat angles P-C4'-P energy: -12.557 tors. eta vs tors. theta energy: -16.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -175.920602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.920602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.920602 (E_RNA) where: Base-Base interactions energy: -108.487 where: short stacking energy: -57.231 Base-Backbone interact. energy: -0.095 local terms energy: -67.338386 where: bonds (distance) C4'-P energy: -14.496 bonds (distance) P-C4' energy: -16.105 flat angles C4'-P-C4' energy: -8.772 flat angles P-C4'-P energy: -9.003 tors. eta vs tors. theta energy: -18.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -139.113203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.113203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.113203 (E_RNA) where: Base-Base interactions energy: -71.191 where: short stacking energy: -63.541 Base-Backbone interact. energy: -0.869 local terms energy: -67.053118 where: bonds (distance) C4'-P energy: -14.198 bonds (distance) P-C4' energy: -6.275 flat angles C4'-P-C4' energy: -16.107 flat angles P-C4'-P energy: -10.593 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: 3 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -121.778228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.778228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.778228 (E_RNA) where: Base-Base interactions energy: -63.410 where: short stacking energy: -35.626 Base-Backbone interact. energy: -0.030 local terms energy: -58.338756 where: bonds (distance) C4'-P energy: -7.308 bonds (distance) P-C4' energy: -17.059 flat angles C4'-P-C4' energy: -15.426 flat angles P-C4'-P energy: -7.850 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: 7 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -95.073368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.073368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.073368 (E_RNA) where: Base-Base interactions energy: -41.654 where: short stacking energy: -31.749 Base-Backbone interact. energy: -0.150 local terms energy: -53.269966 where: bonds (distance) C4'-P energy: -11.294 bonds (distance) P-C4' energy: -15.532 flat angles C4'-P-C4' energy: -13.553 flat angles P-C4'-P energy: -12.581 tors. eta vs tors. theta energy: -0.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -86.216586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.216586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.216586 (E_RNA) where: Base-Base interactions energy: -37.499 where: short stacking energy: -28.491 Base-Backbone interact. energy: -0.080 local terms energy: -48.638390 where: bonds (distance) C4'-P energy: -12.285 bonds (distance) P-C4' energy: -15.033 flat angles C4'-P-C4' energy: -13.293 flat angles P-C4'-P energy: -6.463 tors. eta vs tors. theta energy: -1.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -83.557628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.557628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.557628 (E_RNA) where: Base-Base interactions energy: -34.911 where: short stacking energy: -34.911 Base-Backbone interact. energy: -0.112 local terms energy: -48.533864 where: bonds (distance) C4'-P energy: -9.771 bonds (distance) P-C4' energy: -9.729 flat angles C4'-P-C4' energy: -15.778 flat angles P-C4'-P energy: -8.093 tors. eta vs tors. theta energy: -5.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -78.716232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.716232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.716232 (E_RNA) where: Base-Base interactions energy: -24.536 where: short stacking energy: -24.536 Base-Backbone interact. energy: -0.442 local terms energy: -53.738503 where: bonds (distance) C4'-P energy: -13.687 bonds (distance) P-C4' energy: -16.364 flat angles C4'-P-C4' energy: -13.912 flat angles P-C4'-P energy: -8.094 tors. eta vs tors. theta energy: -1.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -75.393768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.393768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.393768 (E_RNA) where: Base-Base interactions energy: -27.963 where: short stacking energy: -24.730 Base-Backbone interact. energy: -0.176 local terms energy: -47.255044 where: bonds (distance) C4'-P energy: -11.394 bonds (distance) P-C4' energy: -14.410 flat angles C4'-P-C4' energy: -10.528 flat angles P-C4'-P energy: -7.765 tors. eta vs tors. theta energy: -3.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -206.263585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.263585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.263585 (E_RNA) where: Base-Base interactions energy: -126.051 where: short stacking energy: -77.724 Base-Backbone interact. energy: -0.002 local terms energy: -80.210466 where: bonds (distance) C4'-P energy: -16.963 bonds (distance) P-C4' energy: -13.504 flat angles C4'-P-C4' energy: -17.177 flat angles P-C4'-P energy: -11.820 tors. eta vs tors. theta energy: -20.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -197.488574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.488574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.488574 (E_RNA) where: Base-Base interactions energy: -130.719 where: short stacking energy: -59.222 Base-Backbone interact. energy: -0.130 local terms energy: -66.639423 where: bonds (distance) C4'-P energy: -11.627 bonds (distance) P-C4' energy: -12.713 flat angles C4'-P-C4' energy: -15.883 flat angles P-C4'-P energy: -10.689 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: 3, replica: 1 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -170.873922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.873922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.873922 (E_RNA) where: Base-Base interactions energy: -96.019 where: short stacking energy: -55.725 Base-Backbone interact. energy: -0.017 local terms energy: -74.837819 where: bonds (distance) C4'-P energy: -16.573 bonds (distance) P-C4' energy: -16.514 flat angles C4'-P-C4' energy: -12.654 flat angles P-C4'-P energy: -12.911 tors. eta vs tors. theta energy: -16.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -122.097201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.097201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.097201 (E_RNA) where: Base-Base interactions energy: -60.589 where: short stacking energy: -46.706 Base-Backbone interact. energy: -0.136 local terms energy: -61.372010 where: bonds (distance) C4'-P energy: -13.879 bonds (distance) P-C4' energy: -13.532 flat angles C4'-P-C4' energy: -11.314 flat angles P-C4'-P energy: -11.362 tors. eta vs tors. theta energy: -11.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -105.467068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.467068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.467068 (E_RNA) where: Base-Base interactions energy: -45.549 where: short stacking energy: -40.344 Base-Backbone interact. energy: -0.009 local terms energy: -59.908832 where: bonds (distance) C4'-P energy: -12.752 bonds (distance) P-C4' energy: -17.070 flat angles C4'-P-C4' energy: -11.423 flat angles P-C4'-P energy: -10.432 tors. eta vs tors. theta energy: -8.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -91.459126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.459126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.459126 (E_RNA) where: Base-Base interactions energy: -36.348 where: short stacking energy: -34.854 Base-Backbone interact. energy: -0.379 local terms energy: -54.732427 where: bonds (distance) C4'-P energy: -12.760 bonds (distance) P-C4' energy: -14.069 flat angles C4'-P-C4' energy: -14.106 flat angles P-C4'-P energy: -8.239 tors. eta vs tors. theta energy: -5.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -93.400724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.400724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.400724 (E_RNA) where: Base-Base interactions energy: -45.654 where: short stacking energy: -30.909 Base-Backbone interact. energy: 0.155 local terms energy: -47.901474 where: bonds (distance) C4'-P energy: -11.013 bonds (distance) P-C4' energy: -13.482 flat angles C4'-P-C4' energy: -12.398 flat angles P-C4'-P energy: -7.745 tors. eta vs tors. theta energy: -3.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -90.063861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.063861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.063861 (E_RNA) where: Base-Base interactions energy: -36.814 where: short stacking energy: -31.370 Base-Backbone interact. energy: -0.162 local terms energy: -53.087660 where: bonds (distance) C4'-P energy: -11.586 bonds (distance) P-C4' energy: -16.239 flat angles C4'-P-C4' energy: -9.328 flat angles P-C4'-P energy: -8.674 tors. eta vs tors. theta energy: -7.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -85.238959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.238959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.238959 (E_RNA) where: Base-Base interactions energy: -37.489 where: short stacking energy: -27.735 Base-Backbone interact. energy: -0.094 local terms energy: -47.656020 where: bonds (distance) C4'-P energy: -9.229 bonds (distance) P-C4' energy: -17.206 flat angles C4'-P-C4' energy: -13.542 flat angles P-C4'-P energy: -7.721 tors. eta vs tors. theta energy: 0.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -74.763369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.763369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.763369 (E_RNA) where: Base-Base interactions energy: -26.834 where: short stacking energy: -24.836 Base-Backbone interact. energy: -0.127 local terms energy: -47.802033 where: bonds (distance) C4'-P energy: -12.480 bonds (distance) P-C4' energy: -14.525 flat angles C4'-P-C4' energy: -9.650 flat angles P-C4'-P energy: -4.443 tors. eta vs tors. theta energy: -6.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -197.273511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.273511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.273511 (E_RNA) where: Base-Base interactions energy: -127.255 where: short stacking energy: -59.813 Base-Backbone interact. energy: -0.198 local terms energy: -69.820878 where: bonds (distance) C4'-P energy: -13.018 bonds (distance) P-C4' energy: -16.125 flat angles C4'-P-C4' energy: -13.457 flat angles P-C4'-P energy: -10.941 tors. eta vs tors. theta energy: -16.280 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: 8 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -193.534104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.534104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.534104 (E_RNA) where: Base-Base interactions energy: -117.330 where: short stacking energy: -66.775 Base-Backbone interact. energy: -0.030 local terms energy: -76.174474 where: bonds (distance) C4'-P energy: -11.752 bonds (distance) P-C4' energy: -17.911 flat angles C4'-P-C4' energy: -16.819 flat angles P-C4'-P energy: -8.548 tors. eta vs tors. theta energy: -21.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -175.299836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.299836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.299836 (E_RNA) where: Base-Base interactions energy: -99.716 where: short stacking energy: -66.186 Base-Backbone interact. energy: -0.522 local terms energy: -75.061772 where: bonds (distance) C4'-P energy: -14.050 bonds (distance) P-C4' energy: -11.877 flat angles C4'-P-C4' energy: -16.105 flat angles P-C4'-P energy: -11.603 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: 4, replica: 3 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -111.828539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.828539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.828539 (E_RNA) where: Base-Base interactions energy: -47.300 where: short stacking energy: -47.300 Base-Backbone interact. energy: -0.001 local terms energy: -64.527406 where: bonds (distance) C4'-P energy: -16.031 bonds (distance) P-C4' energy: -17.926 flat angles C4'-P-C4' energy: -11.878 flat angles P-C4'-P energy: -8.789 tors. eta vs tors. theta energy: -9.902 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: 7 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -100.215270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.215270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.215270 (E_RNA) where: Base-Base interactions energy: -38.487 where: short stacking energy: -36.293 Base-Backbone interact. energy: -0.574 local terms energy: -61.154402 where: bonds (distance) C4'-P energy: -10.870 bonds (distance) P-C4' energy: -16.231 flat angles C4'-P-C4' energy: -15.568 flat angles P-C4'-P energy: -9.632 tors. eta vs tors. theta energy: -8.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -95.178655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.178655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.178655 (E_RNA) where: Base-Base interactions energy: -37.472 where: short stacking energy: -37.162 Base-Backbone interact. energy: -0.208 local terms energy: -57.498801 where: bonds (distance) C4'-P energy: -11.627 bonds (distance) P-C4' energy: -14.363 flat angles C4'-P-C4' energy: -12.764 flat angles P-C4'-P energy: -7.832 tors. eta vs tors. theta energy: -10.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -95.883120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.883120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.883120 (E_RNA) where: Base-Base interactions energy: -46.006 where: short stacking energy: -36.608 Base-Backbone interact. energy: -0.511 local terms energy: -49.366146 where: bonds (distance) C4'-P energy: -10.517 bonds (distance) P-C4' energy: -14.155 flat angles C4'-P-C4' energy: -13.624 flat angles P-C4'-P energy: -3.311 tors. eta vs tors. theta energy: -7.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -81.085390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.085390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.085390 (E_RNA) where: Base-Base interactions energy: -35.156 where: short stacking energy: -25.975 Base-Backbone interact. energy: 0.635 local terms energy: -46.564331 where: bonds (distance) C4'-P energy: -11.122 bonds (distance) P-C4' energy: -15.234 flat angles C4'-P-C4' energy: -8.842 flat angles P-C4'-P energy: -6.344 tors. eta vs tors. theta energy: -5.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -77.954880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.954880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.954880 (E_RNA) where: Base-Base interactions energy: -26.446 where: short stacking energy: -21.889 Base-Backbone interact. energy: -0.267 local terms energy: -51.241879 where: bonds (distance) C4'-P energy: -8.652 bonds (distance) P-C4' energy: -15.873 flat angles C4'-P-C4' energy: -11.600 flat angles P-C4'-P energy: -9.578 tors. eta vs tors. theta energy: -5.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -72.877109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.877109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.877109 (E_RNA) where: Base-Base interactions energy: -27.097 where: short stacking energy: -22.643 Base-Backbone interact. energy: -0.135 local terms energy: -45.644957 where: bonds (distance) C4'-P energy: -9.606 bonds (distance) P-C4' energy: -15.157 flat angles C4'-P-C4' energy: -13.862 flat angles P-C4'-P energy: -6.322 tors. eta vs tors. theta energy: -0.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -196.220491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.220491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.220491 (E_RNA) where: Base-Base interactions energy: -123.558 where: short stacking energy: -56.381 Base-Backbone interact. energy: -0.323 local terms energy: -72.339253 where: bonds (distance) C4'-P energy: -15.630 bonds (distance) P-C4' energy: -16.136 flat angles C4'-P-C4' energy: -17.482 flat angles P-C4'-P energy: -7.128 tors. eta vs tors. theta energy: -15.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -194.507609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.507609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.507609 (E_RNA) where: Base-Base interactions energy: -120.634 where: short stacking energy: -65.527 Base-Backbone interact. energy: -0.411 local terms energy: -73.462528 where: bonds (distance) C4'-P energy: -14.670 bonds (distance) P-C4' energy: -14.927 flat angles C4'-P-C4' energy: -13.493 flat angles P-C4'-P energy: -11.129 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: 3, replica: 1 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -173.764288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.764288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.764288 (E_RNA) where: Base-Base interactions energy: -101.350 where: short stacking energy: -54.357 Base-Backbone interact. energy: -0.010 local terms energy: -72.404509 where: bonds (distance) C4'-P energy: -9.627 bonds (distance) P-C4' energy: -14.616 flat angles C4'-P-C4' energy: -16.814 flat angles P-C4'-P energy: -12.753 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: 4, replica: 7 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -133.806751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.806751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.806751 (E_RNA) where: Base-Base interactions energy: -66.846 where: short stacking energy: -56.124 Base-Backbone interact. energy: -0.035 local terms energy: -66.925659 where: bonds (distance) C4'-P energy: -14.881 bonds (distance) P-C4' energy: -11.990 flat angles C4'-P-C4' energy: -15.285 flat angles P-C4'-P energy: -13.755 tors. eta vs tors. theta energy: -11.016 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: 215 Temperature: 1.100000 Total energy: -107.024466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.024466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.024466 (E_RNA) where: Base-Base interactions energy: -45.359 where: short stacking energy: -31.090 Base-Backbone interact. energy: -0.273 local terms energy: -61.392643 where: bonds (distance) C4'-P energy: -14.612 bonds (distance) P-C4' energy: -16.156 flat angles C4'-P-C4' energy: -14.383 flat angles P-C4'-P energy: -9.875 tors. eta vs tors. theta energy: -6.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -95.878084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.878084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.878084 (E_RNA) where: Base-Base interactions energy: -42.257 where: short stacking energy: -31.883 Base-Backbone interact. energy: -0.077 local terms energy: -53.544404 where: bonds (distance) C4'-P energy: -12.596 bonds (distance) P-C4' energy: -15.021 flat angles C4'-P-C4' energy: -12.658 flat angles P-C4'-P energy: -13.451 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: 7, replica: 9 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -88.926252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.926252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.926252 (E_RNA) where: Base-Base interactions energy: -46.565 where: short stacking energy: -30.633 Base-Backbone interact. energy: -0.132 local terms energy: -42.229193 where: bonds (distance) C4'-P energy: -15.543 bonds (distance) P-C4' energy: -14.398 flat angles C4'-P-C4' energy: -6.571 flat angles P-C4'-P energy: -6.502 tors. eta vs tors. theta energy: 0.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -83.892702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.892702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.892702 (E_RNA) where: Base-Base interactions energy: -30.767 where: short stacking energy: -27.565 Base-Backbone interact. energy: -0.160 local terms energy: -52.966178 where: bonds (distance) C4'-P energy: -13.110 bonds (distance) P-C4' energy: -10.881 flat angles C4'-P-C4' energy: -13.566 flat angles P-C4'-P energy: -8.351 tors. eta vs tors. theta energy: -7.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -87.331178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.331178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.331178 (E_RNA) where: Base-Base interactions energy: -33.154 where: short stacking energy: -28.935 Base-Backbone interact. energy: -0.046 local terms energy: -54.130762 where: bonds (distance) C4'-P energy: -16.706 bonds (distance) P-C4' energy: -16.647 flat angles C4'-P-C4' energy: -9.760 flat angles P-C4'-P energy: -6.825 tors. eta vs tors. theta energy: -4.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -81.726264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.726264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.726264 (E_RNA) where: Base-Base interactions energy: -39.890 where: short stacking energy: -24.956 Base-Backbone interact. energy: -0.570 local terms energy: -41.265892 where: bonds (distance) C4'-P energy: -9.073 bonds (distance) P-C4' energy: -12.765 flat angles C4'-P-C4' energy: -6.672 flat angles P-C4'-P energy: -9.173 tors. eta vs tors. theta energy: -3.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -209.204426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.204426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.204426 (E_RNA) where: Base-Base interactions energy: -131.107 where: short stacking energy: -65.659 Base-Backbone interact. energy: -0.122 local terms energy: -77.975383 where: bonds (distance) C4'-P energy: -15.055 bonds (distance) P-C4' energy: -18.697 flat angles C4'-P-C4' energy: -15.584 flat angles P-C4'-P energy: -11.686 tors. eta vs tors. theta energy: -16.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -193.954102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.954102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.954102 (E_RNA) where: Base-Base interactions energy: -117.553 where: short stacking energy: -66.594 Base-Backbone interact. energy: -0.127 local terms energy: -76.273386 where: bonds (distance) C4'-P energy: -14.558 bonds (distance) P-C4' energy: -15.420 flat angles C4'-P-C4' energy: -14.960 flat angles P-C4'-P energy: -11.429 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: 7 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -126.173516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.173516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.173516 (E_RNA) where: Base-Base interactions energy: -62.425 where: short stacking energy: -49.010 Base-Backbone interact. energy: -0.068 local terms energy: -63.680316 where: bonds (distance) C4'-P energy: -11.166 bonds (distance) P-C4' energy: -15.501 flat angles C4'-P-C4' energy: -13.235 flat angles P-C4'-P energy: -10.840 tors. eta vs tors. theta energy: -12.938 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: 1 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -157.160940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.160940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.160940 (E_RNA) where: Base-Base interactions energy: -88.107 where: short stacking energy: -51.692 Base-Backbone interact. energy: -0.003 local terms energy: -69.050830 where: bonds (distance) C4'-P energy: -14.781 bonds (distance) P-C4' energy: -16.194 flat angles C4'-P-C4' energy: -9.815 flat angles P-C4'-P energy: -12.287 tors. eta vs tors. theta energy: -15.973 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: 5 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -106.125476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.125476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.125476 (E_RNA) where: Base-Base interactions energy: -37.301 where: short stacking energy: -34.858 Base-Backbone interact. energy: -0.656 local terms energy: -68.168410 where: bonds (distance) C4'-P energy: -15.735 bonds (distance) P-C4' energy: -17.989 flat angles C4'-P-C4' energy: -15.182 flat angles P-C4'-P energy: -10.945 tors. eta vs tors. theta energy: -8.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -101.295351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.295351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.295351 (E_RNA) where: Base-Base interactions energy: -49.846 where: short stacking energy: -33.702 Base-Backbone interact. energy: -0.485 local terms energy: -50.965069 where: bonds (distance) C4'-P energy: -13.524 bonds (distance) P-C4' energy: -12.060 flat angles C4'-P-C4' energy: -11.045 flat angles P-C4'-P energy: -6.382 tors. eta vs tors. theta energy: -7.954 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: 4 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -88.371698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.371698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.371698 (E_RNA) where: Base-Base interactions energy: -36.360 where: short stacking energy: -36.360 Base-Backbone interact. energy: -0.122 local terms energy: -51.890196 where: bonds (distance) C4'-P energy: -11.201 bonds (distance) P-C4' energy: -15.965 flat angles C4'-P-C4' energy: -14.836 flat angles P-C4'-P energy: -6.849 tors. eta vs tors. theta energy: -3.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -91.488105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.488105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.488105 (E_RNA) where: Base-Base interactions energy: -38.223 where: short stacking energy: -36.442 Base-Backbone interact. energy: -0.488 local terms energy: -52.777469 where: bonds (distance) C4'-P energy: -15.100 bonds (distance) P-C4' energy: -9.291 flat angles C4'-P-C4' energy: -9.791 flat angles P-C4'-P energy: -9.774 tors. eta vs tors. theta energy: -8.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -86.544950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.544950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.544950 (E_RNA) where: Base-Base interactions energy: -34.943 where: short stacking energy: -32.533 Base-Backbone interact. energy: -0.187 local terms energy: -51.415534 where: bonds (distance) C4'-P energy: -9.440 bonds (distance) P-C4' energy: -14.885 flat angles C4'-P-C4' energy: -10.992 flat angles P-C4'-P energy: -12.091 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: 10, replica: 10 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -84.466459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.466459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.466459 (E_RNA) where: Base-Base interactions energy: -28.840 where: short stacking energy: -26.982 Base-Backbone interact. energy: -0.242 local terms energy: -55.384847 where: bonds (distance) C4'-P energy: -12.998 bonds (distance) P-C4' energy: -16.001 flat angles C4'-P-C4' energy: -12.966 flat angles P-C4'-P energy: -7.756 tors. eta vs tors. theta energy: -5.663 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: 2 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -209.256129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.256129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.256129 (E_RNA) where: Base-Base interactions energy: -131.566 where: short stacking energy: -65.792 Base-Backbone interact. energy: -0.578 local terms energy: -77.111846 where: bonds (distance) C4'-P energy: -13.896 bonds (distance) P-C4' energy: -17.796 flat angles C4'-P-C4' energy: -17.301 flat angles P-C4'-P energy: -8.417 tors. eta vs tors. theta energy: -19.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -193.327071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.327071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.327071 (E_RNA) where: Base-Base interactions energy: -117.397 where: short stacking energy: -69.084 Base-Backbone interact. energy: -0.051 local terms energy: -75.879313 where: bonds (distance) C4'-P energy: -14.604 bonds (distance) P-C4' energy: -14.780 flat angles C4'-P-C4' energy: -18.129 flat angles P-C4'-P energy: -9.654 tors. eta vs tors. theta energy: -18.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -134.633791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.633791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.633791 (E_RNA) where: Base-Base interactions energy: -77.770 where: short stacking energy: -36.286 Base-Backbone interact. energy: -0.043 local terms energy: -56.821306 where: bonds (distance) C4'-P energy: -13.337 bonds (distance) P-C4' energy: -15.777 flat angles C4'-P-C4' energy: -14.341 flat angles P-C4'-P energy: -7.592 tors. eta vs tors. theta energy: -5.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -149.235305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.235305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.235305 (E_RNA) where: Base-Base interactions energy: -84.452 where: short stacking energy: -42.157 Base-Backbone interact. energy: -0.115 local terms energy: -64.668434 where: bonds (distance) C4'-P energy: -14.246 bonds (distance) P-C4' energy: -17.524 flat angles C4'-P-C4' energy: -15.872 flat angles P-C4'-P energy: -4.794 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: 5, replica: 5 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -114.061648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.061648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.061648 (E_RNA) where: Base-Base interactions energy: -51.819 where: short stacking energy: -47.834 Base-Backbone interact. energy: -0.065 local terms energy: -62.178078 where: bonds (distance) C4'-P energy: -13.064 bonds (distance) P-C4' energy: -18.147 flat angles C4'-P-C4' energy: -14.302 flat angles P-C4'-P energy: -5.493 tors. eta vs tors. theta energy: -11.171 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: 217 Temperature: 1.150000 Total energy: -89.483543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.483543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.483543 (E_RNA) where: Base-Base interactions energy: -30.373 where: short stacking energy: -17.130 Base-Backbone interact. energy: -0.354 local terms energy: -58.756613 where: bonds (distance) C4'-P energy: -15.013 bonds (distance) P-C4' energy: -17.004 flat angles C4'-P-C4' energy: -17.130 flat angles P-C4'-P energy: -7.214 tors. eta vs tors. theta energy: -2.396 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: 7, replica: 3 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -104.434416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.434416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.434416 (E_RNA) where: Base-Base interactions energy: -45.075 where: short stacking energy: -45.075 Base-Backbone interact. energy: -0.041 local terms energy: -59.318791 where: bonds (distance) C4'-P energy: -15.283 bonds (distance) P-C4' energy: -14.477 flat angles C4'-P-C4' energy: -9.810 flat angles P-C4'-P energy: -9.967 tors. eta vs tors. theta energy: -9.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -93.358826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.358826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.358826 (E_RNA) where: Base-Base interactions energy: -44.570 where: short stacking energy: -31.185 Base-Backbone interact. energy: -0.340 local terms energy: -48.448754 where: bonds (distance) C4'-P energy: -14.819 bonds (distance) P-C4' energy: -12.315 flat angles C4'-P-C4' energy: -12.006 flat angles P-C4'-P energy: -6.704 tors. eta vs tors. theta energy: -2.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -81.191977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.191977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.191977 (E_RNA) where: Base-Base interactions energy: -28.080 where: short stacking energy: -29.301 Base-Backbone interact. energy: -0.406 local terms energy: -52.706129 where: bonds (distance) C4'-P energy: -6.726 bonds (distance) P-C4' energy: -17.667 flat angles C4'-P-C4' energy: -14.237 flat angles P-C4'-P energy: -5.296 tors. eta vs tors. theta energy: -8.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -86.973076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.973076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.973076 (E_RNA) where: Base-Base interactions energy: -35.678 where: short stacking energy: -34.053 Base-Backbone interact. energy: -0.618 local terms energy: -50.677108 where: bonds (distance) C4'-P energy: -12.017 bonds (distance) P-C4' energy: -13.636 flat angles C4'-P-C4' energy: -13.425 flat angles P-C4'-P energy: -4.488 tors. eta vs tors. theta energy: -7.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -206.245553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.245553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.245553 (E_RNA) where: Base-Base interactions energy: -128.007 where: short stacking energy: -60.476 Base-Backbone interact. energy: -0.343 local terms energy: -77.895920 where: bonds (distance) C4'-P energy: -16.875 bonds (distance) P-C4' energy: -13.518 flat angles C4'-P-C4' energy: -17.038 flat angles P-C4'-P energy: -12.688 tors. eta vs tors. theta energy: -17.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -195.355782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.355782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.355782 (E_RNA) where: Base-Base interactions energy: -115.897 where: short stacking energy: -68.476 Base-Backbone interact. energy: -0.001 local terms energy: -79.457518 where: bonds (distance) C4'-P energy: -14.388 bonds (distance) P-C4' energy: -12.494 flat angles C4'-P-C4' energy: -17.548 flat angles P-C4'-P energy: -12.346 tors. eta vs tors. theta energy: -22.682 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: 3, replica: 1 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -156.831338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.831338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.831338 (E_RNA) where: Base-Base interactions energy: -93.160 where: short stacking energy: -57.669 Base-Backbone interact. energy: -0.103 local terms energy: -63.567679 where: bonds (distance) C4'-P energy: -14.472 bonds (distance) P-C4' energy: -10.418 flat angles C4'-P-C4' energy: -16.265 flat angles P-C4'-P energy: -8.502 tors. eta vs tors. theta energy: -13.911 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: 7 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -150.066731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.066731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.066731 (E_RNA) where: Base-Base interactions energy: -90.665 where: short stacking energy: -41.179 Base-Backbone interact. energy: -0.105 local terms energy: -59.296342 where: bonds (distance) C4'-P energy: -10.783 bonds (distance) P-C4' energy: -16.805 flat angles C4'-P-C4' energy: -15.918 flat angles P-C4'-P energy: -4.069 tors. eta vs tors. theta energy: -11.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -112.769514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.769514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.769514 (E_RNA) where: Base-Base interactions energy: -47.910 where: short stacking energy: -47.910 Base-Backbone interact. energy: -0.002 local terms energy: -64.857714 where: bonds (distance) C4'-P energy: -13.507 bonds (distance) P-C4' energy: -16.829 flat angles C4'-P-C4' energy: -16.357 flat angles P-C4'-P energy: -4.465 tors. eta vs tors. theta energy: -13.700 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: 5 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -87.565311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.565311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.565311 (E_RNA) where: Base-Base interactions energy: -37.545 where: short stacking energy: -27.559 Base-Backbone interact. energy: -0.295 local terms energy: -49.725533 where: bonds (distance) C4'-P energy: -12.111 bonds (distance) P-C4' energy: -15.499 flat angles C4'-P-C4' energy: -13.069 flat angles P-C4'-P energy: -8.397 tors. eta vs tors. theta energy: -0.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -94.232929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.232929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.232929 (E_RNA) where: Base-Base interactions energy: -34.774 where: short stacking energy: -34.774 Base-Backbone interact. energy: 1.835 local terms energy: -61.294036 where: bonds (distance) C4'-P energy: -11.784 bonds (distance) P-C4' energy: -17.083 flat angles C4'-P-C4' energy: -11.733 flat angles P-C4'-P energy: -12.357 tors. eta vs tors. theta energy: -8.338 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: 8, replica: 3 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -79.052207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.052207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.052207 (E_RNA) where: Base-Base interactions energy: -31.245 where: short stacking energy: -25.231 Base-Backbone interact. energy: -0.139 local terms energy: -47.668235 where: bonds (distance) C4'-P energy: -13.974 bonds (distance) P-C4' energy: -11.898 flat angles C4'-P-C4' energy: -12.551 flat angles P-C4'-P energy: -10.807 tors. eta vs tors. theta energy: 1.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -98.233378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.233378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.233378 (E_RNA) where: Base-Base interactions energy: -38.020 where: short stacking energy: -25.363 Base-Backbone interact. energy: -0.104 local terms energy: -60.108845 where: bonds (distance) C4'-P energy: -13.680 bonds (distance) P-C4' energy: -14.164 flat angles C4'-P-C4' energy: -12.212 flat angles P-C4'-P energy: -11.360 tors. eta vs tors. theta energy: -8.694 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: 6 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -81.114541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.114541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.114541 (E_RNA) where: Base-Base interactions energy: -34.820 where: short stacking energy: -24.053 Base-Backbone interact. energy: -0.152 local terms energy: -46.142748 where: bonds (distance) C4'-P energy: -15.490 bonds (distance) P-C4' energy: -13.808 flat angles C4'-P-C4' energy: -8.138 flat angles P-C4'-P energy: -3.601 tors. eta vs tors. theta energy: -5.106 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: 2 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -197.373594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.373594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.373594 (E_RNA) where: Base-Base interactions energy: -127.026 where: short stacking energy: -61.005 Base-Backbone interact. energy: -0.286 local terms energy: -70.061483 where: bonds (distance) C4'-P energy: -13.282 bonds (distance) P-C4' energy: -13.936 flat angles C4'-P-C4' energy: -15.452 flat angles P-C4'-P energy: -11.245 tors. eta vs tors. theta energy: -16.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 219 Temperature: 0.950000 Total energy: -188.553603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.553603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.553603 (E_RNA) where: Base-Base interactions energy: -112.634 where: short stacking energy: -69.888 Base-Backbone interact. energy: -0.069 local terms energy: -75.850651 where: bonds (distance) C4'-P energy: -12.104 bonds (distance) P-C4' energy: -16.010 flat angles C4'-P-C4' energy: -16.694 flat angles P-C4'-P energy: -11.244 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: 3, replica: 1 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -147.945991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.945991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.945991 (E_RNA) where: Base-Base interactions energy: -77.941 where: short stacking energy: -56.844 Base-Backbone interact. energy: 0.063 local terms energy: -70.068424 where: bonds (distance) C4'-P energy: -13.908 bonds (distance) P-C4' energy: -13.196 flat angles C4'-P-C4' energy: -14.968 flat angles P-C4'-P energy: -10.973 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: 4, replica: 4 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -110.538089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.538089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.538089 (E_RNA) where: Base-Base interactions energy: -46.160 where: short stacking energy: -45.498 Base-Backbone interact. energy: -0.036 local terms energy: -64.341785 where: bonds (distance) C4'-P energy: -11.566 bonds (distance) P-C4' energy: -17.470 flat angles C4'-P-C4' energy: -16.679 flat angles P-C4'-P energy: -10.651 tors. eta vs tors. theta energy: -7.975 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: 5, replica: 7 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -131.245158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.245158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.245158 (E_RNA) where: Base-Base interactions energy: -68.753 where: short stacking energy: -32.340 Base-Backbone interact. energy: -0.147 local terms energy: -62.345144 where: bonds (distance) C4'-P energy: -16.748 bonds (distance) P-C4' energy: -15.988 flat angles C4'-P-C4' energy: -14.754 flat angles P-C4'-P energy: -8.471 tors. eta vs tors. theta energy: -6.385 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: 9 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -99.589950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.589950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.589950 (E_RNA) where: Base-Base interactions energy: -35.853 where: short stacking energy: -35.853 Base-Backbone interact. energy: -0.560 local terms energy: -63.176244 where: bonds (distance) C4'-P energy: -14.963 bonds (distance) P-C4' energy: -13.695 flat angles C4'-P-C4' energy: -14.646 flat angles P-C4'-P energy: -10.497 tors. eta vs tors. theta energy: -9.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -85.496638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.496638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.496638 (E_RNA) where: Base-Base interactions energy: -35.644 where: short stacking energy: -34.056 Base-Backbone interact. energy: -0.117 local terms energy: -49.735334 where: bonds (distance) C4'-P energy: -12.757 bonds (distance) P-C4' energy: -17.632 flat angles C4'-P-C4' energy: -12.897 flat angles P-C4'-P energy: -3.150 tors. eta vs tors. theta energy: -3.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -81.853708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.853708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.853708 (E_RNA) where: Base-Base interactions energy: -30.946 where: short stacking energy: -30.946 Base-Backbone interact. energy: -1.113 local terms energy: -49.795000 where: bonds (distance) C4'-P energy: -15.488 bonds (distance) P-C4' energy: -12.346 flat angles C4'-P-C4' energy: -10.245 flat angles P-C4'-P energy: -11.854 tors. eta vs tors. theta energy: 0.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -93.215874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.215874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.215874 (E_RNA) where: Base-Base interactions energy: -31.930 where: short stacking energy: -30.617 Base-Backbone interact. energy: 0.348 local terms energy: -61.633493 where: bonds (distance) C4'-P energy: -14.468 bonds (distance) P-C4' energy: -12.958 flat angles C4'-P-C4' energy: -15.082 flat angles P-C4'-P energy: -9.511 tors. eta vs tors. theta energy: -9.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -75.806077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.806077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.806077 (E_RNA) where: Base-Base interactions energy: -26.606 where: short stacking energy: -23.370 Base-Backbone interact. energy: -0.308 local terms energy: -48.892203 where: bonds (distance) C4'-P energy: -12.774 bonds (distance) P-C4' energy: -14.632 flat angles C4'-P-C4' energy: -13.084 flat angles P-C4'-P energy: -6.789 tors. eta vs tors. theta energy: -1.613 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: 220 Temperature: 0.900000 Total energy: -200.217700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.217700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.217700 (E_RNA) where: Base-Base interactions energy: -123.306 where: short stacking energy: -73.876 Base-Backbone interact. energy: -0.575 local terms energy: -76.337326 where: bonds (distance) C4'-P energy: -15.109 bonds (distance) P-C4' energy: -16.630 flat angles C4'-P-C4' energy: -12.834 flat angles P-C4'-P energy: -10.823 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: 8 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -201.088058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.088058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.088058 (E_RNA) where: Base-Base interactions energy: -117.434 where: short stacking energy: -73.381 Base-Backbone interact. energy: -0.027 local terms energy: -83.626948 where: bonds (distance) C4'-P energy: -15.870 bonds (distance) P-C4' energy: -15.787 flat angles C4'-P-C4' energy: -14.178 flat angles P-C4'-P energy: -13.663 tors. eta vs tors. theta energy: -24.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -155.978266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.978266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.978266 (E_RNA) where: Base-Base interactions energy: -94.181 where: short stacking energy: -55.570 Base-Backbone interact. energy: -0.741 local terms energy: -61.056279 where: bonds (distance) C4'-P energy: -10.919 bonds (distance) P-C4' energy: -13.479 flat angles C4'-P-C4' energy: -13.572 flat angles P-C4'-P energy: -13.445 tors. eta vs tors. theta energy: -9.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -110.115837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.115837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.115837 (E_RNA) where: Base-Base interactions energy: -59.465 where: short stacking energy: -50.737 Base-Backbone interact. energy: 3.112 local terms energy: -53.763132 where: bonds (distance) C4'-P energy: -13.841 bonds (distance) P-C4' energy: -11.011 flat angles C4'-P-C4' energy: -9.674 flat angles P-C4'-P energy: -8.105 tors. eta vs tors. theta energy: -11.131 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: 7 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -123.304078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.304078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.304078 (E_RNA) where: Base-Base interactions energy: -65.665 where: short stacking energy: -32.406 Base-Backbone interact. energy: -1.422 local terms energy: -56.217438 where: bonds (distance) C4'-P energy: -16.930 bonds (distance) P-C4' energy: -14.051 flat angles C4'-P-C4' energy: -12.514 flat angles P-C4'-P energy: -7.844 tors. eta vs tors. theta energy: -4.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -101.989027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.989027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.989027 (E_RNA) where: Base-Base interactions energy: -38.790 where: short stacking energy: -34.849 Base-Backbone interact. energy: -0.218 local terms energy: -62.981491 where: bonds (distance) C4'-P energy: -16.849 bonds (distance) P-C4' energy: -17.058 flat angles C4'-P-C4' energy: -14.698 flat angles P-C4'-P energy: -9.139 tors. eta vs tors. theta energy: -5.238 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: 3 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -91.913884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.913884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.913884 (E_RNA) where: Base-Base interactions energy: -41.048 where: short stacking energy: -15.813 Base-Backbone interact. energy: -0.220 local terms energy: -50.645439 where: bonds (distance) C4'-P energy: -12.927 bonds (distance) P-C4' energy: -16.914 flat angles C4'-P-C4' energy: -15.872 flat angles P-C4'-P energy: -7.749 tors. eta vs tors. theta energy: 2.817 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: 5 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -90.367424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.367424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.367424 (E_RNA) where: Base-Base interactions energy: -37.086 where: short stacking energy: -21.459 Base-Backbone interact. energy: -0.690 local terms energy: -52.591437 where: bonds (distance) C4'-P energy: -13.481 bonds (distance) P-C4' energy: -13.979 flat angles C4'-P-C4' energy: -14.232 flat angles P-C4'-P energy: -8.376 tors. eta vs tors. theta energy: -2.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -91.298362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.298362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.298362 (E_RNA) where: Base-Base interactions energy: -38.108 where: short stacking energy: -33.735 Base-Backbone interact. energy: -0.005 local terms energy: -53.185017 where: bonds (distance) C4'-P energy: -11.974 bonds (distance) P-C4' energy: -15.290 flat angles C4'-P-C4' energy: -12.046 flat angles P-C4'-P energy: -4.651 tors. eta vs tors. theta energy: -9.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -82.711919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.711919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.711919 (E_RNA) where: Base-Base interactions energy: -29.462 where: short stacking energy: -29.462 Base-Backbone interact. energy: 2.977 local terms energy: -56.226914 where: bonds (distance) C4'-P energy: -15.623 bonds (distance) P-C4' energy: -15.077 flat angles C4'-P-C4' energy: -9.402 flat angles P-C4'-P energy: -7.678 tors. eta vs tors. theta energy: -8.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -200.993122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.993122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.993122 (E_RNA) where: Base-Base interactions energy: -118.916 where: short stacking energy: -71.312 Base-Backbone interact. energy: -0.080 local terms energy: -81.997184 where: bonds (distance) C4'-P energy: -16.404 bonds (distance) P-C4' energy: -15.445 flat angles C4'-P-C4' energy: -16.130 flat angles P-C4'-P energy: -11.638 tors. eta vs tors. theta energy: -22.380 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: 8 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -179.526925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.526925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.526925 (E_RNA) where: Base-Base interactions energy: -108.412 where: short stacking energy: -61.694 Base-Backbone interact. energy: -0.006 local terms energy: -71.108915 where: bonds (distance) C4'-P energy: -11.752 bonds (distance) P-C4' energy: -16.873 flat angles C4'-P-C4' energy: -13.287 flat angles P-C4'-P energy: -13.061 tors. eta vs tors. theta energy: -16.136 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: 1 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -126.741662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.741662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.741662 (E_RNA) where: Base-Base interactions energy: -64.707 where: short stacking energy: -53.374 Base-Backbone interact. energy: -0.004 local terms energy: -62.030077 where: bonds (distance) C4'-P energy: -12.480 bonds (distance) P-C4' energy: -17.439 flat angles C4'-P-C4' energy: -12.851 flat angles P-C4'-P energy: -7.981 tors. eta vs tors. theta energy: -11.278 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: 4 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -106.461157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.461157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.461157 (E_RNA) where: Base-Base interactions energy: -45.074 where: short stacking energy: -36.628 Base-Backbone interact. energy: -0.086 local terms energy: -61.301448 where: bonds (distance) C4'-P energy: -15.960 bonds (distance) P-C4' energy: -15.311 flat angles C4'-P-C4' energy: -13.012 flat angles P-C4'-P energy: -9.760 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: 5, replica: 7 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -100.239299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.239299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.239299 (E_RNA) where: Base-Base interactions energy: -43.009 where: short stacking energy: -43.009 Base-Backbone interact. energy: -0.154 local terms energy: -57.076061 where: bonds (distance) C4'-P energy: -9.167 bonds (distance) P-C4' energy: -15.439 flat angles C4'-P-C4' energy: -15.030 flat angles P-C4'-P energy: -8.274 tors. eta vs tors. theta energy: -9.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -104.761085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.761085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.761085 (E_RNA) where: Base-Base interactions energy: -43.368 where: short stacking energy: -36.616 Base-Backbone interact. energy: -0.138 local terms energy: -61.254721 where: bonds (distance) C4'-P energy: -11.953 bonds (distance) P-C4' energy: -17.013 flat angles C4'-P-C4' energy: -15.425 flat angles P-C4'-P energy: -6.501 tors. eta vs tors. theta energy: -10.363 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: 7, replica: 9 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -90.060150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.060150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.060150 (E_RNA) where: Base-Base interactions energy: -29.269 where: short stacking energy: -28.165 Base-Backbone interact. energy: -0.261 local terms energy: -60.530006 where: bonds (distance) C4'-P energy: -14.815 bonds (distance) P-C4' energy: -17.150 flat angles C4'-P-C4' energy: -14.969 flat angles P-C4'-P energy: -10.335 tors. eta vs tors. theta energy: -3.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -86.025049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.025049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.025049 (E_RNA) where: Base-Base interactions energy: -27.834 where: short stacking energy: -22.774 Base-Backbone interact. energy: 0.130 local terms energy: -58.321202 where: bonds (distance) C4'-P energy: -12.414 bonds (distance) P-C4' energy: -17.436 flat angles C4'-P-C4' energy: -10.239 flat angles P-C4'-P energy: -14.261 tors. eta vs tors. theta energy: -3.971 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: 221 Temperature: 1.300000 Total energy: -93.348091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.348091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.348091 (E_RNA) where: Base-Base interactions energy: -38.228 where: short stacking energy: -34.784 Base-Backbone interact. energy: -0.181 local terms energy: -54.939310 where: bonds (distance) C4'-P energy: -13.656 bonds (distance) P-C4' energy: -17.855 flat angles C4'-P-C4' energy: -13.543 flat angles P-C4'-P energy: -8.249 tors. eta vs tors. theta energy: -1.637 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: 10, replica: 10 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -71.435167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.435167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.435167 (E_RNA) where: Base-Base interactions energy: -21.967 where: short stacking energy: -14.857 Base-Backbone interact. energy: 1.205 local terms energy: -50.673421 where: bonds (distance) C4'-P energy: -14.016 bonds (distance) P-C4' energy: -10.820 flat angles C4'-P-C4' energy: -16.235 flat angles P-C4'-P energy: -7.686 tors. eta vs tors. theta energy: -1.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -207.017829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.017829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.017829 (E_RNA) where: Base-Base interactions energy: -129.919 where: short stacking energy: -78.371 Base-Backbone interact. energy: -0.083 local terms energy: -77.015800 where: bonds (distance) C4'-P energy: -13.108 bonds (distance) P-C4' energy: -15.450 flat angles C4'-P-C4' energy: -16.635 flat angles P-C4'-P energy: -12.799 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: 2, replica: 8 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -172.027257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.027257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.027257 (E_RNA) where: Base-Base interactions energy: -103.568 where: short stacking energy: -54.678 Base-Backbone interact. energy: -0.452 local terms energy: -68.006673 where: bonds (distance) C4'-P energy: -14.861 bonds (distance) P-C4' energy: -14.123 flat angles C4'-P-C4' energy: -12.571 flat angles P-C4'-P energy: -13.864 tors. eta vs tors. theta energy: -12.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -134.394012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.394012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.394012 (E_RNA) where: Base-Base interactions energy: -66.463 where: short stacking energy: -48.201 Base-Backbone interact. energy: -0.872 local terms energy: -67.058808 where: bonds (distance) C4'-P energy: -15.648 bonds (distance) P-C4' energy: -16.562 flat angles C4'-P-C4' energy: -16.948 flat angles P-C4'-P energy: -8.607 tors. eta vs tors. theta energy: -9.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -120.760842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.760842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.760842 (E_RNA) where: Base-Base interactions energy: -60.005 where: short stacking energy: -37.153 Base-Backbone interact. energy: -0.552 local terms energy: -60.203485 where: bonds (distance) C4'-P energy: -13.055 bonds (distance) P-C4' energy: -15.459 flat angles C4'-P-C4' energy: -15.199 flat angles P-C4'-P energy: -8.609 tors. eta vs tors. theta energy: -7.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -101.866550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.866550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.866550 (E_RNA) where: Base-Base interactions energy: -36.782 where: short stacking energy: -36.782 Base-Backbone interact. energy: -0.080 local terms energy: -65.004654 where: bonds (distance) C4'-P energy: -15.131 bonds (distance) P-C4' energy: -16.610 flat angles C4'-P-C4' energy: -16.450 flat angles P-C4'-P energy: -9.199 tors. eta vs tors. theta energy: -7.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -107.553029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.553029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.553029 (E_RNA) where: Base-Base interactions energy: -44.697 where: short stacking energy: -34.770 Base-Backbone interact. energy: -0.342 local terms energy: -62.514149 where: bonds (distance) C4'-P energy: -15.933 bonds (distance) P-C4' energy: -15.850 flat angles C4'-P-C4' energy: -13.224 flat angles P-C4'-P energy: -7.494 tors. eta vs tors. theta energy: -10.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -86.256513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.256513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.256513 (E_RNA) where: Base-Base interactions energy: -34.843 where: short stacking energy: -32.670 Base-Backbone interact. energy: -0.208 local terms energy: -51.204872 where: bonds (distance) C4'-P energy: -14.057 bonds (distance) P-C4' energy: -10.509 flat angles C4'-P-C4' energy: -14.314 flat angles P-C4'-P energy: -8.163 tors. eta vs tors. theta energy: -4.162 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: 5 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -84.727113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.727113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.727113 (E_RNA) where: Base-Base interactions energy: -33.795 where: short stacking energy: -29.141 Base-Backbone interact. energy: -0.170 local terms energy: -50.762298 where: bonds (distance) C4'-P energy: -12.384 bonds (distance) P-C4' energy: -14.444 flat angles C4'-P-C4' energy: -12.193 flat angles P-C4'-P energy: -5.342 tors. eta vs tors. theta energy: -6.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -83.099986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.099986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.099986 (E_RNA) where: Base-Base interactions energy: -28.363 where: short stacking energy: -28.363 Base-Backbone interact. energy: 2.318 local terms energy: -57.054724 where: bonds (distance) C4'-P energy: -15.109 bonds (distance) P-C4' energy: -15.286 flat angles C4'-P-C4' energy: -13.449 flat angles P-C4'-P energy: -11.746 tors. eta vs tors. theta energy: -1.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -80.022298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.022298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.022298 (E_RNA) where: Base-Base interactions energy: -25.345 where: short stacking energy: -22.821 Base-Backbone interact. energy: -0.015 local terms energy: -54.661919 where: bonds (distance) C4'-P energy: -13.916 bonds (distance) P-C4' energy: -14.237 flat angles C4'-P-C4' energy: -11.768 flat angles P-C4'-P energy: -9.328 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: 2 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -202.404862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.404862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.404862 (E_RNA) where: Base-Base interactions energy: -128.897 where: short stacking energy: -64.927 Base-Backbone interact. energy: -0.156 local terms energy: -73.351096 where: bonds (distance) C4'-P energy: -17.059 bonds (distance) P-C4' energy: -15.477 flat angles C4'-P-C4' energy: -12.566 flat angles P-C4'-P energy: -11.873 tors. eta vs tors. theta energy: -16.375 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: 8 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -180.701454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.701454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.701454 (E_RNA) where: Base-Base interactions energy: -105.401 where: short stacking energy: -58.064 Base-Backbone interact. energy: -0.931 local terms energy: -74.369839 where: bonds (distance) C4'-P energy: -13.853 bonds (distance) P-C4' energy: -15.318 flat angles C4'-P-C4' energy: -17.361 flat angles P-C4'-P energy: -12.188 tors. eta vs tors. theta energy: -15.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -140.378192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.378192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.378192 (E_RNA) where: Base-Base interactions energy: -70.868 where: short stacking energy: -60.693 Base-Backbone interact. energy: -0.008 local terms energy: -69.502220 where: bonds (distance) C4'-P energy: -16.314 bonds (distance) P-C4' energy: -13.179 flat angles C4'-P-C4' energy: -15.171 flat angles P-C4'-P energy: -9.033 tors. eta vs tors. theta energy: -15.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -123.248561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.248561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.248561 (E_RNA) where: Base-Base interactions energy: -65.161 where: short stacking energy: -41.485 Base-Backbone interact. energy: -0.090 local terms energy: -57.997295 where: bonds (distance) C4'-P energy: -13.598 bonds (distance) P-C4' energy: -13.346 flat angles C4'-P-C4' energy: -14.259 flat angles P-C4'-P energy: -8.561 tors. eta vs tors. theta energy: -8.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -106.471404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.471404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.471404 (E_RNA) where: Base-Base interactions energy: -50.123 where: short stacking energy: -33.056 Base-Backbone interact. energy: -0.273 local terms energy: -56.075744 where: bonds (distance) C4'-P energy: -13.494 bonds (distance) P-C4' energy: -14.787 flat angles C4'-P-C4' energy: -13.079 flat angles P-C4'-P energy: -11.488 tors. eta vs tors. theta energy: -3.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -89.484290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.484290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.484290 (E_RNA) where: Base-Base interactions energy: -43.747 where: short stacking energy: -43.747 Base-Backbone interact. energy: -0.113 local terms energy: -45.623763 where: bonds (distance) C4'-P energy: -13.626 bonds (distance) P-C4' energy: -16.663 flat angles C4'-P-C4' energy: -8.492 flat angles P-C4'-P energy: -3.994 tors. eta vs tors. theta energy: -2.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -84.807773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.807773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.807773 (E_RNA) where: Base-Base interactions energy: -34.204 where: short stacking energy: -31.385 Base-Backbone interact. energy: -1.213 local terms energy: -49.391512 where: bonds (distance) C4'-P energy: -12.211 bonds (distance) P-C4' energy: -16.224 flat angles C4'-P-C4' energy: -13.690 flat angles P-C4'-P energy: -6.167 tors. eta vs tors. theta energy: -1.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -85.956208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.956208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.956208 (E_RNA) where: Base-Base interactions energy: -36.790 where: short stacking energy: -32.844 Base-Backbone interact. energy: -0.936 local terms energy: -48.229830 where: bonds (distance) C4'-P energy: -15.705 bonds (distance) P-C4' energy: -10.549 flat angles C4'-P-C4' energy: -8.281 flat angles P-C4'-P energy: -7.691 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: 9, replica: 5 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -81.186111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.186111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.186111 (E_RNA) where: Base-Base interactions energy: -25.816 where: short stacking energy: -24.671 Base-Backbone interact. energy: -0.577 local terms energy: -54.792984 where: bonds (distance) C4'-P energy: -15.374 bonds (distance) P-C4' energy: -15.985 flat angles C4'-P-C4' energy: -14.610 flat angles P-C4'-P energy: -6.297 tors. eta vs tors. theta energy: -2.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -76.163371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.163371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.163371 (E_RNA) where: Base-Base interactions energy: -31.333 where: short stacking energy: -23.485 Base-Backbone interact. energy: 0.111 local terms energy: -44.941250 where: bonds (distance) C4'-P energy: -9.217 bonds (distance) P-C4' energy: -13.599 flat angles C4'-P-C4' energy: -13.054 flat angles P-C4'-P energy: -5.790 tors. eta vs tors. theta energy: -3.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -199.120971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.120971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.120971 (E_RNA) where: Base-Base interactions energy: -118.979 where: short stacking energy: -69.137 Base-Backbone interact. energy: -0.076 local terms energy: -80.065695 where: bonds (distance) C4'-P energy: -15.998 bonds (distance) P-C4' energy: -17.949 flat angles C4'-P-C4' energy: -15.756 flat angles P-C4'-P energy: -12.724 tors. eta vs tors. theta energy: -17.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -205.240277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.240277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.240277 (E_RNA) where: Base-Base interactions energy: -126.515 where: short stacking energy: -65.881 Base-Backbone interact. energy: -0.556 local terms energy: -78.168749 where: bonds (distance) C4'-P energy: -15.341 bonds (distance) P-C4' energy: -18.715 flat angles C4'-P-C4' energy: -14.162 flat angles P-C4'-P energy: -9.789 tors. eta vs tors. theta energy: -20.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -156.926447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.926447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.926447 (E_RNA) where: Base-Base interactions energy: -82.851 where: short stacking energy: -61.947 Base-Backbone interact. energy: -0.003 local terms energy: -74.072445 where: bonds (distance) C4'-P energy: -14.971 bonds (distance) P-C4' energy: -12.179 flat angles C4'-P-C4' energy: -16.071 flat angles P-C4'-P energy: -10.841 tors. eta vs tors. theta energy: -20.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -131.676814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.676814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.676814 (E_RNA) where: Base-Base interactions energy: -65.365 where: short stacking energy: -44.721 Base-Backbone interact. energy: -0.296 local terms energy: -66.015559 where: bonds (distance) C4'-P energy: -15.886 bonds (distance) P-C4' energy: -14.123 flat angles C4'-P-C4' energy: -13.965 flat angles P-C4'-P energy: -11.765 tors. eta vs tors. theta energy: -10.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -110.062762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.062762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.062762 (E_RNA) where: Base-Base interactions energy: -49.459 where: short stacking energy: -39.373 Base-Backbone interact. energy: 0.503 local terms energy: -61.107168 where: bonds (distance) C4'-P energy: -13.341 bonds (distance) P-C4' energy: -19.159 flat angles C4'-P-C4' energy: -13.614 flat angles P-C4'-P energy: -8.816 tors. eta vs tors. theta energy: -6.176 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: 6, replica: 9 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -87.235240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.235240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.235240 (E_RNA) where: Base-Base interactions energy: -32.956 where: short stacking energy: -32.956 Base-Backbone interact. energy: -0.257 local terms energy: -54.022990 where: bonds (distance) C4'-P energy: -14.007 bonds (distance) P-C4' energy: -15.917 flat angles C4'-P-C4' energy: -11.009 flat angles P-C4'-P energy: -8.945 tors. eta vs tors. theta energy: -4.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -93.604042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.604042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.604042 (E_RNA) where: Base-Base interactions energy: -36.448 where: short stacking energy: -36.183 Base-Backbone interact. energy: -0.081 local terms energy: -57.075102 where: bonds (distance) C4'-P energy: -15.850 bonds (distance) P-C4' energy: -14.637 flat angles C4'-P-C4' energy: -14.172 flat angles P-C4'-P energy: -3.792 tors. eta vs tors. theta energy: -8.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -96.806089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.806089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.806089 (E_RNA) where: Base-Base interactions energy: -42.828 where: short stacking energy: -42.828 Base-Backbone interact. energy: -0.002 local terms energy: -53.976439 where: bonds (distance) C4'-P energy: -13.046 bonds (distance) P-C4' energy: -14.048 flat angles C4'-P-C4' energy: -10.784 flat angles P-C4'-P energy: -6.826 tors. eta vs tors. theta energy: -9.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -72.058288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.058288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.058288 (E_RNA) where: Base-Base interactions energy: -24.306 where: short stacking energy: -17.572 Base-Backbone interact. energy: -0.143 local terms energy: -47.608942 where: bonds (distance) C4'-P energy: -14.604 bonds (distance) P-C4' energy: -16.246 flat angles C4'-P-C4' energy: -12.958 flat angles P-C4'-P energy: -5.302 tors. eta vs tors. theta energy: 1.501 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: 5 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -79.291130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.291130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.291130 (E_RNA) where: Base-Base interactions energy: -29.354 where: short stacking energy: -30.293 Base-Backbone interact. energy: -0.055 local terms energy: -49.882325 where: bonds (distance) C4'-P energy: -7.379 bonds (distance) P-C4' energy: -14.709 flat angles C4'-P-C4' energy: -14.497 flat angles P-C4'-P energy: -8.378 tors. eta vs tors. theta energy: -4.919 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: 8 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -196.048262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.048262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.048262 (E_RNA) where: Base-Base interactions energy: -125.891 where: short stacking energy: -54.705 Base-Backbone interact. energy: -0.181 local terms energy: -69.976163 where: bonds (distance) C4'-P energy: -12.558 bonds (distance) P-C4' energy: -17.350 flat angles C4'-P-C4' energy: -15.421 flat angles P-C4'-P energy: -11.709 tors. eta vs tors. theta energy: -12.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -200.627829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.627829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.627829 (E_RNA) where: Base-Base interactions energy: -125.741 where: short stacking energy: -64.815 Base-Backbone interact. energy: -0.119 local terms energy: -74.768440 where: bonds (distance) C4'-P energy: -12.666 bonds (distance) P-C4' energy: -16.040 flat angles C4'-P-C4' energy: -15.665 flat angles P-C4'-P energy: -8.490 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: 3, replica: 4 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -122.334207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.334207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.334207 (E_RNA) where: Base-Base interactions energy: -52.764 where: short stacking energy: -50.756 Base-Backbone interact. energy: -0.008 local terms energy: -69.562033 where: bonds (distance) C4'-P energy: -15.009 bonds (distance) P-C4' energy: -16.709 flat angles C4'-P-C4' energy: -15.476 flat angles P-C4'-P energy: -9.093 tors. eta vs tors. theta energy: -13.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -110.455564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.455564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.455564 (E_RNA) where: Base-Base interactions energy: -49.419 where: short stacking energy: -49.419 Base-Backbone interact. energy: -0.010 local terms energy: -61.027103 where: bonds (distance) C4'-P energy: -13.841 bonds (distance) P-C4' energy: -17.874 flat angles C4'-P-C4' energy: -13.572 flat angles P-C4'-P energy: -6.181 tors. eta vs tors. theta energy: -9.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -109.112782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.112782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.112782 (E_RNA) where: Base-Base interactions energy: -48.298 where: short stacking energy: -27.901 Base-Backbone interact. energy: -0.115 local terms energy: -60.699672 where: bonds (distance) C4'-P energy: -12.425 bonds (distance) P-C4' energy: -16.188 flat angles C4'-P-C4' energy: -9.695 flat angles P-C4'-P energy: -10.770 tors. eta vs tors. theta energy: -11.621 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: 225 Temperature: 1.150000 Total energy: -83.816665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.816665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.816665 (E_RNA) where: Base-Base interactions energy: -30.130 where: short stacking energy: -29.877 Base-Backbone interact. energy: -0.126 local terms energy: -53.560244 where: bonds (distance) C4'-P energy: -9.585 bonds (distance) P-C4' energy: -14.080 flat angles C4'-P-C4' energy: -15.345 flat angles P-C4'-P energy: -8.172 tors. eta vs tors. theta energy: -6.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -110.037839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.037839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.037839 (E_RNA) where: Base-Base interactions energy: -42.042 where: short stacking energy: -40.461 Base-Backbone interact. energy: -0.081 local terms energy: -67.915074 where: bonds (distance) C4'-P energy: -13.047 bonds (distance) P-C4' energy: -17.862 flat angles C4'-P-C4' energy: -15.942 flat angles P-C4'-P energy: -10.234 tors. eta vs tors. theta energy: -10.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -82.805842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.805842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.805842 (E_RNA) where: Base-Base interactions energy: -28.361 where: short stacking energy: -28.348 Base-Backbone interact. energy: -0.053 local terms energy: -54.392434 where: bonds (distance) C4'-P energy: -12.786 bonds (distance) P-C4' energy: -17.062 flat angles C4'-P-C4' energy: -6.069 flat angles P-C4'-P energy: -10.773 tors. eta vs tors. theta energy: -7.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -86.960175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.960175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.960175 (E_RNA) where: Base-Base interactions energy: -29.285 where: short stacking energy: -29.285 Base-Backbone interact. energy: -0.192 local terms energy: -57.482831 where: bonds (distance) C4'-P energy: -13.887 bonds (distance) P-C4' energy: -16.770 flat angles C4'-P-C4' energy: -13.936 flat angles P-C4'-P energy: -8.556 tors. eta vs tors. theta energy: -4.333 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: 10, replica: 5 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -79.070502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.070502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.070502 (E_RNA) where: Base-Base interactions energy: -29.898 where: short stacking energy: -28.790 Base-Backbone interact. energy: -0.153 local terms energy: -49.019154 where: bonds (distance) C4'-P energy: -11.078 bonds (distance) P-C4' energy: -16.171 flat angles C4'-P-C4' energy: -7.970 flat angles P-C4'-P energy: -8.917 tors. eta vs tors. theta energy: -4.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -207.705403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.705403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.705403 (E_RNA) where: Base-Base interactions energy: -127.076 where: short stacking energy: -64.751 Base-Backbone interact. energy: -1.732 local terms energy: -78.897929 where: bonds (distance) C4'-P energy: -17.291 bonds (distance) P-C4' energy: -17.460 flat angles C4'-P-C4' energy: -15.469 flat angles P-C4'-P energy: -9.188 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: 2, replica: 8 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -195.461412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.461412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.461412 (E_RNA) where: Base-Base interactions energy: -122.466 where: short stacking energy: -64.770 Base-Backbone interact. energy: -0.660 local terms energy: -72.335989 where: bonds (distance) C4'-P energy: -11.718 bonds (distance) P-C4' energy: -13.426 flat angles C4'-P-C4' energy: -17.469 flat angles P-C4'-P energy: -13.626 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: 3, replica: 4 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -118.959311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.959311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.959311 (E_RNA) where: Base-Base interactions energy: -58.299 where: short stacking energy: -53.750 Base-Backbone interact. energy: -0.054 local terms energy: -60.605695 where: bonds (distance) C4'-P energy: -11.193 bonds (distance) P-C4' energy: -15.537 flat angles C4'-P-C4' energy: -12.993 flat angles P-C4'-P energy: -10.465 tors. eta vs tors. theta energy: -10.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -112.535675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.535675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.535675 (E_RNA) where: Base-Base interactions energy: -46.710 where: short stacking energy: -46.710 Base-Backbone interact. energy: 0.300 local terms energy: -66.125601 where: bonds (distance) C4'-P energy: -16.127 bonds (distance) P-C4' energy: -14.756 flat angles C4'-P-C4' energy: -15.440 flat angles P-C4'-P energy: -11.567 tors. eta vs tors. theta energy: -8.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -116.295240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.295240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.295240 (E_RNA) where: Base-Base interactions energy: -52.308 where: short stacking energy: -49.880 Base-Backbone interact. energy: 1.714 local terms energy: -65.701822 where: bonds (distance) C4'-P energy: -15.175 bonds (distance) P-C4' energy: -16.259 flat angles C4'-P-C4' energy: -13.151 flat angles P-C4'-P energy: -13.108 tors. eta vs tors. theta energy: -8.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -106.908811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.908811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.908811 (E_RNA) where: Base-Base interactions energy: -43.558 where: short stacking energy: -41.706 Base-Backbone interact. energy: 0.453 local terms energy: -63.803539 where: bonds (distance) C4'-P energy: -11.433 bonds (distance) P-C4' energy: -15.311 flat angles C4'-P-C4' energy: -15.398 flat angles P-C4'-P energy: -12.174 tors. eta vs tors. theta energy: -9.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -92.478463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.478463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.478463 (E_RNA) where: Base-Base interactions energy: -40.755 where: short stacking energy: -25.972 Base-Backbone interact. energy: -0.361 local terms energy: -51.361760 where: bonds (distance) C4'-P energy: -14.413 bonds (distance) P-C4' energy: -13.147 flat angles C4'-P-C4' energy: -15.266 flat angles P-C4'-P energy: -7.130 tors. eta vs tors. theta energy: -1.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -88.277582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.277582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.277582 (E_RNA) where: Base-Base interactions energy: -38.332 where: short stacking energy: -30.822 Base-Backbone interact. energy: -0.089 local terms energy: -49.856290 where: bonds (distance) C4'-P energy: -12.943 bonds (distance) P-C4' energy: -7.430 flat angles C4'-P-C4' energy: -9.890 flat angles P-C4'-P energy: -10.237 tors. eta vs tors. theta energy: -9.356 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: 5 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -86.894094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.894094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.894094 (E_RNA) where: Base-Base interactions energy: -30.550 where: short stacking energy: -30.065 Base-Backbone interact. energy: -0.285 local terms energy: -56.059848 where: bonds (distance) C4'-P energy: -15.540 bonds (distance) P-C4' energy: -14.518 flat angles C4'-P-C4' energy: -11.182 flat angles P-C4'-P energy: -8.932 tors. eta vs tors. theta energy: -5.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -77.406380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.406380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.406380 (E_RNA) where: Base-Base interactions energy: -22.799 where: short stacking energy: -22.799 Base-Backbone interact. energy: 0.133 local terms energy: -54.740999 where: bonds (distance) C4'-P energy: -17.344 bonds (distance) P-C4' energy: -13.241 flat angles C4'-P-C4' energy: -12.684 flat angles P-C4'-P energy: -7.574 tors. eta vs tors. theta energy: -3.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -196.378127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.378127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.378127 (E_RNA) where: Base-Base interactions energy: -117.327 where: short stacking energy: -69.275 Base-Backbone interact. energy: -0.027 local terms energy: -79.024418 where: bonds (distance) C4'-P energy: -16.922 bonds (distance) P-C4' energy: -16.914 flat angles C4'-P-C4' energy: -15.274 flat angles P-C4'-P energy: -9.907 tors. eta vs tors. theta energy: -20.008 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: 8 ===================================== Write number: 227 Temperature: 0.950000 Total energy: -191.265570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.265570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.265570 (E_RNA) where: Base-Base interactions energy: -119.845 where: short stacking energy: -63.116 Base-Backbone interact. energy: -0.070 local terms energy: -71.350786 where: bonds (distance) C4'-P energy: -12.442 bonds (distance) P-C4' energy: -17.486 flat angles C4'-P-C4' energy: -16.708 flat angles P-C4'-P energy: -12.050 tors. eta vs tors. theta energy: -12.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -122.579458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.579458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.579458 (E_RNA) where: Base-Base interactions energy: -53.167 where: short stacking energy: -37.736 Base-Backbone interact. energy: -0.000 local terms energy: -69.411998 where: bonds (distance) C4'-P energy: -15.485 bonds (distance) P-C4' energy: -18.479 flat angles C4'-P-C4' energy: -16.343 flat angles P-C4'-P energy: -6.134 tors. eta vs tors. theta energy: -12.971 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: 1 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -103.327517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.327517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.327517 (E_RNA) where: Base-Base interactions energy: -45.753 where: short stacking energy: -45.753 Base-Backbone interact. energy: -0.017 local terms energy: -57.557774 where: bonds (distance) C4'-P energy: -11.650 bonds (distance) P-C4' energy: -14.570 flat angles C4'-P-C4' energy: -13.645 flat angles P-C4'-P energy: -9.114 tors. eta vs tors. theta energy: -8.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -102.267563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.267563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.267563 (E_RNA) where: Base-Base interactions energy: -40.961 where: short stacking energy: -40.961 Base-Backbone interact. energy: -0.030 local terms energy: -61.276529 where: bonds (distance) C4'-P energy: -14.694 bonds (distance) P-C4' energy: -14.801 flat angles C4'-P-C4' energy: -14.732 flat angles P-C4'-P energy: -7.108 tors. eta vs tors. theta energy: -9.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -102.955057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.955057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.955057 (E_RNA) where: Base-Base interactions energy: -42.935 where: short stacking energy: -42.935 Base-Backbone interact. energy: -0.030 local terms energy: -59.990022 where: bonds (distance) C4'-P energy: -13.329 bonds (distance) P-C4' energy: -15.050 flat angles C4'-P-C4' energy: -12.119 flat angles P-C4'-P energy: -7.997 tors. eta vs tors. theta energy: -11.494 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: 10 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -89.815420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.815420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.815420 (E_RNA) where: Base-Base interactions energy: -47.075 where: short stacking energy: -30.897 Base-Backbone interact. energy: 0.397 local terms energy: -43.137563 where: bonds (distance) C4'-P energy: -12.584 bonds (distance) P-C4' energy: -10.854 flat angles C4'-P-C4' energy: -13.110 flat angles P-C4'-P energy: -1.540 tors. eta vs tors. theta energy: -5.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -84.787132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.787132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.787132 (E_RNA) where: Base-Base interactions energy: -34.028 where: short stacking energy: -32.961 Base-Backbone interact. energy: -0.149 local terms energy: -50.610617 where: bonds (distance) C4'-P energy: -10.775 bonds (distance) P-C4' energy: -14.380 flat angles C4'-P-C4' energy: -6.572 flat angles P-C4'-P energy: -8.521 tors. eta vs tors. theta energy: -10.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -83.403439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.403439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.403439 (E_RNA) where: Base-Base interactions energy: -33.874 where: short stacking energy: -33.874 Base-Backbone interact. energy: -0.082 local terms energy: -49.447107 where: bonds (distance) C4'-P energy: -9.967 bonds (distance) P-C4' energy: -14.625 flat angles C4'-P-C4' energy: -13.662 flat angles P-C4'-P energy: -1.877 tors. eta vs tors. theta energy: -9.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -79.185277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.185277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.185277 (E_RNA) where: Base-Base interactions energy: -34.285 where: short stacking energy: -29.997 Base-Backbone interact. energy: -0.060 local terms energy: -44.840022 where: bonds (distance) C4'-P energy: -14.459 bonds (distance) P-C4' energy: -13.166 flat angles C4'-P-C4' energy: -10.739 flat angles P-C4'-P energy: -5.931 tors. eta vs tors. theta energy: -0.544 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: 1, replica: 2 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -191.834327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.834327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.834327 (E_RNA) where: Base-Base interactions energy: -115.071 where: short stacking energy: -70.318 Base-Backbone interact. energy: -0.006 local terms energy: -76.757328 where: bonds (distance) C4'-P energy: -14.079 bonds (distance) P-C4' energy: -13.111 flat angles C4'-P-C4' energy: -17.963 flat angles P-C4'-P energy: -10.519 tors. eta vs tors. theta energy: -21.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -190.921386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.921386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.921386 (E_RNA) where: Base-Base interactions energy: -118.948 where: short stacking energy: -65.048 Base-Backbone interact. energy: -0.000 local terms energy: -71.972588 where: bonds (distance) C4'-P energy: -14.708 bonds (distance) P-C4' energy: -14.415 flat angles C4'-P-C4' energy: -15.021 flat angles P-C4'-P energy: -10.864 tors. eta vs tors. theta energy: -16.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -106.674071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.674071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.674071 (E_RNA) where: Base-Base interactions energy: -45.640 where: short stacking energy: -44.414 Base-Backbone interact. energy: -0.111 local terms energy: -60.923323 where: bonds (distance) C4'-P energy: -15.820 bonds (distance) P-C4' energy: -15.522 flat angles C4'-P-C4' energy: -13.049 flat angles P-C4'-P energy: -9.185 tors. eta vs tors. theta energy: -7.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -116.431994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.431994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.431994 (E_RNA) where: Base-Base interactions energy: -48.422 where: short stacking energy: -45.346 Base-Backbone interact. energy: -0.044 local terms energy: -67.965289 where: bonds (distance) C4'-P energy: -15.651 bonds (distance) P-C4' energy: -16.016 flat angles C4'-P-C4' energy: -13.382 flat angles P-C4'-P energy: -10.095 tors. eta vs tors. theta energy: -12.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -109.638562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.638562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.638562 (E_RNA) where: Base-Base interactions energy: -50.408 where: short stacking energy: -49.431 Base-Backbone interact. energy: -1.092 local terms energy: -58.137863 where: bonds (distance) C4'-P energy: -5.474 bonds (distance) P-C4' energy: -14.768 flat angles C4'-P-C4' energy: -15.173 flat angles P-C4'-P energy: -10.651 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: 6, replica: 9 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -108.436213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.436213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.436213 (E_RNA) where: Base-Base interactions energy: -55.982 where: short stacking energy: -42.535 Base-Backbone interact. energy: -0.107 local terms energy: -52.347395 where: bonds (distance) C4'-P energy: -13.350 bonds (distance) P-C4' energy: -13.214 flat angles C4'-P-C4' energy: -10.523 flat angles P-C4'-P energy: -4.773 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: 7, replica: 10 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -87.828639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.828639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.828639 (E_RNA) where: Base-Base interactions energy: -34.954 where: short stacking energy: -34.954 Base-Backbone interact. energy: -0.093 local terms energy: -52.781961 where: bonds (distance) C4'-P energy: -15.528 bonds (distance) P-C4' energy: -13.819 flat angles C4'-P-C4' energy: -12.672 flat angles P-C4'-P energy: -4.304 tors. eta vs tors. theta energy: -6.459 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: 8, replica: 5 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -84.763872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.763872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.763872 (E_RNA) where: Base-Base interactions energy: -37.625 where: short stacking energy: -29.932 Base-Backbone interact. energy: 0.759 local terms energy: -47.897398 where: bonds (distance) C4'-P energy: -11.442 bonds (distance) P-C4' energy: -16.675 flat angles C4'-P-C4' energy: -9.780 flat angles P-C4'-P energy: -9.211 tors. eta vs tors. theta energy: -0.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -85.677239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.677239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.677239 (E_RNA) where: Base-Base interactions energy: -37.717 where: short stacking energy: -23.225 Base-Backbone interact. energy: -0.221 local terms energy: -47.739306 where: bonds (distance) C4'-P energy: -10.893 bonds (distance) P-C4' energy: -16.908 flat angles C4'-P-C4' energy: -13.180 flat angles P-C4'-P energy: -6.435 tors. eta vs tors. theta energy: -0.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -79.685004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.685004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.685004 (E_RNA) where: Base-Base interactions energy: -22.614 where: short stacking energy: -22.714 Base-Backbone interact. energy: -0.093 local terms energy: -56.978242 where: bonds (distance) C4'-P energy: -10.142 bonds (distance) P-C4' energy: -18.616 flat angles C4'-P-C4' energy: -11.810 flat angles P-C4'-P energy: -11.483 tors. eta vs tors. theta energy: -4.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -192.074851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.074851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.074851 (E_RNA) where: Base-Base interactions energy: -118.837 where: short stacking energy: -68.129 Base-Backbone interact. energy: -0.340 local terms energy: -72.898133 where: bonds (distance) C4'-P energy: -14.119 bonds (distance) P-C4' energy: -12.436 flat angles C4'-P-C4' energy: -16.123 flat angles P-C4'-P energy: -11.903 tors. eta vs tors. theta energy: -18.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -192.397082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.397082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.397082 (E_RNA) where: Base-Base interactions energy: -116.127 where: short stacking energy: -63.881 Base-Backbone interact. energy: -2.587 local terms energy: -73.683267 where: bonds (distance) C4'-P energy: -15.772 bonds (distance) P-C4' energy: -14.800 flat angles C4'-P-C4' energy: -13.718 flat angles P-C4'-P energy: -11.233 tors. eta vs tors. theta energy: -18.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -113.187193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.187193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.187193 (E_RNA) where: Base-Base interactions energy: -48.472 where: short stacking energy: -48.472 Base-Backbone interact. energy: -0.105 local terms energy: -64.610827 where: bonds (distance) C4'-P energy: -13.665 bonds (distance) P-C4' energy: -15.677 flat angles C4'-P-C4' energy: -15.040 flat angles P-C4'-P energy: -5.975 tors. eta vs tors. theta energy: -14.254 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: 4, replica: 4 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -111.191870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.191870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.191870 (E_RNA) where: Base-Base interactions energy: -50.070 where: short stacking energy: -50.070 Base-Backbone interact. energy: -0.007 local terms energy: -61.115297 where: bonds (distance) C4'-P energy: -11.772 bonds (distance) P-C4' energy: -10.672 flat angles C4'-P-C4' energy: -15.678 flat angles P-C4'-P energy: -12.168 tors. eta vs tors. theta energy: -10.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -129.019372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.019372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.019372 (E_RNA) where: Base-Base interactions energy: -66.337 where: short stacking energy: -37.473 Base-Backbone interact. energy: -0.055 local terms energy: -62.627944 where: bonds (distance) C4'-P energy: -17.062 bonds (distance) P-C4' energy: -16.541 flat angles C4'-P-C4' energy: -12.478 flat angles P-C4'-P energy: -6.170 tors. eta vs tors. theta energy: -10.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -100.631440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.631440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.631440 (E_RNA) where: Base-Base interactions energy: -41.013 where: short stacking energy: -40.569 Base-Backbone interact. energy: 0.770 local terms energy: -60.388754 where: bonds (distance) C4'-P energy: -11.573 bonds (distance) P-C4' energy: -18.098 flat angles C4'-P-C4' energy: -14.319 flat angles P-C4'-P energy: -7.115 tors. eta vs tors. theta energy: -9.284 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: 9 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -99.753708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.753708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.753708 (E_RNA) where: Base-Base interactions energy: -42.440 where: short stacking energy: -35.730 Base-Backbone interact. energy: -0.324 local terms energy: -56.990254 where: bonds (distance) C4'-P energy: -15.080 bonds (distance) P-C4' energy: -15.302 flat angles C4'-P-C4' energy: -12.387 flat angles P-C4'-P energy: -9.608 tors. eta vs tors. theta energy: -4.613 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: 7 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -84.973556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.973556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.973556 (E_RNA) where: Base-Base interactions energy: -35.126 where: short stacking energy: -34.481 Base-Backbone interact. energy: -0.101 local terms energy: -49.746616 where: bonds (distance) C4'-P energy: -7.937 bonds (distance) P-C4' energy: -13.642 flat angles C4'-P-C4' energy: -13.221 flat angles P-C4'-P energy: -9.482 tors. eta vs tors. theta energy: -5.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -80.430622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.430622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.430622 (E_RNA) where: Base-Base interactions energy: -28.707 where: short stacking energy: -26.294 Base-Backbone interact. energy: 0.171 local terms energy: -51.894319 where: bonds (distance) C4'-P energy: -11.159 bonds (distance) P-C4' energy: -13.504 flat angles C4'-P-C4' energy: -14.672 flat angles P-C4'-P energy: -7.464 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: 10, replica: 6 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -74.712339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.712339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.712339 (E_RNA) where: Base-Base interactions energy: -27.902 where: short stacking energy: -21.857 Base-Backbone interact. energy: -0.891 local terms energy: -45.918969 where: bonds (distance) C4'-P energy: -15.415 bonds (distance) P-C4' energy: -11.885 flat angles C4'-P-C4' energy: -5.515 flat angles P-C4'-P energy: -9.211 tors. eta vs tors. theta energy: -3.893 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: 8 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -192.352543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.352543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.352543 (E_RNA) where: Base-Base interactions energy: -113.808 where: short stacking energy: -67.334 Base-Backbone interact. energy: -0.010 local terms energy: -78.534557 where: bonds (distance) C4'-P energy: -16.529 bonds (distance) P-C4' energy: -16.336 flat angles C4'-P-C4' energy: -15.763 flat angles P-C4'-P energy: -12.671 tors. eta vs tors. theta energy: -17.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -202.115616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.115616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.115616 (E_RNA) where: Base-Base interactions energy: -119.177 where: short stacking energy: -74.717 Base-Backbone interact. energy: -0.064 local terms energy: -82.874473 where: bonds (distance) C4'-P energy: -15.080 bonds (distance) P-C4' energy: -18.213 flat angles C4'-P-C4' energy: -18.220 flat angles P-C4'-P energy: -10.581 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: 3, replica: 4 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -117.001755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.001755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.001755 (E_RNA) where: Base-Base interactions energy: -56.686 where: short stacking energy: -50.930 Base-Backbone interact. energy: -0.172 local terms energy: -60.143809 where: bonds (distance) C4'-P energy: -12.409 bonds (distance) P-C4' energy: -15.080 flat angles C4'-P-C4' energy: -12.321 flat angles P-C4'-P energy: -7.229 tors. eta vs tors. theta energy: -13.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -103.996046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.996046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.996046 (E_RNA) where: Base-Base interactions energy: -41.630 where: short stacking energy: -38.812 Base-Backbone interact. energy: 0.060 local terms energy: -62.426779 where: bonds (distance) C4'-P energy: -7.130 bonds (distance) P-C4' energy: -14.980 flat angles C4'-P-C4' energy: -17.048 flat angles P-C4'-P energy: -12.952 tors. eta vs tors. theta energy: -10.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -146.560613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.560613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.560613 (E_RNA) where: Base-Base interactions energy: -87.588 where: short stacking energy: -48.482 Base-Backbone interact. energy: -0.092 local terms energy: -58.880680 where: bonds (distance) C4'-P energy: -15.655 bonds (distance) P-C4' energy: -14.363 flat angles C4'-P-C4' energy: -9.130 flat angles P-C4'-P energy: -10.034 tors. eta vs tors. theta energy: -9.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -103.043372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.043372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.043372 (E_RNA) where: Base-Base interactions energy: -45.382 where: short stacking energy: -35.630 Base-Backbone interact. energy: -0.358 local terms energy: -57.303314 where: bonds (distance) C4'-P energy: -13.970 bonds (distance) P-C4' energy: -17.107 flat angles C4'-P-C4' energy: -14.799 flat angles P-C4'-P energy: -9.449 tors. eta vs tors. theta energy: -1.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -93.121160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.121160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.121160 (E_RNA) where: Base-Base interactions energy: -40.143 where: short stacking energy: -36.548 Base-Backbone interact. energy: -0.086 local terms energy: -52.891844 where: bonds (distance) C4'-P energy: -11.818 bonds (distance) P-C4' energy: -14.669 flat angles C4'-P-C4' energy: -11.389 flat angles P-C4'-P energy: -10.116 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: 9 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -88.563520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.563520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.563520 (E_RNA) where: Base-Base interactions energy: -31.539 where: short stacking energy: -22.521 Base-Backbone interact. energy: -0.113 local terms energy: -56.911378 where: bonds (distance) C4'-P energy: -14.574 bonds (distance) P-C4' energy: -11.810 flat angles C4'-P-C4' energy: -14.486 flat angles P-C4'-P energy: -9.421 tors. eta vs tors. theta energy: -6.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -94.088371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.088371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.088371 (E_RNA) where: Base-Base interactions energy: -43.429 where: short stacking energy: -26.460 Base-Backbone interact. energy: 0.192 local terms energy: -50.852016 where: bonds (distance) C4'-P energy: -12.525 bonds (distance) P-C4' energy: -14.050 flat angles C4'-P-C4' energy: -10.295 flat angles P-C4'-P energy: -10.474 tors. eta vs tors. theta energy: -3.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -92.941379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.941379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.941379 (E_RNA) where: Base-Base interactions energy: -40.300 where: short stacking energy: -34.697 Base-Backbone interact. energy: -0.590 local terms energy: -52.051336 where: bonds (distance) C4'-P energy: -12.202 bonds (distance) P-C4' energy: -17.140 flat angles C4'-P-C4' energy: -7.615 flat angles P-C4'-P energy: -9.787 tors. eta vs tors. theta energy: -5.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -196.887821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.887821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.887821 (E_RNA) where: Base-Base interactions energy: -119.724 where: short stacking energy: -68.238 Base-Backbone interact. energy: 0.021 local terms energy: -77.185663 where: bonds (distance) C4'-P energy: -14.317 bonds (distance) P-C4' energy: -15.672 flat angles C4'-P-C4' energy: -17.197 flat angles P-C4'-P energy: -10.501 tors. eta vs tors. theta energy: -19.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -198.492624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.492624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.492624 (E_RNA) where: Base-Base interactions energy: -120.683 where: short stacking energy: -75.207 Base-Backbone interact. energy: -0.000 local terms energy: -77.808735 where: bonds (distance) C4'-P energy: -15.391 bonds (distance) P-C4' energy: -15.180 flat angles C4'-P-C4' energy: -15.155 flat angles P-C4'-P energy: -10.714 tors. eta vs tors. theta energy: -21.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -116.972325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.972325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.972325 (E_RNA) where: Base-Base interactions energy: -58.585 where: short stacking energy: -43.859 Base-Backbone interact. energy: -1.560 local terms energy: -56.827753 where: bonds (distance) C4'-P energy: -16.031 bonds (distance) P-C4' energy: -8.444 flat angles C4'-P-C4' energy: -15.389 flat angles P-C4'-P energy: -10.058 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: 4, replica: 3 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -153.999670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.999670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.999670 (E_RNA) where: Base-Base interactions energy: -97.288 where: short stacking energy: -45.481 Base-Backbone interact. energy: -0.208 local terms energy: -56.503638 where: bonds (distance) C4'-P energy: -12.878 bonds (distance) P-C4' energy: -13.342 flat angles C4'-P-C4' energy: -13.909 flat angles P-C4'-P energy: -8.829 tors. eta vs tors. theta energy: -7.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -97.014500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.014500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.014500 (E_RNA) where: Base-Base interactions energy: -34.535 where: short stacking energy: -34.535 Base-Backbone interact. energy: -0.032 local terms energy: -62.447614 where: bonds (distance) C4'-P energy: -17.033 bonds (distance) P-C4' energy: -13.000 flat angles C4'-P-C4' energy: -11.551 flat angles P-C4'-P energy: -10.769 tors. eta vs tors. theta energy: -10.095 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: 6, replica: 7 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -103.944088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.944088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.944088 (E_RNA) where: Base-Base interactions energy: -45.645 where: short stacking energy: -36.167 Base-Backbone interact. energy: -0.099 local terms energy: -58.199691 where: bonds (distance) C4'-P energy: -12.115 bonds (distance) P-C4' energy: -14.832 flat angles C4'-P-C4' energy: -12.266 flat angles P-C4'-P energy: -12.786 tors. eta vs tors. theta energy: -6.200 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: 10 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -84.637063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.637063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.637063 (E_RNA) where: Base-Base interactions energy: -23.973 where: short stacking energy: -23.100 Base-Backbone interact. energy: -0.240 local terms energy: -60.423186 where: bonds (distance) C4'-P energy: -14.965 bonds (distance) P-C4' energy: -12.775 flat angles C4'-P-C4' energy: -15.645 flat angles P-C4'-P energy: -14.193 tors. eta vs tors. theta energy: -2.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -85.025369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.025369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.025369 (E_RNA) where: Base-Base interactions energy: -29.399 where: short stacking energy: -25.184 Base-Backbone interact. energy: -0.249 local terms energy: -55.376527 where: bonds (distance) C4'-P energy: -11.914 bonds (distance) P-C4' energy: -17.119 flat angles C4'-P-C4' energy: -14.728 flat angles P-C4'-P energy: -7.056 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: 9, replica: 6 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -86.038953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.038953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.038953 (E_RNA) where: Base-Base interactions energy: -23.121 where: short stacking energy: -23.121 Base-Backbone interact. energy: -0.015 local terms energy: -62.903081 where: bonds (distance) C4'-P energy: -16.015 bonds (distance) P-C4' energy: -13.740 flat angles C4'-P-C4' energy: -16.262 flat angles P-C4'-P energy: -10.931 tors. eta vs tors. theta energy: -5.955 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: 5 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -81.700755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.700755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.700755 (E_RNA) where: Base-Base interactions energy: -29.136 where: short stacking energy: -19.707 Base-Backbone interact. energy: -0.279 local terms energy: -52.285821 where: bonds (distance) C4'-P energy: -15.304 bonds (distance) P-C4' energy: -16.415 flat angles C4'-P-C4' energy: -14.149 flat angles P-C4'-P energy: -9.443 tors. eta vs tors. theta energy: 3.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -208.080789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.080789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.080789 (E_RNA) where: Base-Base interactions energy: -127.299 where: short stacking energy: -77.401 Base-Backbone interact. energy: -0.238 local terms energy: -80.543211 where: bonds (distance) C4'-P energy: -16.089 bonds (distance) P-C4' energy: -15.188 flat angles C4'-P-C4' energy: -16.726 flat angles P-C4'-P energy: -10.189 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: 8 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -191.630223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.630223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.630223 (E_RNA) where: Base-Base interactions energy: -116.864 where: short stacking energy: -71.206 Base-Backbone interact. energy: -0.008 local terms energy: -74.758654 where: bonds (distance) C4'-P energy: -12.737 bonds (distance) P-C4' energy: -16.843 flat angles C4'-P-C4' energy: -15.181 flat angles P-C4'-P energy: -9.669 tors. eta vs tors. theta energy: -20.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -136.207503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.207503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.207503 (E_RNA) where: Base-Base interactions energy: -70.702 where: short stacking energy: -39.826 Base-Backbone interact. energy: -0.001 local terms energy: -65.503884 where: bonds (distance) C4'-P energy: -15.633 bonds (distance) P-C4' energy: -16.908 flat angles C4'-P-C4' energy: -15.506 flat angles P-C4'-P energy: -9.536 tors. eta vs tors. theta energy: -7.921 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: 4 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -107.605637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.605637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.605637 (E_RNA) where: Base-Base interactions energy: -44.174 where: short stacking energy: -42.389 Base-Backbone interact. energy: -0.308 local terms energy: -63.123942 where: bonds (distance) C4'-P energy: -11.489 bonds (distance) P-C4' energy: -17.163 flat angles C4'-P-C4' energy: -14.648 flat angles P-C4'-P energy: -8.822 tors. eta vs tors. theta energy: -11.002 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: 7 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -101.262489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.262489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.262489 (E_RNA) where: Base-Base interactions energy: -46.685 where: short stacking energy: -41.060 Base-Backbone interact. energy: -0.216 local terms energy: -54.361484 where: bonds (distance) C4'-P energy: -16.193 bonds (distance) P-C4' energy: -13.908 flat angles C4'-P-C4' energy: -13.564 flat angles P-C4'-P energy: -2.629 tors. eta vs tors. theta energy: -8.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -101.648421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.648421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.648421 (E_RNA) where: Base-Base interactions energy: -48.037 where: short stacking energy: -33.550 Base-Backbone interact. energy: -0.053 local terms energy: -53.558476 where: bonds (distance) C4'-P energy: -16.619 bonds (distance) P-C4' energy: -11.670 flat angles C4'-P-C4' energy: -12.327 flat angles P-C4'-P energy: -11.759 tors. eta vs tors. theta energy: -1.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -89.520874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.520874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.520874 (E_RNA) where: Base-Base interactions energy: -38.529 where: short stacking energy: -26.792 Base-Backbone interact. energy: 0.775 local terms energy: -51.766306 where: bonds (distance) C4'-P energy: -17.125 bonds (distance) P-C4' energy: -16.562 flat angles C4'-P-C4' energy: -10.294 flat angles P-C4'-P energy: -9.659 tors. eta vs tors. theta energy: 1.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -81.886292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.886292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.886292 (E_RNA) where: Base-Base interactions energy: -28.756 where: short stacking energy: -26.750 Base-Backbone interact. energy: -0.107 local terms energy: -53.023302 where: bonds (distance) C4'-P energy: -14.277 bonds (distance) P-C4' energy: -15.275 flat angles C4'-P-C4' energy: -11.359 flat angles P-C4'-P energy: -8.667 tors. eta vs tors. theta energy: -3.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -89.432291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.432291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.432291 (E_RNA) where: Base-Base interactions energy: -45.950 where: short stacking energy: -26.020 Base-Backbone interact. energy: -0.394 local terms energy: -43.089076 where: bonds (distance) C4'-P energy: -8.198 bonds (distance) P-C4' energy: -13.835 flat angles C4'-P-C4' energy: -14.761 flat angles P-C4'-P energy: -3.673 tors. eta vs tors. theta energy: -2.623 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: 6 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -77.957559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.957559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.957559 (E_RNA) where: Base-Base interactions energy: -31.390 where: short stacking energy: -27.263 Base-Backbone interact. energy: -1.892 local terms energy: -44.676397 where: bonds (distance) C4'-P energy: -10.910 bonds (distance) P-C4' energy: -15.157 flat angles C4'-P-C4' energy: -15.622 flat angles P-C4'-P energy: -3.144 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: 1, replica: 2 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -199.396332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.396332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.396332 (E_RNA) where: Base-Base interactions energy: -124.483 where: short stacking energy: -69.709 Base-Backbone interact. energy: -0.003 local terms energy: -74.910353 where: bonds (distance) C4'-P energy: -14.398 bonds (distance) P-C4' energy: -12.995 flat angles C4'-P-C4' energy: -15.815 flat angles P-C4'-P energy: -13.020 tors. eta vs tors. theta energy: -18.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -188.430564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.430564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.430564 (E_RNA) where: Base-Base interactions energy: -115.539 where: short stacking energy: -58.538 Base-Backbone interact. energy: -0.021 local terms energy: -72.871096 where: bonds (distance) C4'-P energy: -15.026 bonds (distance) P-C4' energy: -17.684 flat angles C4'-P-C4' energy: -13.133 flat angles P-C4'-P energy: -8.345 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: 3, replica: 3 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -126.924794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.924794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.924794 (E_RNA) where: Base-Base interactions energy: -63.285 where: short stacking energy: -39.919 Base-Backbone interact. energy: -0.159 local terms energy: -63.481108 where: bonds (distance) C4'-P energy: -14.710 bonds (distance) P-C4' energy: -17.611 flat angles C4'-P-C4' energy: -15.145 flat angles P-C4'-P energy: -8.241 tors. eta vs tors. theta energy: -7.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -117.812001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.812001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.812001 (E_RNA) where: Base-Base interactions energy: -46.082 where: short stacking energy: -46.082 Base-Backbone interact. energy: -0.000 local terms energy: -71.729802 where: bonds (distance) C4'-P energy: -12.588 bonds (distance) P-C4' energy: -18.644 flat angles C4'-P-C4' energy: -16.357 flat angles P-C4'-P energy: -11.105 tors. eta vs tors. theta energy: -13.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -113.921443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.921443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.921443 (E_RNA) where: Base-Base interactions energy: -54.636 where: short stacking energy: -45.393 Base-Backbone interact. energy: -0.178 local terms energy: -59.107466 where: bonds (distance) C4'-P energy: -10.699 bonds (distance) P-C4' energy: -12.590 flat angles C4'-P-C4' energy: -14.364 flat angles P-C4'-P energy: -11.701 tors. eta vs tors. theta energy: -9.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -100.723069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.723069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.723069 (E_RNA) where: Base-Base interactions energy: -56.633 where: short stacking energy: -32.222 Base-Backbone interact. energy: 0.672 local terms energy: -44.761791 where: bonds (distance) C4'-P energy: -13.552 bonds (distance) P-C4' energy: -15.878 flat angles C4'-P-C4' energy: -8.502 flat angles P-C4'-P energy: -7.559 tors. eta vs tors. theta energy: 0.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -94.792499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.792499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.792499 (E_RNA) where: Base-Base interactions energy: -48.458 where: short stacking energy: -34.606 Base-Backbone interact. energy: -0.479 local terms energy: -45.855744 where: bonds (distance) C4'-P energy: -11.970 bonds (distance) P-C4' energy: -14.197 flat angles C4'-P-C4' energy: -12.671 flat angles P-C4'-P energy: -3.058 tors. eta vs tors. theta energy: -3.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -85.899039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.899039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.899039 (E_RNA) where: Base-Base interactions energy: -31.820 where: short stacking energy: -31.868 Base-Backbone interact. energy: 0.801 local terms energy: -54.879774 where: bonds (distance) C4'-P energy: -10.111 bonds (distance) P-C4' energy: -17.530 flat angles C4'-P-C4' energy: -7.817 flat angles P-C4'-P energy: -13.398 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: 9, replica: 10 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -84.230157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.230157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.230157 (E_RNA) where: Base-Base interactions energy: -27.703 where: short stacking energy: -28.003 Base-Backbone interact. energy: 3.100 local terms energy: -59.626781 where: bonds (distance) C4'-P energy: -15.663 bonds (distance) P-C4' energy: -13.076 flat angles C4'-P-C4' energy: -14.692 flat angles P-C4'-P energy: -10.394 tors. eta vs tors. theta energy: -5.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -79.454270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.454270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.454270 (E_RNA) where: Base-Base interactions energy: -27.434 where: short stacking energy: -24.326 Base-Backbone interact. energy: 0.940 local terms energy: -52.959690 where: bonds (distance) C4'-P energy: -12.584 bonds (distance) P-C4' energy: -16.181 flat angles C4'-P-C4' energy: -9.271 flat angles P-C4'-P energy: -9.377 tors. eta vs tors. theta energy: -5.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -199.876785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.876785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.876785 (E_RNA) where: Base-Base interactions energy: -123.481 where: short stacking energy: -69.126 Base-Backbone interact. energy: -0.084 local terms energy: -76.311833 where: bonds (distance) C4'-P energy: -15.545 bonds (distance) P-C4' energy: -16.138 flat angles C4'-P-C4' energy: -14.281 flat angles P-C4'-P energy: -9.738 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: 2, replica: 2 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -192.046450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.046450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.046450 (E_RNA) where: Base-Base interactions energy: -118.425 where: short stacking energy: -68.698 Base-Backbone interact. energy: -1.128 local terms energy: -72.493334 where: bonds (distance) C4'-P energy: -15.540 bonds (distance) P-C4' energy: -11.375 flat angles C4'-P-C4' energy: -16.624 flat angles P-C4'-P energy: -9.887 tors. eta vs tors. theta energy: -19.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -116.558865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.558865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.558865 (E_RNA) where: Base-Base interactions energy: -49.364 where: short stacking energy: -46.304 Base-Backbone interact. energy: 0.321 local terms energy: -67.516040 where: bonds (distance) C4'-P energy: -13.850 bonds (distance) P-C4' energy: -15.232 flat angles C4'-P-C4' energy: -16.708 flat angles P-C4'-P energy: -11.647 tors. eta vs tors. theta energy: -10.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -112.912321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.912321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.912321 (E_RNA) where: Base-Base interactions energy: -56.526 where: short stacking energy: -36.503 Base-Backbone interact. energy: 0.390 local terms energy: -56.776108 where: bonds (distance) C4'-P energy: -13.772 bonds (distance) P-C4' energy: -17.245 flat angles C4'-P-C4' energy: -13.569 flat angles P-C4'-P energy: -5.078 tors. eta vs tors. theta energy: -7.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -102.303812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.303812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.303812 (E_RNA) where: Base-Base interactions energy: -52.053 where: short stacking energy: -30.197 Base-Backbone interact. energy: 1.136 local terms energy: -51.385934 where: bonds (distance) C4'-P energy: -13.679 bonds (distance) P-C4' energy: -15.910 flat angles C4'-P-C4' energy: -12.921 flat angles P-C4'-P energy: -3.110 tors. eta vs tors. theta energy: -5.767 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: 6, replica: 7 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -93.176503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.176503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.176503 (E_RNA) where: Base-Base interactions energy: -33.567 where: short stacking energy: -33.567 Base-Backbone interact. energy: 0.353 local terms energy: -59.962581 where: bonds (distance) C4'-P energy: -12.863 bonds (distance) P-C4' energy: -14.035 flat angles C4'-P-C4' energy: -14.043 flat angles P-C4'-P energy: -10.594 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: 7, replica: 5 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -93.772914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.772914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.772914 (E_RNA) where: Base-Base interactions energy: -45.630 where: short stacking energy: -36.588 Base-Backbone interact. energy: 0.440 local terms energy: -48.583488 where: bonds (distance) C4'-P energy: -9.250 bonds (distance) P-C4' energy: -12.578 flat angles C4'-P-C4' energy: -11.042 flat angles P-C4'-P energy: -9.800 tors. eta vs tors. theta energy: -5.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -78.791346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.791346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.791346 (E_RNA) where: Base-Base interactions energy: -24.194 where: short stacking energy: -23.506 Base-Backbone interact. energy: -0.142 local terms energy: -54.455825 where: bonds (distance) C4'-P energy: -13.171 bonds (distance) P-C4' energy: -13.233 flat angles C4'-P-C4' energy: -16.748 flat angles P-C4'-P energy: -10.493 tors. eta vs tors. theta energy: -0.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -81.381088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.381088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.381088 (E_RNA) where: Base-Base interactions energy: -29.045 where: short stacking energy: -15.309 Base-Backbone interact. energy: -0.396 local terms energy: -51.939599 where: bonds (distance) C4'-P energy: -15.149 bonds (distance) P-C4' energy: -14.359 flat angles C4'-P-C4' energy: -15.356 flat angles P-C4'-P energy: -8.122 tors. eta vs tors. theta energy: 1.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -92.994992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.994992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.994992 (E_RNA) where: Base-Base interactions energy: -44.991 where: short stacking energy: -23.733 Base-Backbone interact. energy: -0.464 local terms energy: -47.540341 where: bonds (distance) C4'-P energy: -13.634 bonds (distance) P-C4' energy: -11.869 flat angles C4'-P-C4' energy: -12.201 flat angles P-C4'-P energy: -9.941 tors. eta vs tors. theta energy: 0.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -201.298993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.298993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.298993 (E_RNA) where: Base-Base interactions energy: -125.067 where: short stacking energy: -70.126 Base-Backbone interact. energy: -0.012 local terms energy: -76.220072 where: bonds (distance) C4'-P energy: -14.177 bonds (distance) P-C4' energy: -15.896 flat angles C4'-P-C4' energy: -11.980 flat angles P-C4'-P energy: -12.272 tors. eta vs tors. theta energy: -21.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -200.112799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.112799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.112799 (E_RNA) where: Base-Base interactions energy: -122.792 where: short stacking energy: -75.516 Base-Backbone interact. energy: -0.135 local terms energy: -77.185365 where: bonds (distance) C4'-P energy: -14.919 bonds (distance) P-C4' energy: -12.804 flat angles C4'-P-C4' energy: -15.551 flat angles P-C4'-P energy: -13.015 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: 4 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -126.689950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.689950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.689950 (E_RNA) where: Base-Base interactions energy: -53.810 where: short stacking energy: -53.810 Base-Backbone interact. energy: 1.216 local terms energy: -74.096561 where: bonds (distance) C4'-P energy: -13.640 bonds (distance) P-C4' energy: -16.392 flat angles C4'-P-C4' energy: -17.408 flat angles P-C4'-P energy: -12.004 tors. eta vs tors. theta energy: -14.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -110.934404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.934404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.934404 (E_RNA) where: Base-Base interactions energy: -51.450 where: short stacking energy: -38.933 Base-Backbone interact. energy: -0.533 local terms energy: -58.951225 where: bonds (distance) C4'-P energy: -13.651 bonds (distance) P-C4' energy: -15.318 flat angles C4'-P-C4' energy: -12.218 flat angles P-C4'-P energy: -10.399 tors. eta vs tors. theta energy: -7.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -113.432305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.432305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.432305 (E_RNA) where: Base-Base interactions energy: -54.930 where: short stacking energy: -35.609 Base-Backbone interact. energy: -0.538 local terms energy: -57.964919 where: bonds (distance) C4'-P energy: -11.102 bonds (distance) P-C4' energy: -15.255 flat angles C4'-P-C4' energy: -12.878 flat angles P-C4'-P energy: -11.610 tors. eta vs tors. theta energy: -7.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -110.535586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.535586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.535586 (E_RNA) where: Base-Base interactions energy: -57.069 where: short stacking energy: -24.348 Base-Backbone interact. energy: -1.402 local terms energy: -52.064298 where: bonds (distance) C4'-P energy: -15.668 bonds (distance) P-C4' energy: -9.903 flat angles C4'-P-C4' energy: -14.141 flat angles P-C4'-P energy: -10.817 tors. eta vs tors. theta energy: -1.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -95.960851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.960851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.960851 (E_RNA) where: Base-Base interactions energy: -37.891 where: short stacking energy: -20.667 Base-Backbone interact. energy: -0.189 local terms energy: -57.881661 where: bonds (distance) C4'-P energy: -16.574 bonds (distance) P-C4' energy: -14.237 flat angles C4'-P-C4' energy: -14.630 flat angles P-C4'-P energy: -8.585 tors. eta vs tors. theta energy: -3.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -83.252623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.252623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.252623 (E_RNA) where: Base-Base interactions energy: -28.595 where: short stacking energy: -25.120 Base-Backbone interact. energy: -0.161 local terms energy: -54.496412 where: bonds (distance) C4'-P energy: -16.607 bonds (distance) P-C4' energy: -14.641 flat angles C4'-P-C4' energy: -11.433 flat angles P-C4'-P energy: -6.484 tors. eta vs tors. theta energy: -5.331 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: 1 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -80.483877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.483877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.483877 (E_RNA) where: Base-Base interactions energy: -31.953 where: short stacking energy: -24.973 Base-Backbone interact. energy: -0.081 local terms energy: -48.449358 where: bonds (distance) C4'-P energy: -12.600 bonds (distance) P-C4' energy: -12.198 flat angles C4'-P-C4' energy: -13.471 flat angles P-C4'-P energy: -9.952 tors. eta vs tors. theta energy: -0.228 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: 10 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -68.322455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -68.322455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -68.322455 (E_RNA) where: Base-Base interactions energy: -25.496 where: short stacking energy: -25.796 Base-Backbone interact. energy: -0.127 local terms energy: -42.699301 where: bonds (distance) C4'-P energy: -15.344 bonds (distance) P-C4' energy: -11.715 flat angles C4'-P-C4' energy: -9.920 flat angles P-C4'-P energy: -1.176 tors. eta vs tors. theta energy: -4.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -203.615991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.615991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.615991 (E_RNA) where: Base-Base interactions energy: -119.215 where: short stacking energy: -70.132 Base-Backbone interact. energy: -0.019 local terms energy: -84.381282 where: bonds (distance) C4'-P energy: -17.576 bonds (distance) P-C4' energy: -14.338 flat angles C4'-P-C4' energy: -16.242 flat angles P-C4'-P energy: -13.283 tors. eta vs tors. theta energy: -22.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -194.896440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.896440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.896440 (E_RNA) where: Base-Base interactions energy: -113.227 where: short stacking energy: -63.065 Base-Backbone interact. energy: 0.310 local terms energy: -81.979158 where: bonds (distance) C4'-P energy: -17.025 bonds (distance) P-C4' energy: -17.703 flat angles C4'-P-C4' energy: -16.823 flat angles P-C4'-P energy: -10.780 tors. eta vs tors. theta energy: -19.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -106.046692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.046692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.046692 (E_RNA) where: Base-Base interactions energy: -39.861 where: short stacking energy: -38.893 Base-Backbone interact. energy: -0.212 local terms energy: -65.973481 where: bonds (distance) C4'-P energy: -16.305 bonds (distance) P-C4' energy: -16.354 flat angles C4'-P-C4' energy: -14.046 flat angles P-C4'-P energy: -11.974 tors. eta vs tors. theta energy: -7.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -106.604457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.604457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.604457 (E_RNA) where: Base-Base interactions energy: -45.604 where: short stacking energy: -29.387 Base-Backbone interact. energy: 0.249 local terms energy: -61.250133 where: bonds (distance) C4'-P energy: -14.658 bonds (distance) P-C4' energy: -16.671 flat angles C4'-P-C4' energy: -13.034 flat angles P-C4'-P energy: -10.043 tors. eta vs tors. theta energy: -6.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -127.933145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.933145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.933145 (E_RNA) where: Base-Base interactions energy: -61.323 where: short stacking energy: -36.386 Base-Backbone interact. energy: -1.194 local terms energy: -65.416265 where: bonds (distance) C4'-P energy: -15.357 bonds (distance) P-C4' energy: -14.797 flat angles C4'-P-C4' energy: -16.618 flat angles P-C4'-P energy: -8.321 tors. eta vs tors. theta energy: -10.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -95.044155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.044155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.044155 (E_RNA) where: Base-Base interactions energy: -49.212 where: short stacking energy: -43.827 Base-Backbone interact. energy: -0.113 local terms energy: -45.718887 where: bonds (distance) C4'-P energy: -12.119 bonds (distance) P-C4' energy: -10.670 flat angles C4'-P-C4' energy: -15.326 flat angles P-C4'-P energy: -2.426 tors. eta vs tors. theta energy: -5.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -90.176750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.176750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.176750 (E_RNA) where: Base-Base interactions energy: -38.192 where: short stacking energy: -25.078 Base-Backbone interact. energy: -0.192 local terms energy: -51.792532 where: bonds (distance) C4'-P energy: -11.217 bonds (distance) P-C4' energy: -14.554 flat angles C4'-P-C4' energy: -13.286 flat angles P-C4'-P energy: -9.049 tors. eta vs tors. theta energy: -3.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -87.365413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.365413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.365413 (E_RNA) where: Base-Base interactions energy: -43.607 where: short stacking energy: -26.333 Base-Backbone interact. energy: -0.018 local terms energy: -43.740237 where: bonds (distance) C4'-P energy: -6.592 bonds (distance) P-C4' energy: -14.254 flat angles C4'-P-C4' energy: -17.408 flat angles P-C4'-P energy: -6.296 tors. eta vs tors. theta energy: 0.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -80.678985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.678985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.678985 (E_RNA) where: Base-Base interactions energy: -29.901 where: short stacking energy: -22.548 Base-Backbone interact. energy: -0.891 local terms energy: -49.887801 where: bonds (distance) C4'-P energy: -11.109 bonds (distance) P-C4' energy: -13.687 flat angles C4'-P-C4' energy: -12.551 flat angles P-C4'-P energy: -6.829 tors. eta vs tors. theta energy: -5.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -84.867391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.867391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.867391 (E_RNA) where: Base-Base interactions energy: -31.979 where: short stacking energy: -31.650 Base-Backbone interact. energy: 0.110 local terms energy: -52.998685 where: bonds (distance) C4'-P energy: -15.208 bonds (distance) P-C4' energy: -10.058 flat angles C4'-P-C4' energy: -15.085 flat angles P-C4'-P energy: -11.140 tors. eta vs tors. theta energy: -1.507 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: 1, replica: 8 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -205.709683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.709683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.709683 (E_RNA) where: Base-Base interactions energy: -124.003 where: short stacking energy: -79.118 Base-Backbone interact. energy: -0.458 local terms energy: -81.248797 where: bonds (distance) C4'-P energy: -14.849 bonds (distance) P-C4' energy: -15.918 flat angles C4'-P-C4' energy: -16.795 flat angles P-C4'-P energy: -9.475 tors. eta vs tors. theta energy: -24.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -186.653139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.653139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.653139 (E_RNA) where: Base-Base interactions energy: -115.362 where: short stacking energy: -63.010 Base-Backbone interact. energy: -0.003 local terms energy: -71.287883 where: bonds (distance) C4'-P energy: -14.520 bonds (distance) P-C4' energy: -17.086 flat angles C4'-P-C4' energy: -15.258 flat angles P-C4'-P energy: -8.995 tors. eta vs tors. theta energy: -15.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -131.757189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.757189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.757189 (E_RNA) where: Base-Base interactions energy: -65.275 where: short stacking energy: -41.097 Base-Backbone interact. energy: -0.685 local terms energy: -65.797826 where: bonds (distance) C4'-P energy: -16.131 bonds (distance) P-C4' energy: -15.645 flat angles C4'-P-C4' energy: -14.559 flat angles P-C4'-P energy: -11.625 tors. eta vs tors. theta energy: -7.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -115.022016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.022016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.022016 (E_RNA) where: Base-Base interactions energy: -49.488 where: short stacking energy: -47.650 Base-Backbone interact. energy: -0.870 local terms energy: -64.664876 where: bonds (distance) C4'-P energy: -11.154 bonds (distance) P-C4' energy: -16.568 flat angles C4'-P-C4' energy: -16.487 flat angles P-C4'-P energy: -8.982 tors. eta vs tors. theta energy: -11.473 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: 237 Temperature: 1.100000 Total energy: -105.518924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.518924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.518924 (E_RNA) where: Base-Base interactions energy: -51.281 where: short stacking energy: -25.425 Base-Backbone interact. energy: -0.117 local terms energy: -54.120713 where: bonds (distance) C4'-P energy: -16.263 bonds (distance) P-C4' energy: -15.808 flat angles C4'-P-C4' energy: -12.797 flat angles P-C4'-P energy: -7.480 tors. eta vs tors. theta energy: -1.773 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: 6, replica: 6 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -97.008064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.008064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.008064 (E_RNA) where: Base-Base interactions energy: -36.617 where: short stacking energy: -36.617 Base-Backbone interact. energy: -0.104 local terms energy: -60.287197 where: bonds (distance) C4'-P energy: -12.839 bonds (distance) P-C4' energy: -17.985 flat angles C4'-P-C4' energy: -14.157 flat angles P-C4'-P energy: -10.200 tors. eta vs tors. theta energy: -5.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -83.030579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.030579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.030579 (E_RNA) where: Base-Base interactions energy: -31.984 where: short stacking energy: -30.745 Base-Backbone interact. energy: 0.893 local terms energy: -51.939665 where: bonds (distance) C4'-P energy: -13.436 bonds (distance) P-C4' energy: -12.915 flat angles C4'-P-C4' energy: -12.057 flat angles P-C4'-P energy: -5.100 tors. eta vs tors. theta energy: -8.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -85.576613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.576613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.576613 (E_RNA) where: Base-Base interactions energy: -33.382 where: short stacking energy: -27.180 Base-Backbone interact. energy: -0.124 local terms energy: -52.070179 where: bonds (distance) C4'-P energy: -14.439 bonds (distance) P-C4' energy: -15.452 flat angles C4'-P-C4' energy: -6.578 flat angles P-C4'-P energy: -8.004 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: 9, replica: 7 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -81.808439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.808439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.808439 (E_RNA) where: Base-Base interactions energy: -27.694 where: short stacking energy: -27.694 Base-Backbone interact. energy: -0.003 local terms energy: -54.110615 where: bonds (distance) C4'-P energy: -13.925 bonds (distance) P-C4' energy: -16.671 flat angles C4'-P-C4' energy: -11.224 flat angles P-C4'-P energy: -9.456 tors. eta vs tors. theta energy: -2.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -82.725853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.725853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.725853 (E_RNA) where: Base-Base interactions energy: -35.221 where: short stacking energy: -22.621 Base-Backbone interact. energy: -0.067 local terms energy: -47.437655 where: bonds (distance) C4'-P energy: -12.235 bonds (distance) P-C4' energy: -14.505 flat angles C4'-P-C4' energy: -15.046 flat angles P-C4'-P energy: -5.019 tors. eta vs tors. theta energy: -0.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -195.515991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.515991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.515991 (E_RNA) where: Base-Base interactions energy: -115.981 where: short stacking energy: -68.272 Base-Backbone interact. energy: -0.018 local terms energy: -79.517637 where: bonds (distance) C4'-P energy: -14.529 bonds (distance) P-C4' energy: -16.124 flat angles C4'-P-C4' energy: -16.733 flat angles P-C4'-P energy: -11.776 tors. eta vs tors. theta energy: -20.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -188.730189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.730189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.730189 (E_RNA) where: Base-Base interactions energy: -117.478 where: short stacking energy: -65.700 Base-Backbone interact. energy: -0.002 local terms energy: -71.250554 where: bonds (distance) C4'-P energy: -15.453 bonds (distance) P-C4' energy: -14.466 flat angles C4'-P-C4' energy: -14.894 flat angles P-C4'-P energy: -8.145 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: 3, replica: 4 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -129.052004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.052004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.052004 (E_RNA) where: Base-Base interactions energy: -68.237 where: short stacking energy: -44.820 Base-Backbone interact. energy: -0.264 local terms energy: -60.550855 where: bonds (distance) C4'-P energy: -11.806 bonds (distance) P-C4' energy: -16.191 flat angles C4'-P-C4' energy: -14.932 flat angles P-C4'-P energy: -9.462 tors. eta vs tors. theta energy: -8.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -120.569326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.569326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.569326 (E_RNA) where: Base-Base interactions energy: -60.855 where: short stacking energy: -43.227 Base-Backbone interact. energy: -0.066 local terms energy: -59.648319 where: bonds (distance) C4'-P energy: -16.040 bonds (distance) P-C4' energy: -15.568 flat angles C4'-P-C4' energy: -7.056 flat angles P-C4'-P energy: -11.050 tors. eta vs tors. theta energy: -9.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -109.747566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.747566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.747566 (E_RNA) where: Base-Base interactions energy: -47.258 where: short stacking energy: -45.865 Base-Backbone interact. energy: -0.190 local terms energy: -62.299522 where: bonds (distance) C4'-P energy: -15.121 bonds (distance) P-C4' energy: -14.081 flat angles C4'-P-C4' energy: -15.007 flat angles P-C4'-P energy: -7.302 tors. eta vs tors. theta energy: -10.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -108.304768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.304768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.304768 (E_RNA) where: Base-Base interactions energy: -48.650 where: short stacking energy: -36.118 Base-Backbone interact. energy: -0.141 local terms energy: -59.513605 where: bonds (distance) C4'-P energy: -12.804 bonds (distance) P-C4' energy: -13.807 flat angles C4'-P-C4' energy: -16.632 flat angles P-C4'-P energy: -11.162 tors. eta vs tors. theta energy: -5.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -86.933575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.933575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.933575 (E_RNA) where: Base-Base interactions energy: -33.983 where: short stacking energy: -29.215 Base-Backbone interact. energy: -0.233 local terms energy: -52.717610 where: bonds (distance) C4'-P energy: -12.740 bonds (distance) P-C4' energy: -15.157 flat angles C4'-P-C4' energy: -12.093 flat angles P-C4'-P energy: -11.027 tors. eta vs tors. theta energy: -1.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -87.878783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.878783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.878783 (E_RNA) where: Base-Base interactions energy: -31.262 where: short stacking energy: -31.189 Base-Backbone interact. energy: -0.140 local terms energy: -56.476581 where: bonds (distance) C4'-P energy: -14.731 bonds (distance) P-C4' energy: -12.912 flat angles C4'-P-C4' energy: -15.536 flat angles P-C4'-P energy: -6.897 tors. eta vs tors. theta energy: -6.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -75.611125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.611125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.611125 (E_RNA) where: Base-Base interactions energy: -33.190 where: short stacking energy: -29.792 Base-Backbone interact. energy: -0.253 local terms energy: -42.167447 where: bonds (distance) C4'-P energy: -11.325 bonds (distance) P-C4' energy: -10.728 flat angles C4'-P-C4' energy: -7.621 flat angles P-C4'-P energy: -7.302 tors. eta vs tors. theta energy: -5.192 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: 7 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -86.796816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.796816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.796816 (E_RNA) where: Base-Base interactions energy: -36.949 where: short stacking energy: -20.873 Base-Backbone interact. energy: -0.347 local terms energy: -49.501557 where: bonds (distance) C4'-P energy: -13.946 bonds (distance) P-C4' energy: -15.130 flat angles C4'-P-C4' energy: -11.950 flat angles P-C4'-P energy: -8.268 tors. eta vs tors. theta energy: -0.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -195.240901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.240901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.240901 (E_RNA) where: Base-Base interactions energy: -118.117 where: short stacking energy: -59.456 Base-Backbone interact. energy: -0.636 local terms energy: -76.487616 where: bonds (distance) C4'-P energy: -14.190 bonds (distance) P-C4' energy: -15.821 flat angles C4'-P-C4' energy: -15.502 flat angles P-C4'-P energy: -13.053 tors. eta vs tors. theta energy: -17.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -195.912243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.912243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.912243 (E_RNA) where: Base-Base interactions energy: -113.804 where: short stacking energy: -66.471 Base-Backbone interact. energy: -0.245 local terms energy: -81.863608 where: bonds (distance) C4'-P energy: -14.807 bonds (distance) P-C4' energy: -17.081 flat angles C4'-P-C4' energy: -16.133 flat angles P-C4'-P energy: -12.094 tors. eta vs tors. theta energy: -21.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -117.077154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.077154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.077154 (E_RNA) where: Base-Base interactions energy: -60.890 where: short stacking energy: -49.342 Base-Backbone interact. energy: -0.027 local terms energy: -56.160263 where: bonds (distance) C4'-P energy: -10.041 bonds (distance) P-C4' energy: -17.498 flat angles C4'-P-C4' energy: -8.770 flat angles P-C4'-P energy: -6.952 tors. eta vs tors. theta energy: -12.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -123.163657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.163657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.163657 (E_RNA) where: Base-Base interactions energy: -49.640 where: short stacking energy: -47.468 Base-Backbone interact. energy: -0.001 local terms energy: -73.522870 where: bonds (distance) C4'-P energy: -17.121 bonds (distance) P-C4' energy: -13.262 flat angles C4'-P-C4' energy: -15.972 flat angles P-C4'-P energy: -12.057 tors. eta vs tors. theta energy: -15.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -108.027432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.027432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.027432 (E_RNA) where: Base-Base interactions energy: -47.844 where: short stacking energy: -47.844 Base-Backbone interact. energy: -0.070 local terms energy: -60.113780 where: bonds (distance) C4'-P energy: -13.830 bonds (distance) P-C4' energy: -14.820 flat angles C4'-P-C4' energy: -12.118 flat angles P-C4'-P energy: -9.078 tors. eta vs tors. theta energy: -10.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -101.111057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.111057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.111057 (E_RNA) where: Base-Base interactions energy: -49.825 where: short stacking energy: -23.047 Base-Backbone interact. energy: -0.458 local terms energy: -50.828305 where: bonds (distance) C4'-P energy: -14.317 bonds (distance) P-C4' energy: -13.708 flat angles C4'-P-C4' energy: -12.400 flat angles P-C4'-P energy: -9.020 tors. eta vs tors. theta energy: -1.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -86.471082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.471082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.471082 (E_RNA) where: Base-Base interactions energy: -33.586 where: short stacking energy: -32.675 Base-Backbone interact. energy: -0.139 local terms energy: -52.746368 where: bonds (distance) C4'-P energy: -13.738 bonds (distance) P-C4' energy: -15.160 flat angles C4'-P-C4' energy: -8.867 flat angles P-C4'-P energy: -11.340 tors. eta vs tors. theta energy: -3.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -92.570857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.570857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.570857 (E_RNA) where: Base-Base interactions energy: -45.297 where: short stacking energy: -34.352 Base-Backbone interact. energy: -0.333 local terms energy: -46.940055 where: bonds (distance) C4'-P energy: -11.271 bonds (distance) P-C4' energy: -11.631 flat angles C4'-P-C4' energy: -12.510 flat angles P-C4'-P energy: -7.867 tors. eta vs tors. theta energy: -3.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -98.531636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.531636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.531636 (E_RNA) where: Base-Base interactions energy: -40.512 where: short stacking energy: -31.971 Base-Backbone interact. energy: 0.426 local terms energy: -58.446003 where: bonds (distance) C4'-P energy: -13.125 bonds (distance) P-C4' energy: -16.823 flat angles C4'-P-C4' energy: -13.724 flat angles P-C4'-P energy: -9.885 tors. eta vs tors. theta energy: -4.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -74.852493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.852493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.852493 (E_RNA) where: Base-Base interactions energy: -31.550 where: short stacking energy: -32.096 Base-Backbone interact. energy: -0.091 local terms energy: -43.211345 where: bonds (distance) C4'-P energy: -9.077 bonds (distance) P-C4' energy: -10.755 flat angles C4'-P-C4' energy: -12.697 flat angles P-C4'-P energy: -5.501 tors. eta vs tors. theta energy: -5.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -196.009336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.009336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.009336 (E_RNA) where: Base-Base interactions energy: -116.904 where: short stacking energy: -69.315 Base-Backbone interact. energy: -0.297 local terms energy: -78.808414 where: bonds (distance) C4'-P energy: -15.271 bonds (distance) P-C4' energy: -13.990 flat angles C4'-P-C4' energy: -17.410 flat angles P-C4'-P energy: -13.009 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: 8 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -194.851860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.851860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.851860 (E_RNA) where: Base-Base interactions energy: -114.456 where: short stacking energy: -61.684 Base-Backbone interact. energy: -1.861 local terms energy: -78.534470 where: bonds (distance) C4'-P energy: -15.917 bonds (distance) P-C4' energy: -15.402 flat angles C4'-P-C4' energy: -15.475 flat angles P-C4'-P energy: -10.024 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: 3, replica: 9 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -127.754496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.754496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.754496 (E_RNA) where: Base-Base interactions energy: -74.452 where: short stacking energy: -29.226 Base-Backbone interact. energy: -0.043 local terms energy: -53.259981 where: bonds (distance) C4'-P energy: -13.379 bonds (distance) P-C4' energy: -14.427 flat angles C4'-P-C4' energy: -16.183 flat angles P-C4'-P energy: -7.209 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: 4, replica: 4 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -114.906874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.906874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.906874 (E_RNA) where: Base-Base interactions energy: -55.708 where: short stacking energy: -28.024 Base-Backbone interact. energy: -0.908 local terms energy: -58.291459 where: bonds (distance) C4'-P energy: -16.773 bonds (distance) P-C4' energy: -16.252 flat angles C4'-P-C4' energy: -12.129 flat angles P-C4'-P energy: -8.863 tors. eta vs tors. theta energy: -4.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -103.219621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.219621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.219621 (E_RNA) where: Base-Base interactions energy: -40.710 where: short stacking energy: -23.367 Base-Backbone interact. energy: -0.278 local terms energy: -62.231311 where: bonds (distance) C4'-P energy: -14.422 bonds (distance) P-C4' energy: -13.557 flat angles C4'-P-C4' energy: -16.014 flat angles P-C4'-P energy: -12.372 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: 6, replica: 10 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -94.243580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.243580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.243580 (E_RNA) where: Base-Base interactions energy: -32.620 where: short stacking energy: -32.620 Base-Backbone interact. energy: -0.109 local terms energy: -61.513788 where: bonds (distance) C4'-P energy: -16.006 bonds (distance) P-C4' energy: -12.185 flat angles C4'-P-C4' energy: -16.543 flat angles P-C4'-P energy: -9.924 tors. eta vs tors. theta energy: -6.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -91.095120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.095120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.095120 (E_RNA) where: Base-Base interactions energy: -37.176 where: short stacking energy: -36.951 Base-Backbone interact. energy: -0.881 local terms energy: -53.038631 where: bonds (distance) C4'-P energy: -13.188 bonds (distance) P-C4' energy: -13.281 flat angles C4'-P-C4' energy: -4.333 flat angles P-C4'-P energy: -11.319 tors. eta vs tors. theta energy: -10.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -90.331615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.331615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.331615 (E_RNA) where: Base-Base interactions energy: -44.580 where: short stacking energy: -21.735 Base-Backbone interact. energy: -0.073 local terms energy: -45.678994 where: bonds (distance) C4'-P energy: -13.034 bonds (distance) P-C4' energy: -15.515 flat angles C4'-P-C4' energy: -5.131 flat angles P-C4'-P energy: -9.651 tors. eta vs tors. theta energy: -2.349 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: 3 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -93.863389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.863389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.863389 (E_RNA) where: Base-Base interactions energy: -36.598 where: short stacking energy: -21.048 Base-Backbone interact. energy: -0.179 local terms energy: -57.086319 where: bonds (distance) C4'-P energy: -12.682 bonds (distance) P-C4' energy: -15.828 flat angles C4'-P-C4' energy: -15.070 flat angles P-C4'-P energy: -10.416 tors. eta vs tors. theta energy: -3.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -86.230058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.230058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.230058 (E_RNA) where: Base-Base interactions energy: -38.369 where: short stacking energy: -26.370 Base-Backbone interact. energy: 0.051 local terms energy: -47.911494 where: bonds (distance) C4'-P energy: -12.977 bonds (distance) P-C4' energy: -14.737 flat angles C4'-P-C4' energy: -10.978 flat angles P-C4'-P energy: -10.286 tors. eta vs tors. theta energy: 1.067 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: 2 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -207.826234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.826234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.826234 (E_RNA) where: Base-Base interactions energy: -126.193 where: short stacking energy: -75.553 Base-Backbone interact. energy: -0.812 local terms energy: -80.821200 where: bonds (distance) C4'-P energy: -16.218 bonds (distance) P-C4' energy: -16.188 flat angles C4'-P-C4' energy: -16.755 flat angles P-C4'-P energy: -8.764 tors. eta vs tors. theta energy: -22.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -184.253137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.253137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.253137 (E_RNA) where: Base-Base interactions energy: -109.337 where: short stacking energy: -61.282 Base-Backbone interact. energy: -0.247 local terms energy: -74.669276 where: bonds (distance) C4'-P energy: -15.721 bonds (distance) P-C4' energy: -15.945 flat angles C4'-P-C4' energy: -12.745 flat angles P-C4'-P energy: -12.536 tors. eta vs tors. theta energy: -17.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -124.947076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.947076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.947076 (E_RNA) where: Base-Base interactions energy: -68.922 where: short stacking energy: -48.633 Base-Backbone interact. energy: 0.009 local terms energy: -56.034534 where: bonds (distance) C4'-P energy: -11.817 bonds (distance) P-C4' energy: -14.934 flat angles C4'-P-C4' energy: -16.911 flat angles P-C4'-P energy: -7.028 tors. eta vs tors. theta energy: -5.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -118.521303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.521303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.521303 (E_RNA) where: Base-Base interactions energy: -62.771 where: short stacking energy: -26.786 Base-Backbone interact. energy: -0.086 local terms energy: -55.664433 where: bonds (distance) C4'-P energy: -11.734 bonds (distance) P-C4' energy: -14.309 flat angles C4'-P-C4' energy: -14.558 flat angles P-C4'-P energy: -10.694 tors. eta vs tors. theta energy: -4.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -110.663892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.663892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.663892 (E_RNA) where: Base-Base interactions energy: -55.597 where: short stacking energy: -40.628 Base-Backbone interact. energy: -0.169 local terms energy: -54.898423 where: bonds (distance) C4'-P energy: -10.929 bonds (distance) P-C4' energy: -15.068 flat angles C4'-P-C4' energy: -11.634 flat angles P-C4'-P energy: -9.873 tors. eta vs tors. theta energy: -7.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -100.103534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.103534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.103534 (E_RNA) where: Base-Base interactions energy: -43.962 where: short stacking energy: -43.962 Base-Backbone interact. energy: -0.114 local terms energy: -56.027674 where: bonds (distance) C4'-P energy: -14.209 bonds (distance) P-C4' energy: -9.992 flat angles C4'-P-C4' energy: -12.744 flat angles P-C4'-P energy: -9.337 tors. eta vs tors. theta energy: -9.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -107.716164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.716164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.716164 (E_RNA) where: Base-Base interactions energy: -55.248 where: short stacking energy: -21.538 Base-Backbone interact. energy: -0.277 local terms energy: -52.191169 where: bonds (distance) C4'-P energy: -17.638 bonds (distance) P-C4' energy: -15.008 flat angles C4'-P-C4' energy: -11.087 flat angles P-C4'-P energy: -9.925 tors. eta vs tors. theta energy: 1.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -84.097528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.097528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.097528 (E_RNA) where: Base-Base interactions energy: -24.872 where: short stacking energy: -23.363 Base-Backbone interact. energy: -0.236 local terms energy: -58.990458 where: bonds (distance) C4'-P energy: -13.863 bonds (distance) P-C4' energy: -16.013 flat angles C4'-P-C4' energy: -10.899 flat angles P-C4'-P energy: -12.215 tors. eta vs tors. theta energy: -6.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -84.362838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.362838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.362838 (E_RNA) where: Base-Base interactions energy: -37.275 where: short stacking energy: -28.906 Base-Backbone interact. energy: 0.292 local terms energy: -47.380123 where: bonds (distance) C4'-P energy: -10.458 bonds (distance) P-C4' energy: -12.738 flat angles C4'-P-C4' energy: -14.620 flat angles P-C4'-P energy: -3.690 tors. eta vs tors. theta energy: -5.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -93.859600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.859600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.859600 (E_RNA) where: Base-Base interactions energy: -37.259 where: short stacking energy: -37.259 Base-Backbone interact. energy: -0.051 local terms energy: -56.550080 where: bonds (distance) C4'-P energy: -14.206 bonds (distance) P-C4' energy: -9.055 flat angles C4'-P-C4' energy: -13.353 flat angles P-C4'-P energy: -9.472 tors. eta vs tors. theta energy: -10.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -204.806837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.806837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.806837 (E_RNA) where: Base-Base interactions energy: -128.973 where: short stacking energy: -79.367 Base-Backbone interact. energy: -0.276 local terms energy: -75.557735 where: bonds (distance) C4'-P energy: -15.075 bonds (distance) P-C4' energy: -14.792 flat angles C4'-P-C4' energy: -14.606 flat angles P-C4'-P energy: -9.430 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: 2, replica: 8 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -195.184370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.184370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.184370 (E_RNA) where: Base-Base interactions energy: -116.535 where: short stacking energy: -69.611 Base-Backbone interact. energy: -0.005 local terms energy: -78.644663 where: bonds (distance) C4'-P energy: -12.079 bonds (distance) P-C4' energy: -17.072 flat angles C4'-P-C4' energy: -16.559 flat angles P-C4'-P energy: -12.353 tors. eta vs tors. theta energy: -20.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -111.846363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.846363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.846363 (E_RNA) where: Base-Base interactions energy: -57.051 where: short stacking energy: -48.219 Base-Backbone interact. energy: -0.321 local terms energy: -54.473826 where: bonds (distance) C4'-P energy: -13.299 bonds (distance) P-C4' energy: -12.693 flat angles C4'-P-C4' energy: -15.843 flat angles P-C4'-P energy: -6.261 tors. eta vs tors. theta energy: -6.377 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: 4, replica: 9 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -118.530197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.530197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.530197 (E_RNA) where: Base-Base interactions energy: -62.192 where: short stacking energy: -30.022 Base-Backbone interact. energy: -0.286 local terms energy: -56.051938 where: bonds (distance) C4'-P energy: -13.900 bonds (distance) P-C4' energy: -15.680 flat angles C4'-P-C4' energy: -17.204 flat angles P-C4'-P energy: -7.972 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: 5, replica: 4 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -109.562368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.562368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.562368 (E_RNA) where: Base-Base interactions energy: -50.655 where: short stacking energy: -34.295 Base-Backbone interact. energy: -0.172 local terms energy: -58.734883 where: bonds (distance) C4'-P energy: -15.187 bonds (distance) P-C4' energy: -18.414 flat angles C4'-P-C4' energy: -10.897 flat angles P-C4'-P energy: -6.247 tors. eta vs tors. theta energy: -7.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -88.365040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.365040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.365040 (E_RNA) where: Base-Base interactions energy: -37.799 where: short stacking energy: -33.427 Base-Backbone interact. energy: -0.069 local terms energy: -50.496478 where: bonds (distance) C4'-P energy: -13.080 bonds (distance) P-C4' energy: -15.292 flat angles C4'-P-C4' energy: -11.230 flat angles P-C4'-P energy: -7.733 tors. eta vs tors. theta energy: -3.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -89.261592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.261592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.261592 (E_RNA) where: Base-Base interactions energy: -46.760 where: short stacking energy: -31.691 Base-Backbone interact. energy: -0.140 local terms energy: -42.361465 where: bonds (distance) C4'-P energy: -12.707 bonds (distance) P-C4' energy: -12.918 flat angles C4'-P-C4' energy: -9.604 flat angles P-C4'-P energy: -5.170 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: 8, replica: 10 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -90.961974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.961974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.961974 (E_RNA) where: Base-Base interactions energy: -44.578 where: short stacking energy: -35.168 Base-Backbone interact. energy: 0.045 local terms energy: -46.429192 where: bonds (distance) C4'-P energy: -9.234 bonds (distance) P-C4' energy: -12.271 flat angles C4'-P-C4' energy: -11.415 flat angles P-C4'-P energy: -8.744 tors. eta vs tors. theta energy: -4.765 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: 7 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -80.619108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.619108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.619108 (E_RNA) where: Base-Base interactions energy: -38.725 where: short stacking energy: -29.387 Base-Backbone interact. energy: -0.174 local terms energy: -41.720169 where: bonds (distance) C4'-P energy: -11.151 bonds (distance) P-C4' energy: -14.861 flat angles C4'-P-C4' energy: -8.431 flat angles P-C4'-P energy: -9.363 tors. eta vs tors. theta energy: 2.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -83.695266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.695266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.695266 (E_RNA) where: Base-Base interactions energy: -35.997 where: short stacking energy: -31.398 Base-Backbone interact. energy: -0.516 local terms energy: -47.182669 where: bonds (distance) C4'-P energy: -9.255 bonds (distance) P-C4' energy: -13.281 flat angles C4'-P-C4' energy: -11.726 flat angles P-C4'-P energy: -7.396 tors. eta vs tors. theta energy: -5.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -198.233018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.233018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.233018 (E_RNA) where: Base-Base interactions energy: -121.630 where: short stacking energy: -65.437 Base-Backbone interact. energy: -0.064 local terms energy: -76.539015 where: bonds (distance) C4'-P energy: -13.048 bonds (distance) P-C4' energy: -13.362 flat angles C4'-P-C4' energy: -15.696 flat angles P-C4'-P energy: -12.188 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: 8 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -196.749392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.749392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.749392 (E_RNA) where: Base-Base interactions energy: -118.894 where: short stacking energy: -65.127 Base-Backbone interact. energy: -0.596 local terms energy: -77.260001 where: bonds (distance) C4'-P energy: -14.794 bonds (distance) P-C4' energy: -16.388 flat angles C4'-P-C4' energy: -13.128 flat angles P-C4'-P energy: -10.634 tors. eta vs tors. theta energy: -22.316 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: 5 ===================================== Write number: 243 Temperature: 1.000000 Total energy: -110.858225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.858225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.858225 (E_RNA) where: Base-Base interactions energy: -54.335 where: short stacking energy: -47.105 Base-Backbone interact. energy: -0.265 local terms energy: -56.257714 where: bonds (distance) C4'-P energy: -13.195 bonds (distance) P-C4' energy: -13.111 flat angles C4'-P-C4' energy: -13.380 flat angles P-C4'-P energy: -9.091 tors. eta vs tors. theta energy: -7.482 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: 9 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -104.343138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.343138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.343138 (E_RNA) where: Base-Base interactions energy: -38.735 where: short stacking energy: -38.735 Base-Backbone interact. energy: -0.221 local terms energy: -65.387107 where: bonds (distance) C4'-P energy: -14.967 bonds (distance) P-C4' energy: -16.911 flat angles C4'-P-C4' energy: -16.872 flat angles P-C4'-P energy: -9.500 tors. eta vs tors. theta energy: -7.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -132.406729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.406729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.406729 (E_RNA) where: Base-Base interactions energy: -82.195 where: short stacking energy: -29.594 Base-Backbone interact. energy: -0.731 local terms energy: -49.480805 where: bonds (distance) C4'-P energy: -13.750 bonds (distance) P-C4' energy: -11.876 flat angles C4'-P-C4' energy: -12.532 flat angles P-C4'-P energy: -5.307 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: 6, replica: 3 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -103.959791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.959791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.959791 (E_RNA) where: Base-Base interactions energy: -48.176 where: short stacking energy: -48.176 Base-Backbone interact. energy: -0.535 local terms energy: -55.248888 where: bonds (distance) C4'-P energy: -11.486 bonds (distance) P-C4' energy: -15.970 flat angles C4'-P-C4' energy: -9.363 flat angles P-C4'-P energy: -8.509 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: 7, replica: 6 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -87.832327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.832327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.832327 (E_RNA) where: Base-Base interactions energy: -35.220 where: short stacking energy: -35.220 Base-Backbone interact. energy: 1.999 local terms energy: -54.611383 where: bonds (distance) C4'-P energy: -9.582 bonds (distance) P-C4' energy: -11.944 flat angles C4'-P-C4' energy: -16.512 flat angles P-C4'-P energy: -10.231 tors. eta vs tors. theta energy: -6.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -83.616697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.616697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.616697 (E_RNA) where: Base-Base interactions energy: -37.208 where: short stacking energy: -20.877 Base-Backbone interact. energy: -0.640 local terms energy: -45.768443 where: bonds (distance) C4'-P energy: -14.926 bonds (distance) P-C4' energy: -14.190 flat angles C4'-P-C4' energy: -12.542 flat angles P-C4'-P energy: -4.302 tors. eta vs tors. theta energy: 0.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -77.958654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.958654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.958654 (E_RNA) where: Base-Base interactions energy: -29.024 where: short stacking energy: -22.213 Base-Backbone interact. energy: -0.154 local terms energy: -48.781332 where: bonds (distance) C4'-P energy: -14.401 bonds (distance) P-C4' energy: -15.487 flat angles C4'-P-C4' energy: -10.760 flat angles P-C4'-P energy: -6.992 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: 10, replica: 1 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -73.420181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.420181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.420181 (E_RNA) where: Base-Base interactions energy: -27.175 where: short stacking energy: -24.030 Base-Backbone interact. energy: -0.211 local terms energy: -46.033564 where: bonds (distance) C4'-P energy: -14.996 bonds (distance) P-C4' energy: -13.939 flat angles C4'-P-C4' energy: -10.824 flat angles P-C4'-P energy: -5.700 tors. eta vs tors. theta energy: -0.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -204.956128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.956128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.956128 (E_RNA) where: Base-Base interactions energy: -125.040 where: short stacking energy: -68.530 Base-Backbone interact. energy: -0.028 local terms energy: -79.888653 where: bonds (distance) C4'-P energy: -16.694 bonds (distance) P-C4' energy: -15.934 flat angles C4'-P-C4' energy: -16.906 flat angles P-C4'-P energy: -10.842 tors. eta vs tors. theta energy: -19.513 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: 2, replica: 8 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -190.455530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.455530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.455530 (E_RNA) where: Base-Base interactions energy: -121.066 where: short stacking energy: -61.826 Base-Backbone interact. energy: -0.656 local terms energy: -68.733696 where: bonds (distance) C4'-P energy: -14.937 bonds (distance) P-C4' energy: -17.037 flat angles C4'-P-C4' energy: -10.382 flat angles P-C4'-P energy: -10.131 tors. eta vs tors. theta energy: -16.246 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: 9 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -122.603997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.603997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.603997 (E_RNA) where: Base-Base interactions energy: -51.758 where: short stacking energy: -50.888 Base-Backbone interact. energy: -0.001 local terms energy: -70.845381 where: bonds (distance) C4'-P energy: -15.383 bonds (distance) P-C4' energy: -15.375 flat angles C4'-P-C4' energy: -13.148 flat angles P-C4'-P energy: -9.175 tors. eta vs tors. theta energy: -17.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -112.396242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.396242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.396242 (E_RNA) where: Base-Base interactions energy: -50.462 where: short stacking energy: -50.309 Base-Backbone interact. energy: -0.038 local terms energy: -61.896094 where: bonds (distance) C4'-P energy: -15.696 bonds (distance) P-C4' energy: -12.697 flat angles C4'-P-C4' energy: -16.485 flat angles P-C4'-P energy: -6.078 tors. eta vs tors. theta energy: -10.939 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: 4 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -100.687351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.687351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.687351 (E_RNA) where: Base-Base interactions energy: -46.681 where: short stacking energy: -36.587 Base-Backbone interact. energy: -0.367 local terms energy: -53.638967 where: bonds (distance) C4'-P energy: -15.473 bonds (distance) P-C4' energy: -14.375 flat angles C4'-P-C4' energy: -12.415 flat angles P-C4'-P energy: -10.038 tors. eta vs tors. theta energy: -1.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -106.029853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.029853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.029853 (E_RNA) where: Base-Base interactions energy: -48.602 where: short stacking energy: -37.309 Base-Backbone interact. energy: -0.102 local terms energy: -57.326032 where: bonds (distance) C4'-P energy: -14.183 bonds (distance) P-C4' energy: -15.928 flat angles C4'-P-C4' energy: -13.765 flat angles P-C4'-P energy: -6.104 tors. eta vs tors. theta energy: -7.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -81.660400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.660400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.660400 (E_RNA) where: Base-Base interactions energy: -33.039 where: short stacking energy: -33.039 Base-Backbone interact. energy: -0.456 local terms energy: -48.165377 where: bonds (distance) C4'-P energy: -12.845 bonds (distance) P-C4' energy: -11.114 flat angles C4'-P-C4' energy: -11.438 flat angles P-C4'-P energy: -7.365 tors. eta vs tors. theta energy: -5.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -82.702481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.702481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.702481 (E_RNA) where: Base-Base interactions energy: -46.226 where: short stacking energy: -24.844 Base-Backbone interact. energy: 0.939 local terms energy: -37.416040 where: bonds (distance) C4'-P energy: -14.566 bonds (distance) P-C4' energy: -12.324 flat angles C4'-P-C4' energy: -9.778 flat angles P-C4'-P energy: -6.106 tors. eta vs tors. theta energy: 5.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -79.554420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.554420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.554420 (E_RNA) where: Base-Base interactions energy: -29.355 where: short stacking energy: -23.910 Base-Backbone interact. energy: -0.021 local terms energy: -50.178477 where: bonds (distance) C4'-P energy: -11.663 bonds (distance) P-C4' energy: -15.653 flat angles C4'-P-C4' energy: -9.345 flat angles P-C4'-P energy: -6.371 tors. eta vs tors. theta energy: -7.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -81.972185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.972185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.972185 (E_RNA) where: Base-Base interactions energy: -32.684 where: short stacking energy: -30.237 Base-Backbone interact. energy: -0.142 local terms energy: -49.146230 where: bonds (distance) C4'-P energy: -8.446 bonds (distance) P-C4' energy: -14.920 flat angles C4'-P-C4' energy: -7.503 flat angles P-C4'-P energy: -7.653 tors. eta vs tors. theta energy: -10.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -188.357292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.357292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.357292 (E_RNA) where: Base-Base interactions energy: -113.799 where: short stacking energy: -63.614 Base-Backbone interact. energy: -0.001 local terms energy: -74.556546 where: bonds (distance) C4'-P energy: -16.076 bonds (distance) P-C4' energy: -15.314 flat angles C4'-P-C4' energy: -15.430 flat angles P-C4'-P energy: -8.705 tors. eta vs tors. theta energy: -19.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -202.306302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.306302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.306302 (E_RNA) where: Base-Base interactions energy: -129.428 where: short stacking energy: -68.565 Base-Backbone interact. energy: -0.725 local terms energy: -72.152970 where: bonds (distance) C4'-P energy: -17.841 bonds (distance) P-C4' energy: -10.093 flat angles C4'-P-C4' energy: -16.597 flat angles P-C4'-P energy: -8.873 tors. eta vs tors. theta energy: -18.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -130.951995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.951995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.951995 (E_RNA) where: Base-Base interactions energy: -62.420 where: short stacking energy: -62.420 Base-Backbone interact. energy: -0.113 local terms energy: -68.418941 where: bonds (distance) C4'-P energy: -14.956 bonds (distance) P-C4' energy: -15.188 flat angles C4'-P-C4' energy: -12.351 flat angles P-C4'-P energy: -11.355 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: 4, replica: 4 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -121.125626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.125626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.125626 (E_RNA) where: Base-Base interactions energy: -65.579 where: short stacking energy: -32.858 Base-Backbone interact. energy: -0.287 local terms energy: -55.259458 where: bonds (distance) C4'-P energy: -12.497 bonds (distance) P-C4' energy: -16.668 flat angles C4'-P-C4' energy: -14.195 flat angles P-C4'-P energy: -9.541 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: 5, replica: 5 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -111.218455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.218455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.218455 (E_RNA) where: Base-Base interactions energy: -45.329 where: short stacking energy: -36.340 Base-Backbone interact. energy: -0.204 local terms energy: -65.685192 where: bonds (distance) C4'-P energy: -13.328 bonds (distance) P-C4' energy: -15.040 flat angles C4'-P-C4' energy: -16.368 flat angles P-C4'-P energy: -14.085 tors. eta vs tors. theta energy: -6.864 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: 245 Temperature: 1.150000 Total energy: -106.120364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.120364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.120364 (E_RNA) where: Base-Base interactions energy: -60.499 where: short stacking energy: -34.156 Base-Backbone interact. energy: 0.987 local terms energy: -46.608355 where: bonds (distance) C4'-P energy: -11.039 bonds (distance) P-C4' energy: -14.002 flat angles C4'-P-C4' energy: -12.213 flat angles P-C4'-P energy: -8.649 tors. eta vs tors. theta energy: -0.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -101.107025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.107025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.107025 (E_RNA) where: Base-Base interactions energy: -53.061 where: short stacking energy: -29.790 Base-Backbone interact. energy: -0.184 local terms energy: -47.861614 where: bonds (distance) C4'-P energy: -12.928 bonds (distance) P-C4' energy: -12.320 flat angles C4'-P-C4' energy: -13.638 flat angles P-C4'-P energy: -8.937 tors. eta vs tors. theta energy: -0.039 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: 8, replica: 1 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -104.699333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.699333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.699333 (E_RNA) where: Base-Base interactions energy: -49.548 where: short stacking energy: -43.180 Base-Backbone interact. energy: -0.166 local terms energy: -54.985898 where: bonds (distance) C4'-P energy: -9.665 bonds (distance) P-C4' energy: -11.864 flat angles C4'-P-C4' energy: -10.612 flat angles P-C4'-P energy: -11.198 tors. eta vs tors. theta energy: -11.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -77.537004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.537004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.537004 (E_RNA) where: Base-Base interactions energy: -29.695 where: short stacking energy: -19.042 Base-Backbone interact. energy: -0.391 local terms energy: -47.450954 where: bonds (distance) C4'-P energy: -15.071 bonds (distance) P-C4' energy: -12.134 flat angles C4'-P-C4' energy: -14.268 flat angles P-C4'-P energy: -5.625 tors. eta vs tors. theta energy: -0.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -68.461687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -68.461687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -68.461687 (E_RNA) where: Base-Base interactions energy: -20.962 where: short stacking energy: -20.179 Base-Backbone interact. energy: -0.367 local terms energy: -47.132840 where: bonds (distance) C4'-P energy: -14.955 bonds (distance) P-C4' energy: -16.470 flat angles C4'-P-C4' energy: -8.170 flat angles P-C4'-P energy: -9.401 tors. eta vs tors. theta energy: 1.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -196.647609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.647609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.647609 (E_RNA) where: Base-Base interactions energy: -119.478 where: short stacking energy: -71.088 Base-Backbone interact. energy: -0.004 local terms energy: -77.165587 where: bonds (distance) C4'-P energy: -16.550 bonds (distance) P-C4' energy: -16.001 flat angles C4'-P-C4' energy: -15.882 flat angles P-C4'-P energy: -13.789 tors. eta vs tors. theta energy: -14.944 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: 246 Temperature: 0.950000 Total energy: -189.867640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.867640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.867640 (E_RNA) where: Base-Base interactions energy: -119.497 where: short stacking energy: -70.060 Base-Backbone interact. energy: -0.014 local terms energy: -70.357287 where: bonds (distance) C4'-P energy: -10.718 bonds (distance) P-C4' energy: -13.238 flat angles C4'-P-C4' energy: -16.230 flat angles P-C4'-P energy: -12.743 tors. eta vs tors. theta energy: -17.429 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: 246 Temperature: 1.000000 Total energy: -123.302761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.302761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.302761 (E_RNA) where: Base-Base interactions energy: -64.822 where: short stacking energy: -42.654 Base-Backbone interact. energy: -0.149 local terms energy: -58.331749 where: bonds (distance) C4'-P energy: -15.863 bonds (distance) P-C4' energy: -13.508 flat angles C4'-P-C4' energy: -12.072 flat angles P-C4'-P energy: -9.558 tors. eta vs tors. theta energy: -7.331 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: 246 Temperature: 1.050000 Total energy: -137.172521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.172521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.172521 (E_RNA) where: Base-Base interactions energy: -71.343 where: short stacking energy: -41.891 Base-Backbone interact. energy: -0.307 local terms energy: -65.523303 where: bonds (distance) C4'-P energy: -10.439 bonds (distance) P-C4' energy: -17.731 flat angles C4'-P-C4' energy: -17.148 flat angles P-C4'-P energy: -12.541 tors. eta vs tors. theta energy: -7.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -113.821991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.821991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.821991 (E_RNA) where: Base-Base interactions energy: -47.681 where: short stacking energy: -42.408 Base-Backbone interact. energy: -0.131 local terms energy: -66.009614 where: bonds (distance) C4'-P energy: -14.760 bonds (distance) P-C4' energy: -16.407 flat angles C4'-P-C4' energy: -11.936 flat angles P-C4'-P energy: -8.571 tors. eta vs tors. theta energy: -14.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -113.180920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.180920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.180920 (E_RNA) where: Base-Base interactions energy: -53.020 where: short stacking energy: -49.785 Base-Backbone interact. energy: -0.061 local terms energy: -60.099409 where: bonds (distance) C4'-P energy: -13.751 bonds (distance) P-C4' energy: -13.210 flat angles C4'-P-C4' energy: -17.218 flat angles P-C4'-P energy: -4.824 tors. eta vs tors. theta energy: -11.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -94.294764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.294764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.294764 (E_RNA) where: Base-Base interactions energy: -36.564 where: short stacking energy: -36.090 Base-Backbone interact. energy: -0.067 local terms energy: -57.663222 where: bonds (distance) C4'-P energy: -14.841 bonds (distance) P-C4' energy: -15.896 flat angles C4'-P-C4' energy: -15.513 flat angles P-C4'-P energy: -7.279 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: 8, replica: 7 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -96.370963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.370963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.370963 (E_RNA) where: Base-Base interactions energy: -37.002 where: short stacking energy: -28.992 Base-Backbone interact. energy: -0.440 local terms energy: -58.928970 where: bonds (distance) C4'-P energy: -11.407 bonds (distance) P-C4' energy: -14.462 flat angles C4'-P-C4' energy: -13.946 flat angles P-C4'-P energy: -8.312 tors. eta vs tors. theta energy: -10.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -83.716994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.716994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.716994 (E_RNA) where: Base-Base interactions energy: -30.532 where: short stacking energy: -29.715 Base-Backbone interact. energy: -0.148 local terms energy: -53.037302 where: bonds (distance) C4'-P energy: -14.318 bonds (distance) P-C4' energy: -16.675 flat angles C4'-P-C4' energy: -13.042 flat angles P-C4'-P energy: -9.436 tors. eta vs tors. theta energy: 0.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -75.449898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.449898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.449898 (E_RNA) where: Base-Base interactions energy: -25.215 where: short stacking energy: -24.504 Base-Backbone interact. energy: -0.126 local terms energy: -50.108145 where: bonds (distance) C4'-P energy: -16.475 bonds (distance) P-C4' energy: -10.523 flat angles C4'-P-C4' energy: -13.705 flat angles P-C4'-P energy: -7.262 tors. eta vs tors. theta energy: -2.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -191.567805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.567805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.567805 (E_RNA) where: Base-Base interactions energy: -117.639 where: short stacking energy: -64.067 Base-Backbone interact. energy: -1.663 local terms energy: -72.266314 where: bonds (distance) C4'-P energy: -16.521 bonds (distance) P-C4' energy: -14.326 flat angles C4'-P-C4' energy: -10.686 flat angles P-C4'-P energy: -13.678 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: 2, replica: 2 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -190.342021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.342021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.342021 (E_RNA) where: Base-Base interactions energy: -113.433 where: short stacking energy: -67.084 Base-Backbone interact. energy: -0.000 local terms energy: -76.908653 where: bonds (distance) C4'-P energy: -16.765 bonds (distance) P-C4' energy: -16.127 flat angles C4'-P-C4' energy: -14.280 flat angles P-C4'-P energy: -9.580 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: 3, replica: 9 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -124.597683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.597683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.597683 (E_RNA) where: Base-Base interactions energy: -62.772 where: short stacking energy: -43.909 Base-Backbone interact. energy: -0.129 local terms energy: -61.696536 where: bonds (distance) C4'-P energy: -14.972 bonds (distance) P-C4' energy: -13.253 flat angles C4'-P-C4' energy: -17.443 flat angles P-C4'-P energy: -7.615 tors. eta vs tors. theta energy: -8.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -141.219327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.219327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.219327 (E_RNA) where: Base-Base interactions energy: -71.576 where: short stacking energy: -47.577 Base-Backbone interact. energy: -0.125 local terms energy: -69.518423 where: bonds (distance) C4'-P energy: -15.710 bonds (distance) P-C4' energy: -15.948 flat angles C4'-P-C4' energy: -16.966 flat angles P-C4'-P energy: -10.203 tors. eta vs tors. theta energy: -10.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -120.816277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.816277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.816277 (E_RNA) where: Base-Base interactions energy: -59.523 where: short stacking energy: -31.876 Base-Backbone interact. energy: -0.277 local terms energy: -61.016997 where: bonds (distance) C4'-P energy: -13.882 bonds (distance) P-C4' energy: -17.487 flat angles C4'-P-C4' energy: -13.650 flat angles P-C4'-P energy: -10.843 tors. eta vs tors. theta energy: -5.155 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: 6, replica: 5 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -90.878802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.878802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.878802 (E_RNA) where: Base-Base interactions energy: -38.963 where: short stacking energy: -38.963 Base-Backbone interact. energy: -0.013 local terms energy: -51.902768 where: bonds (distance) C4'-P energy: -14.682 bonds (distance) P-C4' energy: -12.975 flat angles C4'-P-C4' energy: -10.923 flat angles P-C4'-P energy: -5.936 tors. eta vs tors. theta energy: -7.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -99.591161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.591161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.591161 (E_RNA) where: Base-Base interactions energy: -47.711 where: short stacking energy: -29.913 Base-Backbone interact. energy: 0.015 local terms energy: -51.895178 where: bonds (distance) C4'-P energy: -13.299 bonds (distance) P-C4' energy: -8.409 flat angles C4'-P-C4' energy: -16.587 flat angles P-C4'-P energy: -10.906 tors. eta vs tors. theta energy: -2.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -90.359267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.359267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.359267 (E_RNA) where: Base-Base interactions energy: -36.545 where: short stacking energy: -33.183 Base-Backbone interact. energy: -0.186 local terms energy: -53.627821 where: bonds (distance) C4'-P energy: -14.906 bonds (distance) P-C4' energy: -11.698 flat angles C4'-P-C4' energy: -12.495 flat angles P-C4'-P energy: -8.639 tors. eta vs tors. theta energy: -5.891 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: 247 Temperature: 1.300000 Total energy: -87.386540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.386540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.386540 (E_RNA) where: Base-Base interactions energy: -31.676 where: short stacking energy: -31.676 Base-Backbone interact. energy: -0.739 local terms energy: -54.971543 where: bonds (distance) C4'-P energy: -8.487 bonds (distance) P-C4' energy: -15.457 flat angles C4'-P-C4' energy: -14.043 flat angles P-C4'-P energy: -10.104 tors. eta vs tors. theta energy: -6.881 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: 6 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -78.632027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.632027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.632027 (E_RNA) where: Base-Base interactions energy: -33.775 where: short stacking energy: -33.775 Base-Backbone interact. energy: -0.067 local terms energy: -44.790655 where: bonds (distance) C4'-P energy: -10.522 bonds (distance) P-C4' energy: -11.956 flat angles C4'-P-C4' energy: -11.516 flat angles P-C4'-P energy: -9.030 tors. eta vs tors. theta energy: -1.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -196.914898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.914898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.914898 (E_RNA) where: Base-Base interactions energy: -121.742 where: short stacking energy: -71.344 Base-Backbone interact. energy: -0.009 local terms energy: -75.164175 where: bonds (distance) C4'-P energy: -15.096 bonds (distance) P-C4' energy: -17.432 flat angles C4'-P-C4' energy: -14.658 flat angles P-C4'-P energy: -11.497 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: 2, replica: 8 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -179.256957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.256957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.256957 (E_RNA) where: Base-Base interactions energy: -111.248 where: short stacking energy: -59.241 Base-Backbone interact. energy: 0.272 local terms energy: -68.281448 where: bonds (distance) C4'-P energy: -13.422 bonds (distance) P-C4' energy: -11.258 flat angles C4'-P-C4' energy: -16.430 flat angles P-C4'-P energy: -11.060 tors. eta vs tors. theta energy: -16.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -125.413259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.413259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.413259 (E_RNA) where: Base-Base interactions energy: -62.185 where: short stacking energy: -50.822 Base-Backbone interact. energy: -0.057 local terms energy: -63.171766 where: bonds (distance) C4'-P energy: -9.098 bonds (distance) P-C4' energy: -17.461 flat angles C4'-P-C4' energy: -14.575 flat angles P-C4'-P energy: -10.399 tors. eta vs tors. theta energy: -11.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -102.246441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.246441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.246441 (E_RNA) where: Base-Base interactions energy: -39.408 where: short stacking energy: -39.408 Base-Backbone interact. energy: -0.478 local terms energy: -62.359846 where: bonds (distance) C4'-P energy: -14.475 bonds (distance) P-C4' energy: -15.700 flat angles C4'-P-C4' energy: -14.194 flat angles P-C4'-P energy: -10.823 tors. eta vs tors. theta energy: -7.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -102.910257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.910257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.910257 (E_RNA) where: Base-Base interactions energy: -45.791 where: short stacking energy: -45.791 Base-Backbone interact. energy: -0.055 local terms energy: -57.064474 where: bonds (distance) C4'-P energy: -14.273 bonds (distance) P-C4' energy: -14.168 flat angles C4'-P-C4' energy: -14.083 flat angles P-C4'-P energy: -5.523 tors. eta vs tors. theta energy: -9.019 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: 3 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -106.947699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.947699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.947699 (E_RNA) where: Base-Base interactions energy: -54.855 where: short stacking energy: -39.933 Base-Backbone interact. energy: -0.183 local terms energy: -51.910390 where: bonds (distance) C4'-P energy: -10.406 bonds (distance) P-C4' energy: -12.846 flat angles C4'-P-C4' energy: -13.849 flat angles P-C4'-P energy: -9.503 tors. eta vs tors. theta energy: -5.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -88.613473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.613473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.613473 (E_RNA) where: Base-Base interactions energy: -38.457 where: short stacking energy: -32.539 Base-Backbone interact. energy: -0.047 local terms energy: -50.110062 where: bonds (distance) C4'-P energy: -14.645 bonds (distance) P-C4' energy: -14.616 flat angles C4'-P-C4' energy: -13.254 flat angles P-C4'-P energy: -7.339 tors. eta vs tors. theta energy: -0.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -104.162726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.162726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.162726 (E_RNA) where: Base-Base interactions energy: -42.486 where: short stacking energy: -42.486 Base-Backbone interact. energy: -0.105 local terms energy: -61.571390 where: bonds (distance) C4'-P energy: -15.275 bonds (distance) P-C4' energy: -17.280 flat angles C4'-P-C4' energy: -12.856 flat angles P-C4'-P energy: -8.643 tors. eta vs tors. theta energy: -7.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -90.454891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.454891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.454891 (E_RNA) where: Base-Base interactions energy: -39.704 where: short stacking energy: -39.598 Base-Backbone interact. energy: -0.322 local terms energy: -50.428870 where: bonds (distance) C4'-P energy: -12.402 bonds (distance) P-C4' energy: -14.620 flat angles C4'-P-C4' energy: -8.750 flat angles P-C4'-P energy: -9.815 tors. eta vs tors. theta energy: -4.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -81.424053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.424053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.424053 (E_RNA) where: Base-Base interactions energy: -29.757 where: short stacking energy: -27.779 Base-Backbone interact. energy: 0.564 local terms energy: -52.230671 where: bonds (distance) C4'-P energy: -9.321 bonds (distance) P-C4' energy: -12.390 flat angles C4'-P-C4' energy: -15.805 flat angles P-C4'-P energy: -11.092 tors. eta vs tors. theta energy: -3.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -197.062869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.062869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.062869 (E_RNA) where: Base-Base interactions energy: -115.951 where: short stacking energy: -64.509 Base-Backbone interact. energy: -0.548 local terms energy: -80.563441 where: bonds (distance) C4'-P energy: -15.491 bonds (distance) P-C4' energy: -14.864 flat angles C4'-P-C4' energy: -16.906 flat angles P-C4'-P energy: -14.368 tors. eta vs tors. theta energy: -18.935 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: 8 ===================================== Write number: 249 Temperature: 0.950000 Total energy: -192.420635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.420635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.420635 (E_RNA) where: Base-Base interactions energy: -120.225 where: short stacking energy: -64.723 Base-Backbone interact. energy: -0.028 local terms energy: -72.167314 where: bonds (distance) C4'-P energy: -15.383 bonds (distance) P-C4' energy: -12.095 flat angles C4'-P-C4' energy: -10.932 flat angles P-C4'-P energy: -11.730 tors. eta vs tors. theta energy: -22.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -109.800974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.800974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.800974 (E_RNA) where: Base-Base interactions energy: -46.767 where: short stacking energy: -42.416 Base-Backbone interact. energy: -0.254 local terms energy: -62.779595 where: bonds (distance) C4'-P energy: -15.062 bonds (distance) P-C4' energy: -17.150 flat angles C4'-P-C4' energy: -12.906 flat angles P-C4'-P energy: -6.294 tors. eta vs tors. theta energy: -11.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -110.283311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.283311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.283311 (E_RNA) where: Base-Base interactions energy: -46.994 where: short stacking energy: -46.994 Base-Backbone interact. energy: -0.014 local terms energy: -63.275083 where: bonds (distance) C4'-P energy: -15.365 bonds (distance) P-C4' energy: -17.749 flat angles C4'-P-C4' energy: -14.182 flat angles P-C4'-P energy: -9.035 tors. eta vs tors. theta energy: -6.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -118.635393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.635393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.635393 (E_RNA) where: Base-Base interactions energy: -51.534 where: short stacking energy: -39.966 Base-Backbone interact. energy: 0.779 local terms energy: -67.881277 where: bonds (distance) C4'-P energy: -14.620 bonds (distance) P-C4' energy: -17.584 flat angles C4'-P-C4' energy: -16.756 flat angles P-C4'-P energy: -9.977 tors. eta vs tors. theta energy: -8.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -114.469881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.469881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.469881 (E_RNA) where: Base-Base interactions energy: -56.693 where: short stacking energy: -38.812 Base-Backbone interact. energy: -0.162 local terms energy: -57.614611 where: bonds (distance) C4'-P energy: -14.695 bonds (distance) P-C4' energy: -12.880 flat angles C4'-P-C4' energy: -14.101 flat angles P-C4'-P energy: -8.696 tors. eta vs tors. theta energy: -7.243 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: 7, replica: 1 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -92.903466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.903466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.903466 (E_RNA) where: Base-Base interactions energy: -33.267 where: short stacking energy: -31.789 Base-Backbone interact. energy: -0.008 local terms energy: -59.628259 where: bonds (distance) C4'-P energy: -16.251 bonds (distance) P-C4' energy: -16.379 flat angles C4'-P-C4' energy: -16.075 flat angles P-C4'-P energy: -2.862 tors. eta vs tors. theta energy: -8.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -97.186903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.186903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.186903 (E_RNA) where: Base-Base interactions energy: -34.845 where: short stacking energy: -32.203 Base-Backbone interact. energy: -0.105 local terms energy: -62.236680 where: bonds (distance) C4'-P energy: -15.472 bonds (distance) P-C4' energy: -15.049 flat angles C4'-P-C4' energy: -12.516 flat angles P-C4'-P energy: -9.661 tors. eta vs tors. theta energy: -9.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -81.232718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.232718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.232718 (E_RNA) where: Base-Base interactions energy: -31.012 where: short stacking energy: -22.187 Base-Backbone interact. energy: -0.137 local terms energy: -50.083339 where: bonds (distance) C4'-P energy: -16.123 bonds (distance) P-C4' energy: -13.251 flat angles C4'-P-C4' energy: -12.245 flat angles P-C4'-P energy: -8.985 tors. eta vs tors. theta energy: 0.520 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: 7 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -89.206964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.206964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.206964 (E_RNA) where: Base-Base interactions energy: -38.160 where: short stacking energy: -24.977 Base-Backbone interact. energy: -0.428 local terms energy: -50.618869 where: bonds (distance) C4'-P energy: -16.624 bonds (distance) P-C4' energy: -13.167 flat angles C4'-P-C4' energy: -8.303 flat angles P-C4'-P energy: -9.109 tors. eta vs tors. theta energy: -3.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -201.038144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.038144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.038144 (E_RNA) where: Base-Base interactions energy: -124.062 where: short stacking energy: -76.146 Base-Backbone interact. energy: -0.414 local terms energy: -76.561581 where: bonds (distance) C4'-P energy: -16.012 bonds (distance) P-C4' energy: -15.262 flat angles C4'-P-C4' energy: -13.498 flat angles P-C4'-P energy: -9.786 tors. eta vs tors. theta energy: -22.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -181.589670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.589670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.589670 (E_RNA) where: Base-Base interactions energy: -110.944 where: short stacking energy: -55.584 Base-Backbone interact. energy: 1.222 local terms energy: -71.868203 where: bonds (distance) C4'-P energy: -14.211 bonds (distance) P-C4' energy: -16.964 flat angles C4'-P-C4' energy: -16.867 flat angles P-C4'-P energy: -10.859 tors. eta vs tors. theta energy: -12.967 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: 3, replica: 5 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -133.512733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.512733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.512733 (E_RNA) where: Base-Base interactions energy: -61.267 where: short stacking energy: -61.267 Base-Backbone interact. energy: -0.000 local terms energy: -72.245670 where: bonds (distance) C4'-P energy: -10.997 bonds (distance) P-C4' energy: -17.699 flat angles C4'-P-C4' energy: -16.156 flat angles P-C4'-P energy: -8.918 tors. eta vs tors. theta energy: -18.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -122.039876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.039876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.039876 (E_RNA) where: Base-Base interactions energy: -62.088 where: short stacking energy: -35.448 Base-Backbone interact. energy: -0.095 local terms energy: -59.857301 where: bonds (distance) C4'-P energy: -14.040 bonds (distance) P-C4' energy: -15.747 flat angles C4'-P-C4' energy: -11.890 flat angles P-C4'-P energy: -10.896 tors. eta vs tors. theta energy: -7.284 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: 3 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -103.340926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.340926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.340926 (E_RNA) where: Base-Base interactions energy: -43.279 where: short stacking energy: -32.506 Base-Backbone interact. energy: -0.006 local terms energy: -60.055547 where: bonds (distance) C4'-P energy: -14.106 bonds (distance) P-C4' energy: -16.238 flat angles C4'-P-C4' energy: -15.458 flat angles P-C4'-P energy: -6.952 tors. eta vs tors. theta energy: -7.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -96.110598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.110598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.110598 (E_RNA) where: Base-Base interactions energy: -42.100 where: short stacking energy: -39.934 Base-Backbone interact. energy: -0.302 local terms energy: -53.708176 where: bonds (distance) C4'-P energy: -8.888 bonds (distance) P-C4' energy: -15.798 flat angles C4'-P-C4' energy: -15.444 flat angles P-C4'-P energy: -7.090 tors. eta vs tors. theta energy: -6.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -93.269067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.269067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.269067 (E_RNA) where: Base-Base interactions energy: -28.932 where: short stacking energy: -25.205 Base-Backbone interact. energy: -0.153 local terms energy: -64.184877 where: bonds (distance) C4'-P energy: -14.868 bonds (distance) P-C4' energy: -14.611 flat angles C4'-P-C4' energy: -16.941 flat angles P-C4'-P energy: -11.922 tors. eta vs tors. theta energy: -5.843 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: 250 Temperature: 1.250000 Total energy: -82.823975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.823975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.823975 (E_RNA) where: Base-Base interactions energy: -25.935 where: short stacking energy: -21.308 Base-Backbone interact. energy: -0.322 local terms energy: -56.566678 where: bonds (distance) C4'-P energy: -13.986 bonds (distance) P-C4' energy: -12.356 flat angles C4'-P-C4' energy: -13.055 flat angles P-C4'-P energy: -11.977 tors. eta vs tors. theta energy: -5.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -77.515564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.515564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.515564 (E_RNA) where: Base-Base interactions energy: -26.447 where: short stacking energy: -26.447 Base-Backbone interact. energy: -0.125 local terms energy: -50.944146 where: bonds (distance) C4'-P energy: -13.945 bonds (distance) P-C4' energy: -13.659 flat angles C4'-P-C4' energy: -13.951 flat angles P-C4'-P energy: -8.359 tors. eta vs tors. theta energy: -1.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -80.314092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.314092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.314092 (E_RNA) where: Base-Base interactions energy: -32.344 where: short stacking energy: -27.005 Base-Backbone interact. energy: -0.139 local terms energy: -47.831422 where: bonds (distance) C4'-P energy: -11.699 bonds (distance) P-C4' energy: -10.281 flat angles C4'-P-C4' energy: -11.902 flat angles P-C4'-P energy: -9.716 tors. eta vs tors. theta energy: -4.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -189.915914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.915914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.915914 (E_RNA) where: Base-Base interactions energy: -119.944 where: short stacking energy: -71.159 Base-Backbone interact. energy: -0.001 local terms energy: -69.971078 where: bonds (distance) C4'-P energy: -13.201 bonds (distance) P-C4' energy: -14.443 flat angles C4'-P-C4' energy: -13.128 flat angles P-C4'-P energy: -11.130 tors. eta vs tors. theta energy: -18.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -133.546126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.546126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.546126 (E_RNA) where: Base-Base interactions energy: -59.712 where: short stacking energy: -59.712 Base-Backbone interact. energy: -0.032 local terms energy: -73.802299 where: bonds (distance) C4'-P energy: -12.994 bonds (distance) P-C4' energy: -18.654 flat angles C4'-P-C4' energy: -15.083 flat angles P-C4'-P energy: -12.870 tors. eta vs tors. theta energy: -14.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -169.196334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.196334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.196334 (E_RNA) where: Base-Base interactions energy: -107.603 where: short stacking energy: -52.656 Base-Backbone interact. energy: -0.535 local terms energy: -61.058541 where: bonds (distance) C4'-P energy: -15.229 bonds (distance) P-C4' energy: -12.687 flat angles C4'-P-C4' energy: -11.720 flat angles P-C4'-P energy: -10.406 tors. eta vs tors. theta energy: -11.017 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: 9 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -131.686708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.686708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.686708 (E_RNA) where: Base-Base interactions energy: -66.292 where: short stacking energy: -43.797 Base-Backbone interact. energy: -0.533 local terms energy: -64.861392 where: bonds (distance) C4'-P energy: -15.428 bonds (distance) P-C4' energy: -14.535 flat angles C4'-P-C4' energy: -13.190 flat angles P-C4'-P energy: -11.046 tors. eta vs tors. theta energy: -10.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -97.163388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.163388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.163388 (E_RNA) where: Base-Base interactions energy: -52.923 where: short stacking energy: -33.576 Base-Backbone interact. energy: 1.268 local terms energy: -45.507834 where: bonds (distance) C4'-P energy: -12.998 bonds (distance) P-C4' energy: -16.278 flat angles C4'-P-C4' energy: -14.392 flat angles P-C4'-P energy: 0.760 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: 6, replica: 6 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -107.666807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.666807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.666807 (E_RNA) where: Base-Base interactions energy: -55.688 where: short stacking energy: -40.200 Base-Backbone interact. energy: 0.051 local terms energy: -52.030021 where: bonds (distance) C4'-P energy: -11.556 bonds (distance) P-C4' energy: -17.975 flat angles C4'-P-C4' energy: -11.914 flat angles P-C4'-P energy: -3.196 tors. eta vs tors. theta energy: -7.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -90.152523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.152523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.152523 (E_RNA) where: Base-Base interactions energy: -32.907 where: short stacking energy: -32.907 Base-Backbone interact. energy: -0.168 local terms energy: -57.076772 where: bonds (distance) C4'-P energy: -15.942 bonds (distance) P-C4' energy: -12.755 flat angles C4'-P-C4' energy: -12.937 flat angles P-C4'-P energy: -11.626 tors. eta vs tors. theta energy: -3.818 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: 7 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -101.671738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.671738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.671738 (E_RNA) where: Base-Base interactions energy: -49.234 where: short stacking energy: -39.161 Base-Backbone interact. energy: -0.329 local terms energy: -52.108300 where: bonds (distance) C4'-P energy: -13.498 bonds (distance) P-C4' energy: -10.375 flat angles C4'-P-C4' energy: -11.968 flat angles P-C4'-P energy: -9.397 tors. eta vs tors. theta energy: -6.870 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: 1 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -87.058641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.058641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.058641 (E_RNA) where: Base-Base interactions energy: -35.697 where: short stacking energy: -28.132 Base-Backbone interact. energy: 1.490 local terms energy: -52.851442 where: bonds (distance) C4'-P energy: -14.545 bonds (distance) P-C4' energy: -17.436 flat angles C4'-P-C4' energy: -10.980 flat angles P-C4'-P energy: -7.266 tors. eta vs tors. theta energy: -2.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -86.807295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.807295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.807295 (E_RNA) where: Base-Base interactions energy: -38.174 where: short stacking energy: -31.606 Base-Backbone interact. energy: 2.424 local terms energy: -51.057031 where: bonds (distance) C4'-P energy: -13.956 bonds (distance) P-C4' energy: -16.020 flat angles C4'-P-C4' energy: -9.332 flat angles P-C4'-P energy: -4.923 tors. eta vs tors. theta energy: -6.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -204.480412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.480412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.480412 (E_RNA) where: Base-Base interactions energy: -123.547 where: short stacking energy: -76.105 Base-Backbone interact. energy: -0.021 local terms energy: -80.912266 where: bonds (distance) C4'-P energy: -11.013 bonds (distance) P-C4' energy: -17.221 flat angles C4'-P-C4' energy: -19.045 flat angles P-C4'-P energy: -12.216 tors. eta vs tors. theta energy: -21.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -120.008179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.008179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.008179 (E_RNA) where: Base-Base interactions energy: -49.402 where: short stacking energy: -47.345 Base-Backbone interact. energy: -0.004 local terms energy: -70.602376 where: bonds (distance) C4'-P energy: -16.403 bonds (distance) P-C4' energy: -16.034 flat angles C4'-P-C4' energy: -13.465 flat angles P-C4'-P energy: -11.006 tors. eta vs tors. theta energy: -13.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -144.997419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.997419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.997419 (E_RNA) where: Base-Base interactions energy: -88.345 where: short stacking energy: -48.209 Base-Backbone interact. energy: -0.413 local terms energy: -56.239160 where: bonds (distance) C4'-P energy: -12.194 bonds (distance) P-C4' energy: -15.839 flat angles C4'-P-C4' energy: -11.749 flat angles P-C4'-P energy: -10.162 tors. eta vs tors. theta energy: -6.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -142.633553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.633553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.633553 (E_RNA) where: Base-Base interactions energy: -81.273 where: short stacking energy: -41.049 Base-Backbone interact. energy: -1.232 local terms energy: -60.128481 where: bonds (distance) C4'-P energy: -13.373 bonds (distance) P-C4' energy: -17.538 flat angles C4'-P-C4' energy: -12.325 flat angles P-C4'-P energy: -12.062 tors. eta vs tors. theta energy: -4.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -95.620383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.620383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.620383 (E_RNA) where: Base-Base interactions energy: -35.544 where: short stacking energy: -29.026 Base-Backbone interact. energy: 0.422 local terms energy: -60.498399 where: bonds (distance) C4'-P energy: -15.792 bonds (distance) P-C4' energy: -14.274 flat angles C4'-P-C4' energy: -13.711 flat angles P-C4'-P energy: -9.993 tors. eta vs tors. theta energy: -6.729 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: 3 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -108.311787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.311787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.311787 (E_RNA) where: Base-Base interactions energy: -49.522 where: short stacking energy: -38.731 Base-Backbone interact. energy: -0.423 local terms energy: -58.366709 where: bonds (distance) C4'-P energy: -13.228 bonds (distance) P-C4' energy: -10.029 flat angles C4'-P-C4' energy: -13.795 flat angles P-C4'-P energy: -9.730 tors. eta vs tors. theta energy: -11.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -91.682222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.682222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.682222 (E_RNA) where: Base-Base interactions energy: -42.759 where: short stacking energy: -35.988 Base-Backbone interact. energy: -0.078 local terms energy: -48.845478 where: bonds (distance) C4'-P energy: -11.380 bonds (distance) P-C4' energy: -15.620 flat angles C4'-P-C4' energy: -12.432 flat angles P-C4'-P energy: -7.429 tors. eta vs tors. theta energy: -1.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -94.170588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.170588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.170588 (E_RNA) where: Base-Base interactions energy: -34.290 where: short stacking energy: -34.390 Base-Backbone interact. energy: 0.906 local terms energy: -60.786410 where: bonds (distance) C4'-P energy: -11.924 bonds (distance) P-C4' energy: -12.062 flat angles C4'-P-C4' energy: -17.886 flat angles P-C4'-P energy: -10.888 tors. eta vs tors. theta energy: -8.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 252 Temperature: 1.300000 Total energy: -80.660496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.660496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.660496 (E_RNA) where: Base-Base interactions energy: -35.797 where: short stacking energy: -20.018 Base-Backbone interact. energy: -0.044 local terms energy: -44.818916 where: bonds (distance) C4'-P energy: -12.488 bonds (distance) P-C4' energy: -13.462 flat angles C4'-P-C4' energy: -11.694 flat angles P-C4'-P energy: -5.732 tors. eta vs tors. theta energy: -1.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -76.063173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.063173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.063173 (E_RNA) where: Base-Base interactions energy: -34.126 where: short stacking energy: -32.773 Base-Backbone interact. energy: -0.165 local terms energy: -41.771621 where: bonds (distance) C4'-P energy: -11.901 bonds (distance) P-C4' energy: -8.655 flat angles C4'-P-C4' energy: -12.909 flat angles P-C4'-P energy: -5.304 tors. eta vs tors. theta energy: -3.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -205.229650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.229650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.229650 (E_RNA) where: Base-Base interactions energy: -125.754 where: short stacking energy: -75.180 Base-Backbone interact. energy: -0.000 local terms energy: -79.475180 where: bonds (distance) C4'-P energy: -15.772 bonds (distance) P-C4' energy: -15.363 flat angles C4'-P-C4' energy: -13.779 flat angles P-C4'-P energy: -12.308 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: 2, replica: 8 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -172.634912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.634912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.634912 (E_RNA) where: Base-Base interactions energy: -102.722 where: short stacking energy: -63.350 Base-Backbone interact. energy: -0.037 local terms energy: -69.876621 where: bonds (distance) C4'-P energy: -16.325 bonds (distance) P-C4' energy: -16.568 flat angles C4'-P-C4' energy: -13.786 flat angles P-C4'-P energy: -6.981 tors. eta vs tors. theta energy: -16.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -122.618107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.618107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.618107 (E_RNA) where: Base-Base interactions energy: -57.953 where: short stacking energy: -57.953 Base-Backbone interact. energy: -0.176 local terms energy: -64.489009 where: bonds (distance) C4'-P energy: -13.597 bonds (distance) P-C4' energy: -13.934 flat angles C4'-P-C4' energy: -14.165 flat angles P-C4'-P energy: -10.057 tors. eta vs tors. theta energy: -12.736 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: 6 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -90.989925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.989925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.989925 (E_RNA) where: Base-Base interactions energy: -38.086 where: short stacking energy: -38.086 Base-Backbone interact. energy: -0.131 local terms energy: -52.772934 where: bonds (distance) C4'-P energy: -11.401 bonds (distance) P-C4' energy: -15.304 flat angles C4'-P-C4' energy: -13.031 flat angles P-C4'-P energy: -7.887 tors. eta vs tors. theta energy: -5.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -112.354362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.354362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.354362 (E_RNA) where: Base-Base interactions energy: -50.515 where: short stacking energy: -37.063 Base-Backbone interact. energy: -0.192 local terms energy: -61.647778 where: bonds (distance) C4'-P energy: -16.926 bonds (distance) P-C4' energy: -16.322 flat angles C4'-P-C4' energy: -16.354 flat angles P-C4'-P energy: -5.710 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: 6, replica: 4 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -97.510194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.510194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.510194 (E_RNA) where: Base-Base interactions energy: -42.065 where: short stacking energy: -40.138 Base-Backbone interact. energy: -0.098 local terms energy: -55.347183 where: bonds (distance) C4'-P energy: -9.466 bonds (distance) P-C4' energy: -11.538 flat angles C4'-P-C4' energy: -17.716 flat angles P-C4'-P energy: -8.046 tors. eta vs tors. theta energy: -8.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -103.340044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.340044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.340044 (E_RNA) where: Base-Base interactions energy: -43.986 where: short stacking energy: -43.986 Base-Backbone interact. energy: -0.066 local terms energy: -59.287905 where: bonds (distance) C4'-P energy: -14.744 bonds (distance) P-C4' energy: -14.970 flat angles C4'-P-C4' energy: -14.412 flat angles P-C4'-P energy: -7.823 tors. eta vs tors. theta energy: -7.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -84.024021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.024021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.024021 (E_RNA) where: Base-Base interactions energy: -40.580 where: short stacking energy: -23.852 Base-Backbone interact. energy: -0.196 local terms energy: -43.248622 where: bonds (distance) C4'-P energy: -10.131 bonds (distance) P-C4' energy: -15.295 flat angles C4'-P-C4' energy: -8.192 flat angles P-C4'-P energy: -9.132 tors. eta vs tors. theta energy: -0.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -80.516997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.516997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.516997 (E_RNA) where: Base-Base interactions energy: -32.664 where: short stacking energy: -28.992 Base-Backbone interact. energy: -0.323 local terms energy: -47.530621 where: bonds (distance) C4'-P energy: -10.937 bonds (distance) P-C4' energy: -9.548 flat angles C4'-P-C4' energy: -11.573 flat angles P-C4'-P energy: -8.943 tors. eta vs tors. theta energy: -6.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -76.535104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.535104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.535104 (E_RNA) where: Base-Base interactions energy: -27.774 where: short stacking energy: -27.774 Base-Backbone interact. energy: -0.216 local terms energy: -48.544437 where: bonds (distance) C4'-P energy: -13.117 bonds (distance) P-C4' energy: -13.847 flat angles C4'-P-C4' energy: -12.374 flat angles P-C4'-P energy: -8.075 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: 1, replica: 2 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -205.477232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.477232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.477232 (E_RNA) where: Base-Base interactions energy: -120.700 where: short stacking energy: -72.598 Base-Backbone interact. energy: -0.002 local terms energy: -84.775409 where: bonds (distance) C4'-P energy: -16.268 bonds (distance) P-C4' energy: -17.771 flat angles C4'-P-C4' energy: -15.305 flat angles P-C4'-P energy: -13.827 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: 2, replica: 8 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -177.513678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.513678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.513678 (E_RNA) where: Base-Base interactions energy: -112.043 where: short stacking energy: -55.878 Base-Backbone interact. energy: -0.056 local terms energy: -65.415050 where: bonds (distance) C4'-P energy: -14.362 bonds (distance) P-C4' energy: -14.548 flat angles C4'-P-C4' energy: -12.244 flat angles P-C4'-P energy: -6.784 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: 3, replica: 6 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -110.267972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.267972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.267972 (E_RNA) where: Base-Base interactions energy: -48.528 where: short stacking energy: -43.746 Base-Backbone interact. energy: 2.768 local terms energy: -64.508843 where: bonds (distance) C4'-P energy: -14.416 bonds (distance) P-C4' energy: -16.143 flat angles C4'-P-C4' energy: -13.477 flat angles P-C4'-P energy: -10.135 tors. eta vs tors. theta energy: -10.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -121.078210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.078210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.078210 (E_RNA) where: Base-Base interactions energy: -58.888 where: short stacking energy: -49.780 Base-Backbone interact. energy: 0.009 local terms energy: -62.199068 where: bonds (distance) C4'-P energy: -12.772 bonds (distance) P-C4' energy: -12.154 flat angles C4'-P-C4' energy: -15.615 flat angles P-C4'-P energy: -12.787 tors. eta vs tors. theta energy: -8.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -106.194152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.194152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.194152 (E_RNA) where: Base-Base interactions energy: -46.710 where: short stacking energy: -42.355 Base-Backbone interact. energy: -0.226 local terms energy: -59.258709 where: bonds (distance) C4'-P energy: -13.602 bonds (distance) P-C4' energy: -14.045 flat angles C4'-P-C4' energy: -14.144 flat angles P-C4'-P energy: -10.578 tors. eta vs tors. theta energy: -6.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -91.541309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.541309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.541309 (E_RNA) where: Base-Base interactions energy: -40.086 where: short stacking energy: -26.067 Base-Backbone interact. energy: -1.220 local terms energy: -50.235735 where: bonds (distance) C4'-P energy: -14.131 bonds (distance) P-C4' energy: -13.197 flat angles C4'-P-C4' energy: -11.619 flat angles P-C4'-P energy: -7.979 tors. eta vs tors. theta energy: -3.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -103.997129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.997129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.997129 (E_RNA) where: Base-Base interactions energy: -54.272 where: short stacking energy: -36.533 Base-Backbone interact. energy: -0.216 local terms energy: -49.508619 where: bonds (distance) C4'-P energy: -10.793 bonds (distance) P-C4' energy: -15.868 flat angles C4'-P-C4' energy: -11.759 flat angles P-C4'-P energy: -7.158 tors. eta vs tors. theta energy: -3.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -87.115128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.115128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.115128 (E_RNA) where: Base-Base interactions energy: -32.915 where: short stacking energy: -32.915 Base-Backbone interact. energy: -0.305 local terms energy: -53.895178 where: bonds (distance) C4'-P energy: -13.900 bonds (distance) P-C4' energy: -9.749 flat angles C4'-P-C4' energy: -13.383 flat angles P-C4'-P energy: -11.299 tors. eta vs tors. theta energy: -5.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -80.864790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.864790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.864790 (E_RNA) where: Base-Base interactions energy: -29.712 where: short stacking energy: -22.862 Base-Backbone interact. energy: 0.826 local terms energy: -51.978833 where: bonds (distance) C4'-P energy: -13.034 bonds (distance) P-C4' energy: -15.970 flat angles C4'-P-C4' energy: -11.334 flat angles P-C4'-P energy: -8.944 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: 7 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -77.256401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.256401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.256401 (E_RNA) where: Base-Base interactions energy: -32.632 where: short stacking energy: -32.632 Base-Backbone interact. energy: -0.093 local terms energy: -44.531201 where: bonds (distance) C4'-P energy: -12.130 bonds (distance) P-C4' energy: -16.417 flat angles C4'-P-C4' energy: -6.017 flat angles P-C4'-P energy: -3.964 tors. eta vs tors. theta energy: -6.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -208.267289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.267289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.267289 (E_RNA) where: Base-Base interactions energy: -137.690 where: short stacking energy: -71.666 Base-Backbone interact. energy: -0.053 local terms energy: -70.523858 where: bonds (distance) C4'-P energy: -14.144 bonds (distance) P-C4' energy: -11.747 flat angles C4'-P-C4' energy: -17.503 flat angles P-C4'-P energy: -10.132 tors. eta vs tors. theta energy: -16.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -145.662174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.662174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.662174 (E_RNA) where: Base-Base interactions energy: -92.009 where: short stacking energy: -45.000 Base-Backbone interact. energy: 1.482 local terms energy: -55.135091 where: bonds (distance) C4'-P energy: -13.490 bonds (distance) P-C4' energy: -16.059 flat angles C4'-P-C4' energy: -11.226 flat angles P-C4'-P energy: -5.844 tors. eta vs tors. theta energy: -8.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -129.171297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.171297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.171297 (E_RNA) where: Base-Base interactions energy: -62.915 where: short stacking energy: -38.527 Base-Backbone interact. energy: -0.061 local terms energy: -66.195479 where: bonds (distance) C4'-P energy: -17.105 bonds (distance) P-C4' energy: -15.082 flat angles C4'-P-C4' energy: -15.732 flat angles P-C4'-P energy: -9.387 tors. eta vs tors. theta energy: -8.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -136.164172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.164172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.164172 (E_RNA) where: Base-Base interactions energy: -70.307 where: short stacking energy: -59.864 Base-Backbone interact. energy: 0.868 local terms energy: -66.725330 where: bonds (distance) C4'-P energy: -14.537 bonds (distance) P-C4' energy: -12.703 flat angles C4'-P-C4' energy: -12.693 flat angles P-C4'-P energy: -9.691 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: 5 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -114.731344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.731344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.731344 (E_RNA) where: Base-Base interactions energy: -52.626 where: short stacking energy: -40.927 Base-Backbone interact. energy: -0.134 local terms energy: -61.971338 where: bonds (distance) C4'-P energy: -14.056 bonds (distance) P-C4' energy: -14.614 flat angles C4'-P-C4' energy: -15.060 flat angles P-C4'-P energy: -7.838 tors. eta vs tors. theta energy: -10.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -92.672761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.672761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.672761 (E_RNA) where: Base-Base interactions energy: -34.931 where: short stacking energy: -36.331 Base-Backbone interact. energy: -1.064 local terms energy: -56.677368 where: bonds (distance) C4'-P energy: -8.530 bonds (distance) P-C4' energy: -16.663 flat angles C4'-P-C4' energy: -16.216 flat angles P-C4'-P energy: -8.098 tors. eta vs tors. theta energy: -7.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -92.593624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.593624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.593624 (E_RNA) where: Base-Base interactions energy: -36.043 where: short stacking energy: -36.043 Base-Backbone interact. energy: -0.114 local terms energy: -56.436691 where: bonds (distance) C4'-P energy: -9.359 bonds (distance) P-C4' energy: -11.084 flat angles C4'-P-C4' energy: -17.075 flat angles P-C4'-P energy: -10.601 tors. eta vs tors. theta energy: -8.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -93.172611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.172611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.172611 (E_RNA) where: Base-Base interactions energy: -44.899 where: short stacking energy: -29.571 Base-Backbone interact. energy: 0.231 local terms energy: -48.504339 where: bonds (distance) C4'-P energy: -8.920 bonds (distance) P-C4' energy: -17.165 flat angles C4'-P-C4' energy: -12.743 flat angles P-C4'-P energy: -5.847 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: 9, replica: 3 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -78.841654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.841654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.841654 (E_RNA) where: Base-Base interactions energy: -29.055 where: short stacking energy: -29.055 Base-Backbone interact. energy: -0.074 local terms energy: -49.712937 where: bonds (distance) C4'-P energy: -10.021 bonds (distance) P-C4' energy: -12.924 flat angles C4'-P-C4' energy: -12.707 flat angles P-C4'-P energy: -9.247 tors. eta vs tors. theta energy: -4.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -75.918948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.918948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.918948 (E_RNA) where: Base-Base interactions energy: -33.508 where: short stacking energy: -20.036 Base-Backbone interact. energy: -0.713 local terms energy: -41.698389 where: bonds (distance) C4'-P energy: -9.657 bonds (distance) P-C4' energy: -14.965 flat angles C4'-P-C4' energy: -9.429 flat angles P-C4'-P energy: -8.318 tors. eta vs tors. theta energy: 0.670 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: 1, replica: 2 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -191.185109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.185109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.185109 (E_RNA) where: Base-Base interactions energy: -115.931 where: short stacking energy: -63.580 Base-Backbone interact. energy: -0.009 local terms energy: -75.245759 where: bonds (distance) C4'-P energy: -15.028 bonds (distance) P-C4' energy: -14.222 flat angles C4'-P-C4' energy: -17.065 flat angles P-C4'-P energy: -10.292 tors. eta vs tors. theta energy: -18.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -181.544267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.544267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.544267 (E_RNA) where: Base-Base interactions energy: -117.610 where: short stacking energy: -63.709 Base-Backbone interact. energy: -0.004 local terms energy: -63.930386 where: bonds (distance) C4'-P energy: -15.216 bonds (distance) P-C4' energy: -16.421 flat angles C4'-P-C4' energy: -7.845 flat angles P-C4'-P energy: -10.984 tors. eta vs tors. theta energy: -13.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -149.904525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.904525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.904525 (E_RNA) where: Base-Base interactions energy: -82.115 where: short stacking energy: -52.800 Base-Backbone interact. energy: -0.742 local terms energy: -67.047468 where: bonds (distance) C4'-P energy: -12.000 bonds (distance) P-C4' energy: -14.292 flat angles C4'-P-C4' energy: -13.714 flat angles P-C4'-P energy: -8.289 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: 4, replica: 6 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -118.269112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.269112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.269112 (E_RNA) where: Base-Base interactions energy: -45.818 where: short stacking energy: -45.818 Base-Backbone interact. energy: -0.014 local terms energy: -72.437151 where: bonds (distance) C4'-P energy: -18.528 bonds (distance) P-C4' energy: -16.688 flat angles C4'-P-C4' energy: -13.634 flat angles P-C4'-P energy: -9.271 tors. eta vs tors. theta energy: -14.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -102.539645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.539645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.539645 (E_RNA) where: Base-Base interactions energy: -41.382 where: short stacking energy: -41.226 Base-Backbone interact. energy: -0.009 local terms energy: -61.149155 where: bonds (distance) C4'-P energy: -16.305 bonds (distance) P-C4' energy: -13.948 flat angles C4'-P-C4' energy: -15.966 flat angles P-C4'-P energy: -9.859 tors. eta vs tors. theta energy: -5.071 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: 9 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -105.563420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.563420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.563420 (E_RNA) where: Base-Base interactions energy: -55.363 where: short stacking energy: -39.951 Base-Backbone interact. energy: -0.157 local terms energy: -50.042711 where: bonds (distance) C4'-P energy: -10.969 bonds (distance) P-C4' energy: -16.992 flat angles C4'-P-C4' energy: -13.137 flat angles P-C4'-P energy: -5.072 tors. eta vs tors. theta energy: -3.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -89.573390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.573390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.573390 (E_RNA) where: Base-Base interactions energy: -31.383 where: short stacking energy: -31.215 Base-Backbone interact. energy: -0.009 local terms energy: -58.182007 where: bonds (distance) C4'-P energy: -15.834 bonds (distance) P-C4' energy: -16.087 flat angles C4'-P-C4' energy: -9.162 flat angles P-C4'-P energy: -9.264 tors. eta vs tors. theta energy: -7.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -85.706376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.706376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.706376 (E_RNA) where: Base-Base interactions energy: -30.429 where: short stacking energy: -26.895 Base-Backbone interact. energy: -0.081 local terms energy: -55.195938 where: bonds (distance) C4'-P energy: -15.087 bonds (distance) P-C4' energy: -13.979 flat angles C4'-P-C4' energy: -16.017 flat angles P-C4'-P energy: -6.995 tors. eta vs tors. theta energy: -3.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -87.484206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.484206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.484206 (E_RNA) where: Base-Base interactions energy: -33.877 where: short stacking energy: -28.583 Base-Backbone interact. energy: -0.288 local terms energy: -53.319854 where: bonds (distance) C4'-P energy: -10.657 bonds (distance) P-C4' energy: -15.777 flat angles C4'-P-C4' energy: -11.404 flat angles P-C4'-P energy: -9.877 tors. eta vs tors. theta energy: -5.604 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: 3 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -83.613295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.613295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.613295 (E_RNA) where: Base-Base interactions energy: -40.664 where: short stacking energy: -17.695 Base-Backbone interact. energy: -0.802 local terms energy: -42.147696 where: bonds (distance) C4'-P energy: -14.318 bonds (distance) P-C4' energy: -17.609 flat angles C4'-P-C4' energy: -9.740 flat angles P-C4'-P energy: -5.141 tors. eta vs tors. theta energy: 4.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -195.855669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.855669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.855669 (E_RNA) where: Base-Base interactions energy: -124.908 where: short stacking energy: -75.376 Base-Backbone interact. energy: -0.003 local terms energy: -70.945146 where: bonds (distance) C4'-P energy: -13.233 bonds (distance) P-C4' energy: -13.812 flat angles C4'-P-C4' energy: -15.060 flat angles P-C4'-P energy: -12.310 tors. eta vs tors. theta energy: -16.530 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: 257 Temperature: 0.950000 Total energy: -140.365221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.365221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.365221 (E_RNA) where: Base-Base interactions energy: -80.076 where: short stacking energy: -49.432 Base-Backbone interact. energy: -0.156 local terms energy: -60.132959 where: bonds (distance) C4'-P energy: -17.212 bonds (distance) P-C4' energy: -17.170 flat angles C4'-P-C4' energy: -13.927 flat angles P-C4'-P energy: -1.412 tors. eta vs tors. theta energy: -10.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -156.916664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.916664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.916664 (E_RNA) where: Base-Base interactions energy: -89.202 where: short stacking energy: -61.789 Base-Backbone interact. energy: -0.093 local terms energy: -67.621297 where: bonds (distance) C4'-P energy: -12.234 bonds (distance) P-C4' energy: -16.590 flat angles C4'-P-C4' energy: -14.221 flat angles P-C4'-P energy: -8.883 tors. eta vs tors. theta energy: -15.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -116.993485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.993485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.993485 (E_RNA) where: Base-Base interactions energy: -50.109 where: short stacking energy: -50.109 Base-Backbone interact. energy: -0.141 local terms energy: -66.744015 where: bonds (distance) C4'-P energy: -16.263 bonds (distance) P-C4' energy: -13.539 flat angles C4'-P-C4' energy: -13.722 flat angles P-C4'-P energy: -11.866 tors. eta vs tors. theta energy: -11.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -108.568308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.568308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.568308 (E_RNA) where: Base-Base interactions energy: -38.216 where: short stacking energy: -38.216 Base-Backbone interact. energy: -0.010 local terms energy: -70.342466 where: bonds (distance) C4'-P energy: -17.402 bonds (distance) P-C4' energy: -15.795 flat angles C4'-P-C4' energy: -17.069 flat angles P-C4'-P energy: -9.973 tors. eta vs tors. theta energy: -10.103 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: 9 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -102.326657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.326657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.326657 (E_RNA) where: Base-Base interactions energy: -43.709 where: short stacking energy: -43.547 Base-Backbone interact. energy: -0.580 local terms energy: -58.037622 where: bonds (distance) C4'-P energy: -15.338 bonds (distance) P-C4' energy: -13.429 flat angles C4'-P-C4' energy: -14.680 flat angles P-C4'-P energy: -6.477 tors. eta vs tors. theta energy: -8.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -100.823921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.823921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.823921 (E_RNA) where: Base-Base interactions energy: -47.718 where: short stacking energy: -42.353 Base-Backbone interact. energy: -0.008 local terms energy: -53.096980 where: bonds (distance) C4'-P energy: -14.095 bonds (distance) P-C4' energy: -9.488 flat angles C4'-P-C4' energy: -13.903 flat angles P-C4'-P energy: -4.285 tors. eta vs tors. theta energy: -11.327 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: 7 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -99.765472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.765472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.765472 (E_RNA) where: Base-Base interactions energy: -44.065 where: short stacking energy: -42.408 Base-Backbone interact. energy: -0.106 local terms energy: -55.593562 where: bonds (distance) C4'-P energy: -13.884 bonds (distance) P-C4' energy: -11.818 flat angles C4'-P-C4' energy: -13.706 flat angles P-C4'-P energy: -6.630 tors. eta vs tors. theta energy: -9.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -78.318853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.318853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.318853 (E_RNA) where: Base-Base interactions energy: -26.068 where: short stacking energy: -26.068 Base-Backbone interact. energy: -0.373 local terms energy: -51.877777 where: bonds (distance) C4'-P energy: -11.573 bonds (distance) P-C4' energy: -16.590 flat angles C4'-P-C4' energy: -13.326 flat angles P-C4'-P energy: -6.856 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: 10, replica: 3 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -85.055841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.055841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.055841 (E_RNA) where: Base-Base interactions energy: -36.354 where: short stacking energy: -24.698 Base-Backbone interact. energy: 0.880 local terms energy: -49.581402 where: bonds (distance) C4'-P energy: -13.055 bonds (distance) P-C4' energy: -10.739 flat angles C4'-P-C4' energy: -11.223 flat angles P-C4'-P energy: -5.917 tors. eta vs tors. theta energy: -8.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -194.189229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.189229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.189229 (E_RNA) where: Base-Base interactions energy: -116.696 where: short stacking energy: -65.472 Base-Backbone interact. energy: -0.128 local terms energy: -77.365499 where: bonds (distance) C4'-P energy: -14.654 bonds (distance) P-C4' energy: -17.041 flat angles C4'-P-C4' energy: -16.219 flat angles P-C4'-P energy: -12.137 tors. eta vs tors. theta energy: -17.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -111.828249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.828249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.828249 (E_RNA) where: Base-Base interactions energy: -60.690 where: short stacking energy: -26.719 Base-Backbone interact. energy: 1.281 local terms energy: -52.419972 where: bonds (distance) C4'-P energy: -16.397 bonds (distance) P-C4' energy: -16.434 flat angles C4'-P-C4' energy: -11.207 flat angles P-C4'-P energy: -6.782 tors. eta vs tors. theta energy: -1.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -160.834747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.834747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.834747 (E_RNA) where: Base-Base interactions energy: -93.574 where: short stacking energy: -58.062 Base-Backbone interact. energy: -0.172 local terms energy: -67.088687 where: bonds (distance) C4'-P energy: -13.096 bonds (distance) P-C4' energy: -14.405 flat angles C4'-P-C4' energy: -13.953 flat angles P-C4'-P energy: -11.452 tors. eta vs tors. theta energy: -14.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -113.909470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.909470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.909470 (E_RNA) where: Base-Base interactions energy: -64.388 where: short stacking energy: -41.518 Base-Backbone interact. energy: -0.149 local terms energy: -49.372841 where: bonds (distance) C4'-P energy: -14.984 bonds (distance) P-C4' energy: -13.954 flat angles C4'-P-C4' energy: -12.216 flat angles P-C4'-P energy: -5.096 tors. eta vs tors. theta energy: -3.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -108.261893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.261893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.261893 (E_RNA) where: Base-Base interactions energy: -52.406 where: short stacking energy: -27.390 Base-Backbone interact. energy: -0.838 local terms energy: -55.017770 where: bonds (distance) C4'-P energy: -16.529 bonds (distance) P-C4' energy: -15.731 flat angles C4'-P-C4' energy: -12.740 flat angles P-C4'-P energy: -10.470 tors. eta vs tors. theta energy: 0.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -106.912169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.912169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.912169 (E_RNA) where: Base-Base interactions energy: -46.680 where: short stacking energy: -41.510 Base-Backbone interact. energy: 1.360 local terms energy: -61.591703 where: bonds (distance) C4'-P energy: -16.272 bonds (distance) P-C4' energy: -8.484 flat angles C4'-P-C4' energy: -17.906 flat angles P-C4'-P energy: -11.356 tors. eta vs tors. theta energy: -7.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -86.950253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.950253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.950253 (E_RNA) where: Base-Base interactions energy: -34.139 where: short stacking energy: -34.139 Base-Backbone interact. energy: -0.178 local terms energy: -52.633692 where: bonds (distance) C4'-P energy: -13.366 bonds (distance) P-C4' energy: -13.293 flat angles C4'-P-C4' energy: -12.067 flat angles P-C4'-P energy: -9.691 tors. eta vs tors. theta energy: -4.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -78.672530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.672530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.672530 (E_RNA) where: Base-Base interactions energy: -37.634 where: short stacking energy: -28.642 Base-Backbone interact. energy: -1.266 local terms energy: -39.772874 where: bonds (distance) C4'-P energy: -8.730 bonds (distance) P-C4' energy: -14.826 flat angles C4'-P-C4' energy: -7.693 flat angles P-C4'-P energy: -8.303 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: 9, replica: 10 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -82.451270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.451270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.451270 (E_RNA) where: Base-Base interactions energy: -25.991 where: short stacking energy: -25.991 Base-Backbone interact. energy: -0.124 local terms energy: -56.335978 where: bonds (distance) C4'-P energy: -16.777 bonds (distance) P-C4' energy: -12.027 flat angles C4'-P-C4' energy: -15.316 flat angles P-C4'-P energy: -6.391 tors. eta vs tors. theta energy: -5.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -69.315504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -69.315504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -69.315504 (E_RNA) where: Base-Base interactions energy: -19.129 where: short stacking energy: -19.129 Base-Backbone interact. energy: -0.209 local terms energy: -49.978430 where: bonds (distance) C4'-P energy: -13.855 bonds (distance) P-C4' energy: -17.062 flat angles C4'-P-C4' energy: -11.469 flat angles P-C4'-P energy: -11.189 tors. eta vs tors. theta energy: 3.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -208.671703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.671703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.671703 (E_RNA) where: Base-Base interactions energy: -123.940 where: short stacking energy: -77.376 Base-Backbone interact. energy: -0.644 local terms energy: -84.088582 where: bonds (distance) C4'-P energy: -13.609 bonds (distance) P-C4' energy: -16.231 flat angles C4'-P-C4' energy: -18.065 flat angles P-C4'-P energy: -12.451 tors. eta vs tors. theta energy: -23.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -151.131909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.131909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.131909 (E_RNA) where: Base-Base interactions energy: -87.086 where: short stacking energy: -50.213 Base-Backbone interact. energy: -0.609 local terms energy: -63.437245 where: bonds (distance) C4'-P energy: -14.103 bonds (distance) P-C4' energy: -13.528 flat angles C4'-P-C4' energy: -11.038 flat angles P-C4'-P energy: -9.560 tors. eta vs tors. theta energy: -15.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -119.402634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.402634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.402634 (E_RNA) where: Base-Base interactions energy: -53.745 where: short stacking energy: -42.069 Base-Backbone interact. energy: -0.758 local terms energy: -64.899576 where: bonds (distance) C4'-P energy: -14.686 bonds (distance) P-C4' energy: -13.106 flat angles C4'-P-C4' energy: -13.461 flat angles P-C4'-P energy: -11.914 tors. eta vs tors. theta energy: -11.734 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: 259 Temperature: 1.050000 Total energy: -102.011099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.011099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.011099 (E_RNA) where: Base-Base interactions energy: -48.264 where: short stacking energy: -35.718 Base-Backbone interact. energy: -0.095 local terms energy: -53.652321 where: bonds (distance) C4'-P energy: -14.406 bonds (distance) P-C4' energy: -14.155 flat angles C4'-P-C4' energy: -13.720 flat angles P-C4'-P energy: -5.052 tors. eta vs tors. theta energy: -6.319 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: 5 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -119.591746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.591746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.591746 (E_RNA) where: Base-Base interactions energy: -69.522 where: short stacking energy: -42.233 Base-Backbone interact. energy: -0.025 local terms energy: -50.044594 where: bonds (distance) C4'-P energy: -14.099 bonds (distance) P-C4' energy: -9.198 flat angles C4'-P-C4' energy: -13.053 flat angles P-C4'-P energy: -6.494 tors. eta vs tors. theta energy: -7.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -96.271530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.271530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.271530 (E_RNA) where: Base-Base interactions energy: -43.088 where: short stacking energy: -43.088 Base-Backbone interact. energy: -0.139 local terms energy: -53.044329 where: bonds (distance) C4'-P energy: -16.765 bonds (distance) P-C4' energy: -8.332 flat angles C4'-P-C4' energy: -13.190 flat angles P-C4'-P energy: -6.830 tors. eta vs tors. theta energy: -7.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -95.001402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.001402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.001402 (E_RNA) where: Base-Base interactions energy: -41.528 where: short stacking energy: -39.844 Base-Backbone interact. energy: -0.041 local terms energy: -53.432446 where: bonds (distance) C4'-P energy: -13.474 bonds (distance) P-C4' energy: -16.628 flat angles C4'-P-C4' energy: -5.441 flat angles P-C4'-P energy: -9.611 tors. eta vs tors. theta energy: -8.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -85.881972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.881972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.881972 (E_RNA) where: Base-Base interactions energy: -36.796 where: short stacking energy: -26.403 Base-Backbone interact. energy: 0.102 local terms energy: -49.188094 where: bonds (distance) C4'-P energy: -10.037 bonds (distance) P-C4' energy: -16.289 flat angles C4'-P-C4' energy: -12.162 flat angles P-C4'-P energy: -7.788 tors. eta vs tors. theta energy: -2.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -79.363305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.363305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.363305 (E_RNA) where: Base-Base interactions energy: -30.027 where: short stacking energy: -28.198 Base-Backbone interact. energy: 0.485 local terms energy: -49.821360 where: bonds (distance) C4'-P energy: -12.360 bonds (distance) P-C4' energy: -16.044 flat angles C4'-P-C4' energy: -12.300 flat angles P-C4'-P energy: -6.247 tors. eta vs tors. theta energy: -2.870 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: 10, replica: 3 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -69.442003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -69.442003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -69.442003 (E_RNA) where: Base-Base interactions energy: -19.177 where: short stacking energy: -16.869 Base-Backbone interact. energy: -0.147 local terms energy: -50.117881 where: bonds (distance) C4'-P energy: -15.394 bonds (distance) P-C4' energy: -13.497 flat angles C4'-P-C4' energy: -14.005 flat angles P-C4'-P energy: -7.036 tors. eta vs tors. theta energy: -0.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -206.227282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.227282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.227282 (E_RNA) where: Base-Base interactions energy: -124.280 where: short stacking energy: -72.933 Base-Backbone interact. energy: -0.002 local terms energy: -81.945362 where: bonds (distance) C4'-P energy: -16.032 bonds (distance) P-C4' energy: -15.981 flat angles C4'-P-C4' energy: -14.748 flat angles P-C4'-P energy: -13.299 tors. eta vs tors. theta energy: -21.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -157.054313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.054313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.054313 (E_RNA) where: Base-Base interactions energy: -91.173 where: short stacking energy: -49.640 Base-Backbone interact. energy: 0.116 local terms energy: -65.996886 where: bonds (distance) C4'-P energy: -14.230 bonds (distance) P-C4' energy: -16.442 flat angles C4'-P-C4' energy: -15.702 flat angles P-C4'-P energy: -8.957 tors. eta vs tors. theta energy: -10.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 260 Temperature: 1.000000 Total energy: -118.450230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.450230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.450230 (E_RNA) where: Base-Base interactions energy: -58.115 where: short stacking energy: -35.610 Base-Backbone interact. energy: -1.028 local terms energy: -59.307556 where: bonds (distance) C4'-P energy: -14.963 bonds (distance) P-C4' energy: -14.734 flat angles C4'-P-C4' energy: -14.725 flat angles P-C4'-P energy: -9.118 tors. eta vs tors. theta energy: -5.766 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: 9 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -109.604865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.604865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.604865 (E_RNA) where: Base-Base interactions energy: -44.290 where: short stacking energy: -33.171 Base-Backbone interact. energy: -0.228 local terms energy: -65.087120 where: bonds (distance) C4'-P energy: -15.585 bonds (distance) P-C4' energy: -17.277 flat angles C4'-P-C4' energy: -16.465 flat angles P-C4'-P energy: -9.718 tors. eta vs tors. theta energy: -6.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -105.845677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.845677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.845677 (E_RNA) where: Base-Base interactions energy: -51.989 where: short stacking energy: -42.466 Base-Backbone interact. energy: -0.049 local terms energy: -53.807570 where: bonds (distance) C4'-P energy: -7.864 bonds (distance) P-C4' energy: -15.022 flat angles C4'-P-C4' energy: -14.941 flat angles P-C4'-P energy: -7.897 tors. eta vs tors. theta energy: -8.083 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: 5 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -92.328505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.328505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.328505 (E_RNA) where: Base-Base interactions energy: -33.158 where: short stacking energy: -33.158 Base-Backbone interact. energy: -0.007 local terms energy: -59.164158 where: bonds (distance) C4'-P energy: -14.212 bonds (distance) P-C4' energy: -18.028 flat angles C4'-P-C4' energy: -13.720 flat angles P-C4'-P energy: -6.308 tors. eta vs tors. theta energy: -6.896 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: 260 Temperature: 1.200000 Total energy: -111.585854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.585854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.585854 (E_RNA) where: Base-Base interactions energy: -46.525 where: short stacking energy: -40.570 Base-Backbone interact. energy: -0.028 local terms energy: -65.032839 where: bonds (distance) C4'-P energy: -15.195 bonds (distance) P-C4' energy: -15.614 flat angles C4'-P-C4' energy: -9.472 flat angles P-C4'-P energy: -13.487 tors. eta vs tors. theta energy: -11.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -84.710476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.710476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.710476 (E_RNA) where: Base-Base interactions energy: -32.448 where: short stacking energy: -28.332 Base-Backbone interact. energy: -0.068 local terms energy: -52.194368 where: bonds (distance) C4'-P energy: -13.548 bonds (distance) P-C4' energy: -12.088 flat angles C4'-P-C4' energy: -12.024 flat angles P-C4'-P energy: -10.576 tors. eta vs tors. theta energy: -3.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -83.602239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.602239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.602239 (E_RNA) where: Base-Base interactions energy: -35.686 where: short stacking energy: -32.714 Base-Backbone interact. energy: -0.219 local terms energy: -47.697608 where: bonds (distance) C4'-P energy: -12.082 bonds (distance) P-C4' energy: -15.298 flat angles C4'-P-C4' energy: -10.341 flat angles P-C4'-P energy: -5.117 tors. eta vs tors. theta energy: -4.859 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: 260 Temperature: 1.350000 Total energy: -70.183543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -70.183543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -70.183543 (E_RNA) where: Base-Base interactions energy: -20.714 where: short stacking energy: -20.714 Base-Backbone interact. energy: -0.017 local terms energy: -49.451659 where: bonds (distance) C4'-P energy: -8.423 bonds (distance) P-C4' energy: -16.899 flat angles C4'-P-C4' energy: -9.052 flat angles P-C4'-P energy: -10.875 tors. eta vs tors. theta energy: -4.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -201.707900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.707900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.707900 (E_RNA) where: Base-Base interactions energy: -126.678 where: short stacking energy: -69.359 Base-Backbone interact. energy: -1.205 local terms energy: -73.825090 where: bonds (distance) C4'-P energy: -14.629 bonds (distance) P-C4' energy: -13.384 flat angles C4'-P-C4' energy: -14.872 flat angles P-C4'-P energy: -6.973 tors. eta vs tors. theta energy: -23.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -165.839828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.839828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.839828 (E_RNA) where: Base-Base interactions energy: -101.482 where: short stacking energy: -54.332 Base-Backbone interact. energy: -0.330 local terms energy: -64.027901 where: bonds (distance) C4'-P energy: -14.252 bonds (distance) P-C4' energy: -16.275 flat angles C4'-P-C4' energy: -16.848 flat angles P-C4'-P energy: -7.716 tors. eta vs tors. theta energy: -8.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -149.770537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.770537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.770537 (E_RNA) where: Base-Base interactions energy: -82.737 where: short stacking energy: -55.200 Base-Backbone interact. energy: -0.160 local terms energy: -66.873554 where: bonds (distance) C4'-P energy: -12.325 bonds (distance) P-C4' energy: -15.780 flat angles C4'-P-C4' energy: -15.520 flat angles P-C4'-P energy: -10.094 tors. eta vs tors. theta energy: -13.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -117.050371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.050371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.050371 (E_RNA) where: Base-Base interactions energy: -58.357 where: short stacking energy: -27.368 Base-Backbone interact. energy: -0.284 local terms energy: -58.408814 where: bonds (distance) C4'-P energy: -16.963 bonds (distance) P-C4' energy: -15.762 flat angles C4'-P-C4' energy: -15.796 flat angles P-C4'-P energy: -9.721 tors. eta vs tors. theta energy: -0.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -117.746034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.746034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.746034 (E_RNA) where: Base-Base interactions energy: -60.397 where: short stacking energy: -45.169 Base-Backbone interact. energy: -0.325 local terms energy: -57.024375 where: bonds (distance) C4'-P energy: -14.256 bonds (distance) P-C4' energy: -13.414 flat angles C4'-P-C4' energy: -10.819 flat angles P-C4'-P energy: -7.764 tors. eta vs tors. theta energy: -10.772 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: 10 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -94.214266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.214266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.214266 (E_RNA) where: Base-Base interactions energy: -42.431 where: short stacking energy: -29.371 Base-Backbone interact. energy: -0.685 local terms energy: -51.098214 where: bonds (distance) C4'-P energy: -13.386 bonds (distance) P-C4' energy: -12.785 flat angles C4'-P-C4' energy: -11.504 flat angles P-C4'-P energy: -8.996 tors. eta vs tors. theta energy: -4.428 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: 261 Temperature: 1.200000 Total energy: -94.800909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.800909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.800909 (E_RNA) where: Base-Base interactions energy: -32.540 where: short stacking energy: -32.640 Base-Backbone interact. energy: -0.460 local terms energy: -61.800988 where: bonds (distance) C4'-P energy: -13.250 bonds (distance) P-C4' energy: -16.914 flat angles C4'-P-C4' energy: -14.060 flat angles P-C4'-P energy: -11.056 tors. eta vs tors. theta energy: -6.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -95.925346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.925346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.925346 (E_RNA) where: Base-Base interactions energy: -37.520 where: short stacking energy: -35.562 Base-Backbone interact. energy: 2.571 local terms energy: -60.976197 where: bonds (distance) C4'-P energy: -15.986 bonds (distance) P-C4' energy: -12.842 flat angles C4'-P-C4' energy: -15.742 flat angles P-C4'-P energy: -9.898 tors. eta vs tors. theta energy: -6.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -73.567113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.567113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.567113 (E_RNA) where: Base-Base interactions energy: -28.360 where: short stacking energy: -28.360 Base-Backbone interact. energy: 0.362 local terms energy: -45.568385 where: bonds (distance) C4'-P energy: -9.049 bonds (distance) P-C4' energy: -14.392 flat angles C4'-P-C4' energy: -12.633 flat angles P-C4'-P energy: -9.848 tors. eta vs tors. theta energy: 0.354 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: 10, replica: 7 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -83.406548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.406548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.406548 (E_RNA) where: Base-Base interactions energy: -30.571 where: short stacking energy: -28.644 Base-Backbone interact. energy: -0.289 local terms energy: -52.547051 where: bonds (distance) C4'-P energy: -11.056 bonds (distance) P-C4' energy: -12.154 flat angles C4'-P-C4' energy: -14.543 flat angles P-C4'-P energy: -7.195 tors. eta vs tors. theta energy: -7.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -179.560425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.560425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.560425 (E_RNA) where: Base-Base interactions energy: -109.751 where: short stacking energy: -49.575 Base-Backbone interact. energy: -0.033 local terms energy: -69.776111 where: bonds (distance) C4'-P energy: -14.930 bonds (distance) P-C4' energy: -13.143 flat angles C4'-P-C4' energy: -16.437 flat angles P-C4'-P energy: -11.767 tors. eta vs tors. theta energy: -13.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -200.508712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.508712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.508712 (E_RNA) where: Base-Base interactions energy: -121.992 where: short stacking energy: -76.605 Base-Backbone interact. energy: -0.005 local terms energy: -78.511151 where: bonds (distance) C4'-P energy: -14.592 bonds (distance) P-C4' energy: -13.692 flat angles C4'-P-C4' energy: -17.234 flat angles P-C4'-P energy: -9.058 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: 4 ===================================== Write number: 262 Temperature: 1.000000 Total energy: -142.671420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.671420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.671420 (E_RNA) where: Base-Base interactions energy: -84.557 where: short stacking energy: -55.774 Base-Backbone interact. energy: -0.025 local terms energy: -58.088980 where: bonds (distance) C4'-P energy: -12.886 bonds (distance) P-C4' energy: -12.572 flat angles C4'-P-C4' energy: -12.874 flat angles P-C4'-P energy: -8.117 tors. eta vs tors. theta energy: -11.640 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: 1 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -107.951566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.951566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.951566 (E_RNA) where: Base-Base interactions energy: -49.192 where: short stacking energy: -38.146 Base-Backbone interact. energy: -0.222 local terms energy: -58.538367 where: bonds (distance) C4'-P energy: -15.986 bonds (distance) P-C4' energy: -15.831 flat angles C4'-P-C4' energy: -12.412 flat angles P-C4'-P energy: -11.013 tors. eta vs tors. theta energy: -3.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -110.519473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.519473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.519473 (E_RNA) where: Base-Base interactions energy: -47.717 where: short stacking energy: -46.481 Base-Backbone interact. energy: -0.091 local terms energy: -62.712306 where: bonds (distance) C4'-P energy: -12.936 bonds (distance) P-C4' energy: -17.216 flat angles C4'-P-C4' energy: -13.765 flat angles P-C4'-P energy: -5.130 tors. eta vs tors. theta energy: -13.665 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: 6, replica: 10 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -100.977917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.977917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.977917 (E_RNA) where: Base-Base interactions energy: -39.512 where: short stacking energy: -39.512 Base-Backbone interact. energy: -0.112 local terms energy: -61.353903 where: bonds (distance) C4'-P energy: -15.564 bonds (distance) P-C4' energy: -14.634 flat angles C4'-P-C4' energy: -14.615 flat angles P-C4'-P energy: -10.054 tors. eta vs tors. theta energy: -6.485 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: 7, replica: 3 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -90.138101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.138101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.138101 (E_RNA) where: Base-Base interactions energy: -35.496 where: short stacking energy: -33.278 Base-Backbone interact. energy: -0.074 local terms energy: -54.568212 where: bonds (distance) C4'-P energy: -15.502 bonds (distance) P-C4' energy: -15.189 flat angles C4'-P-C4' energy: -12.652 flat angles P-C4'-P energy: -9.515 tors. eta vs tors. theta energy: -1.710 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: 8, replica: 5 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -93.951691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.951691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.951691 (E_RNA) where: Base-Base interactions energy: -49.616 where: short stacking energy: -28.430 Base-Backbone interact. energy: -0.100 local terms energy: -44.235624 where: bonds (distance) C4'-P energy: -10.063 bonds (distance) P-C4' energy: -8.528 flat angles C4'-P-C4' energy: -15.543 flat angles P-C4'-P energy: -7.685 tors. eta vs tors. theta energy: -2.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -88.295746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.295746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.295746 (E_RNA) where: Base-Base interactions energy: -28.692 where: short stacking energy: -25.955 Base-Backbone interact. energy: -0.184 local terms energy: -59.419734 where: bonds (distance) C4'-P energy: -11.412 bonds (distance) P-C4' energy: -14.613 flat angles C4'-P-C4' energy: -14.326 flat angles P-C4'-P energy: -10.989 tors. eta vs tors. theta energy: -8.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -68.135283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -68.135283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -68.135283 (E_RNA) where: Base-Base interactions energy: -24.086 where: short stacking energy: -21.254 Base-Backbone interact. energy: -0.163 local terms energy: -43.886713 where: bonds (distance) C4'-P energy: -8.350 bonds (distance) P-C4' energy: -14.870 flat angles C4'-P-C4' energy: -12.708 flat angles P-C4'-P energy: -9.259 tors. eta vs tors. theta energy: 1.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -185.438734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.438734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.438734 (E_RNA) where: Base-Base interactions energy: -109.287 where: short stacking energy: -63.784 Base-Backbone interact. energy: -0.785 local terms energy: -75.366467 where: bonds (distance) C4'-P energy: -16.976 bonds (distance) P-C4' energy: -13.605 flat angles C4'-P-C4' energy: -16.549 flat angles P-C4'-P energy: -11.068 tors. eta vs tors. theta energy: -17.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -206.294630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.294630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.294630 (E_RNA) where: Base-Base interactions energy: -123.109 where: short stacking energy: -73.141 Base-Backbone interact. energy: -1.144 local terms energy: -82.042329 where: bonds (distance) C4'-P energy: -16.296 bonds (distance) P-C4' energy: -16.392 flat angles C4'-P-C4' energy: -16.169 flat angles P-C4'-P energy: -8.600 tors. eta vs tors. theta energy: -24.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -146.190794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.190794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.190794 (E_RNA) where: Base-Base interactions energy: -78.483 where: short stacking energy: -47.995 Base-Backbone interact. energy: -0.002 local terms energy: -67.705890 where: bonds (distance) C4'-P energy: -15.212 bonds (distance) P-C4' energy: -15.152 flat angles C4'-P-C4' energy: -16.012 flat angles P-C4'-P energy: -10.038 tors. eta vs tors. theta energy: -11.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -103.725666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.725666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.725666 (E_RNA) where: Base-Base interactions energy: -44.455 where: short stacking energy: -44.066 Base-Backbone interact. energy: -0.097 local terms energy: -59.173330 where: bonds (distance) C4'-P energy: -14.620 bonds (distance) P-C4' energy: -13.887 flat angles C4'-P-C4' energy: -14.655 flat angles P-C4'-P energy: -5.696 tors. eta vs tors. theta energy: -10.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -110.861189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.861189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.861189 (E_RNA) where: Base-Base interactions energy: -43.237 where: short stacking energy: -42.949 Base-Backbone interact. energy: -0.704 local terms energy: -66.919673 where: bonds (distance) C4'-P energy: -14.625 bonds (distance) P-C4' energy: -17.503 flat angles C4'-P-C4' energy: -13.112 flat angles P-C4'-P energy: -6.229 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: 6, replica: 3 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -101.244499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.244499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.244499 (E_RNA) where: Base-Base interactions energy: -45.474 where: short stacking energy: -41.516 Base-Backbone interact. energy: -0.264 local terms energy: -55.505810 where: bonds (distance) C4'-P energy: -7.546 bonds (distance) P-C4' energy: -12.240 flat angles C4'-P-C4' energy: -13.234 flat angles P-C4'-P energy: -12.440 tors. eta vs tors. theta energy: -10.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -91.733696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.733696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.733696 (E_RNA) where: Base-Base interactions energy: -31.504 where: short stacking energy: -22.867 Base-Backbone interact. energy: -0.041 local terms energy: -60.188677 where: bonds (distance) C4'-P energy: -14.689 bonds (distance) P-C4' energy: -13.501 flat angles C4'-P-C4' energy: -17.033 flat angles P-C4'-P energy: -14.276 tors. eta vs tors. theta energy: -0.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -88.626420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.626420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.626420 (E_RNA) where: Base-Base interactions energy: -37.650 where: short stacking energy: -23.417 Base-Backbone interact. energy: -0.129 local terms energy: -50.847674 where: bonds (distance) C4'-P energy: -11.839 bonds (distance) P-C4' energy: -14.801 flat angles C4'-P-C4' energy: -14.637 flat angles P-C4'-P energy: -7.436 tors. eta vs tors. theta energy: -2.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -73.573597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.573597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.573597 (E_RNA) where: Base-Base interactions energy: -36.670 where: short stacking energy: -34.767 Base-Backbone interact. energy: 0.756 local terms energy: -37.659314 where: bonds (distance) C4'-P energy: -11.767 bonds (distance) P-C4' energy: -9.598 flat angles C4'-P-C4' energy: -7.399 flat angles P-C4'-P energy: -5.730 tors. eta vs tors. theta energy: -3.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -76.752920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.752920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.752920 (E_RNA) where: Base-Base interactions energy: -29.572 where: short stacking energy: -29.572 Base-Backbone interact. energy: -0.001 local terms energy: -47.180149 where: bonds (distance) C4'-P energy: -9.798 bonds (distance) P-C4' energy: -12.348 flat angles C4'-P-C4' energy: -11.275 flat angles P-C4'-P energy: -9.414 tors. eta vs tors. theta energy: -4.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -192.917229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.917229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.917229 (E_RNA) where: Base-Base interactions energy: -115.471 where: short stacking energy: -67.576 Base-Backbone interact. energy: -0.009 local terms energy: -77.437232 where: bonds (distance) C4'-P energy: -16.744 bonds (distance) P-C4' energy: -12.777 flat angles C4'-P-C4' energy: -14.427 flat angles P-C4'-P energy: -14.928 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: 2, replica: 8 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -182.653968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.653968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.653968 (E_RNA) where: Base-Base interactions energy: -114.907 where: short stacking energy: -56.039 Base-Backbone interact. energy: 1.285 local terms energy: -69.032169 where: bonds (distance) C4'-P energy: -14.704 bonds (distance) P-C4' energy: -13.684 flat angles C4'-P-C4' energy: -17.306 flat angles P-C4'-P energy: -11.617 tors. eta vs tors. theta energy: -11.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 264 Temperature: 1.000000 Total energy: -118.443232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.443232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.443232 (E_RNA) where: Base-Base interactions energy: -58.317 where: short stacking energy: -29.754 Base-Backbone interact. energy: -1.176 local terms energy: -58.949788 where: bonds (distance) C4'-P energy: -15.037 bonds (distance) P-C4' energy: -14.907 flat angles C4'-P-C4' energy: -16.146 flat angles P-C4'-P energy: -11.401 tors. eta vs tors. theta energy: -1.458 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: 9 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -126.468633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.468633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.468633 (E_RNA) where: Base-Base interactions energy: -60.103 where: short stacking energy: -52.569 Base-Backbone interact. energy: -0.000 local terms energy: -66.365048 where: bonds (distance) C4'-P energy: -15.194 bonds (distance) P-C4' energy: -14.486 flat angles C4'-P-C4' energy: -18.032 flat angles P-C4'-P energy: -7.185 tors. eta vs tors. theta energy: -11.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -102.843854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.843854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.843854 (E_RNA) where: Base-Base interactions energy: -43.372 where: short stacking energy: -42.078 Base-Backbone interact. energy: -0.241 local terms energy: -59.230268 where: bonds (distance) C4'-P energy: -14.112 bonds (distance) P-C4' energy: -13.415 flat angles C4'-P-C4' energy: -13.287 flat angles P-C4'-P energy: -9.514 tors. eta vs tors. theta energy: -8.901 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: 6, replica: 1 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -86.866109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.866109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.866109 (E_RNA) where: Base-Base interactions energy: -35.561 where: short stacking energy: -30.835 Base-Backbone interact. energy: -0.552 local terms energy: -50.753498 where: bonds (distance) C4'-P energy: -8.881 bonds (distance) P-C4' energy: -16.372 flat angles C4'-P-C4' energy: -12.832 flat angles P-C4'-P energy: -8.196 tors. eta vs tors. theta energy: -4.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -91.517374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.517374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.517374 (E_RNA) where: Base-Base interactions energy: -44.179 where: short stacking energy: -33.813 Base-Backbone interact. energy: -0.138 local terms energy: -47.200405 where: bonds (distance) C4'-P energy: -17.025 bonds (distance) P-C4' energy: -7.911 flat angles C4'-P-C4' energy: -10.480 flat angles P-C4'-P energy: -10.381 tors. eta vs tors. theta energy: -1.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -78.619040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.619040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.619040 (E_RNA) where: Base-Base interactions energy: -34.631 where: short stacking energy: -17.393 Base-Backbone interact. energy: 0.040 local terms energy: -44.027823 where: bonds (distance) C4'-P energy: -6.527 bonds (distance) P-C4' energy: -17.473 flat angles C4'-P-C4' energy: -12.261 flat angles P-C4'-P energy: -7.696 tors. eta vs tors. theta energy: -0.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -87.644041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.644041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.644041 (E_RNA) where: Base-Base interactions energy: -42.122 where: short stacking energy: -27.977 Base-Backbone interact. energy: -0.001 local terms energy: -45.520284 where: bonds (distance) C4'-P energy: -9.566 bonds (distance) P-C4' energy: -12.525 flat angles C4'-P-C4' energy: -15.146 flat angles P-C4'-P energy: -9.624 tors. eta vs tors. theta energy: 1.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -79.554958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.554958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.554958 (E_RNA) where: Base-Base interactions energy: -23.204 where: short stacking energy: -23.636 Base-Backbone interact. energy: -0.275 local terms energy: -56.076378 where: bonds (distance) C4'-P energy: -12.567 bonds (distance) P-C4' energy: -14.285 flat angles C4'-P-C4' energy: -13.622 flat angles P-C4'-P energy: -10.827 tors. eta vs tors. theta energy: -4.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -201.842514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.842514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.842514 (E_RNA) where: Base-Base interactions energy: -119.700 where: short stacking energy: -71.475 Base-Backbone interact. energy: -0.938 local terms energy: -81.204697 where: bonds (distance) C4'-P energy: -14.426 bonds (distance) P-C4' energy: -16.615 flat angles C4'-P-C4' energy: -17.595 flat angles P-C4'-P energy: -10.727 tors. eta vs tors. theta energy: -21.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 265 Temperature: 0.950000 Total energy: -204.656831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.656831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.656831 (E_RNA) where: Base-Base interactions energy: -125.388 where: short stacking energy: -68.525 Base-Backbone interact. energy: -0.006 local terms energy: -79.262976 where: bonds (distance) C4'-P energy: -15.348 bonds (distance) P-C4' energy: -17.706 flat angles C4'-P-C4' energy: -18.026 flat angles P-C4'-P energy: -10.094 tors. eta vs tors. theta energy: -18.089 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: 4 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -145.245304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.245304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.245304 (E_RNA) where: Base-Base interactions energy: -78.480 where: short stacking energy: -39.464 Base-Backbone interact. energy: -0.251 local terms energy: -66.514377 where: bonds (distance) C4'-P energy: -14.781 bonds (distance) P-C4' energy: -17.368 flat angles C4'-P-C4' energy: -14.021 flat angles P-C4'-P energy: -11.232 tors. eta vs tors. theta energy: -9.112 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: 3 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -124.014377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.014377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.014377 (E_RNA) where: Base-Base interactions energy: -60.865 where: short stacking energy: -53.645 Base-Backbone interact. energy: -0.093 local terms energy: -63.056662 where: bonds (distance) C4'-P energy: -12.145 bonds (distance) P-C4' energy: -10.766 flat angles C4'-P-C4' energy: -15.999 flat angles P-C4'-P energy: -12.414 tors. eta vs tors. theta energy: -11.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -99.113932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.113932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.113932 (E_RNA) where: Base-Base interactions energy: -36.637 where: short stacking energy: -34.450 Base-Backbone interact. energy: -0.026 local terms energy: -62.450281 where: bonds (distance) C4'-P energy: -12.587 bonds (distance) P-C4' energy: -14.977 flat angles C4'-P-C4' energy: -18.070 flat angles P-C4'-P energy: -8.478 tors. eta vs tors. theta energy: -8.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -102.941210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.941210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.941210 (E_RNA) where: Base-Base interactions energy: -40.222 where: short stacking energy: -40.222 Base-Backbone interact. energy: -0.070 local terms energy: -62.648686 where: bonds (distance) C4'-P energy: -12.981 bonds (distance) P-C4' energy: -17.224 flat angles C4'-P-C4' energy: -10.784 flat angles P-C4'-P energy: -12.757 tors. eta vs tors. theta energy: -8.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -84.027624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.027624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.027624 (E_RNA) where: Base-Base interactions energy: -28.276 where: short stacking energy: -24.743 Base-Backbone interact. energy: 0.416 local terms energy: -56.168136 where: bonds (distance) C4'-P energy: -15.754 bonds (distance) P-C4' energy: -17.556 flat angles C4'-P-C4' energy: -13.440 flat angles P-C4'-P energy: -7.792 tors. eta vs tors. theta energy: -1.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -102.052487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.052487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.052487 (E_RNA) where: Base-Base interactions energy: -46.630 where: short stacking energy: -42.979 Base-Backbone interact. energy: -0.012 local terms energy: -55.410817 where: bonds (distance) C4'-P energy: -10.513 bonds (distance) P-C4' energy: -16.650 flat angles C4'-P-C4' energy: -16.585 flat angles P-C4'-P energy: -6.161 tors. eta vs tors. theta energy: -5.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -88.219684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.219684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.219684 (E_RNA) where: Base-Base interactions energy: -39.613 where: short stacking energy: -24.386 Base-Backbone interact. energy: -0.275 local terms energy: -48.331187 where: bonds (distance) C4'-P energy: -13.561 bonds (distance) P-C4' energy: -14.567 flat angles C4'-P-C4' energy: -8.567 flat angles P-C4'-P energy: -8.990 tors. eta vs tors. theta energy: -2.647 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: 10, replica: 6 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -80.952462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.952462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.952462 (E_RNA) where: Base-Base interactions energy: -29.922 where: short stacking energy: -25.712 Base-Backbone interact. energy: -0.108 local terms energy: -50.922444 where: bonds (distance) C4'-P energy: -10.616 bonds (distance) P-C4' energy: -17.298 flat angles C4'-P-C4' energy: -14.344 flat angles P-C4'-P energy: -6.776 tors. eta vs tors. theta energy: -1.888 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: 1, replica: 2 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -196.521622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.521622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.521622 (E_RNA) where: Base-Base interactions energy: -117.653 where: short stacking energy: -65.678 Base-Backbone interact. energy: -0.010 local terms energy: -78.857905 where: bonds (distance) C4'-P energy: -16.314 bonds (distance) P-C4' energy: -18.408 flat angles C4'-P-C4' energy: -15.835 flat angles P-C4'-P energy: -11.180 tors. eta vs tors. theta energy: -17.121 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: 8 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -202.851697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.851697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.851697 (E_RNA) where: Base-Base interactions energy: -121.856 where: short stacking energy: -71.121 Base-Backbone interact. energy: -0.429 local terms energy: -80.565969 where: bonds (distance) C4'-P energy: -17.079 bonds (distance) P-C4' energy: -18.228 flat angles C4'-P-C4' energy: -14.519 flat angles P-C4'-P energy: -8.779 tors. eta vs tors. theta energy: -21.961 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: 4 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -128.890988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.890988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.890988 (E_RNA) where: Base-Base interactions energy: -68.212 where: short stacking energy: -48.860 Base-Backbone interact. energy: -0.033 local terms energy: -60.645841 where: bonds (distance) C4'-P energy: -13.623 bonds (distance) P-C4' energy: -13.156 flat angles C4'-P-C4' energy: -12.877 flat angles P-C4'-P energy: -12.608 tors. eta vs tors. theta energy: -8.382 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: 4, replica: 3 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -111.279595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.279595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.279595 (E_RNA) where: Base-Base interactions energy: -48.635 where: short stacking energy: -45.616 Base-Backbone interact. energy: -0.105 local terms energy: -62.539623 where: bonds (distance) C4'-P energy: -15.932 bonds (distance) P-C4' energy: -16.298 flat angles C4'-P-C4' energy: -13.294 flat angles P-C4'-P energy: -9.626 tors. eta vs tors. theta energy: -7.390 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: 266 Temperature: 1.100000 Total energy: -114.440376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.440376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.440376 (E_RNA) where: Base-Base interactions energy: -49.399 where: short stacking energy: -47.836 Base-Backbone interact. energy: -0.204 local terms energy: -64.837202 where: bonds (distance) C4'-P energy: -13.313 bonds (distance) P-C4' energy: -14.049 flat angles C4'-P-C4' energy: -15.710 flat angles P-C4'-P energy: -9.637 tors. eta vs tors. theta energy: -12.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -93.436548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.436548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.436548 (E_RNA) where: Base-Base interactions energy: -38.216 where: short stacking energy: -34.103 Base-Backbone interact. energy: -0.154 local terms energy: -55.067509 where: bonds (distance) C4'-P energy: -9.955 bonds (distance) P-C4' energy: -14.345 flat angles C4'-P-C4' energy: -14.991 flat angles P-C4'-P energy: -10.473 tors. eta vs tors. theta energy: -5.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -89.245772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.245772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.245772 (E_RNA) where: Base-Base interactions energy: -29.974 where: short stacking energy: -29.974 Base-Backbone interact. energy: -0.045 local terms energy: -59.227352 where: bonds (distance) C4'-P energy: -11.535 bonds (distance) P-C4' energy: -16.256 flat angles C4'-P-C4' energy: -12.465 flat angles P-C4'-P energy: -10.436 tors. eta vs tors. theta energy: -8.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -94.430422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.430422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.430422 (E_RNA) where: Base-Base interactions energy: -37.587 where: short stacking energy: -37.587 Base-Backbone interact. energy: -0.023 local terms energy: -56.820936 where: bonds (distance) C4'-P energy: -12.427 bonds (distance) P-C4' energy: -13.504 flat angles C4'-P-C4' energy: -11.383 flat angles P-C4'-P energy: -13.338 tors. eta vs tors. theta energy: -6.169 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: 6 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -97.153676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.153676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.153676 (E_RNA) where: Base-Base interactions energy: -50.963 where: short stacking energy: -24.705 Base-Backbone interact. energy: 0.900 local terms energy: -47.090485 where: bonds (distance) C4'-P energy: -13.490 bonds (distance) P-C4' energy: -10.495 flat angles C4'-P-C4' energy: -10.300 flat angles P-C4'-P energy: -5.274 tors. eta vs tors. theta energy: -7.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -73.696016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.696016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.696016 (E_RNA) where: Base-Base interactions energy: -26.565 where: short stacking energy: -26.428 Base-Backbone interact. energy: 0.733 local terms energy: -47.863789 where: bonds (distance) C4'-P energy: -11.569 bonds (distance) P-C4' energy: -13.881 flat angles C4'-P-C4' energy: -8.091 flat angles P-C4'-P energy: -12.881 tors. eta vs tors. theta energy: -1.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -197.626092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.626092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.626092 (E_RNA) where: Base-Base interactions energy: -119.794 where: short stacking energy: -67.322 Base-Backbone interact. energy: -0.492 local terms energy: -77.340306 where: bonds (distance) C4'-P energy: -16.032 bonds (distance) P-C4' energy: -13.570 flat angles C4'-P-C4' energy: -16.932 flat angles P-C4'-P energy: -11.541 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: 2, replica: 8 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -205.227990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.227990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.227990 (E_RNA) where: Base-Base interactions energy: -131.190 where: short stacking energy: -74.078 Base-Backbone interact. energy: -0.847 local terms energy: -73.190422 where: bonds (distance) C4'-P energy: -11.358 bonds (distance) P-C4' energy: -15.433 flat angles C4'-P-C4' energy: -16.411 flat angles P-C4'-P energy: -11.269 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: 3, replica: 4 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -136.348481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.348481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.348481 (E_RNA) where: Base-Base interactions energy: -77.598 where: short stacking energy: -41.302 Base-Backbone interact. energy: -0.048 local terms energy: -58.702366 where: bonds (distance) C4'-P energy: -15.569 bonds (distance) P-C4' energy: -14.653 flat angles C4'-P-C4' energy: -13.249 flat angles P-C4'-P energy: -8.533 tors. eta vs tors. theta energy: -6.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -133.234710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.234710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.234710 (E_RNA) where: Base-Base interactions energy: -73.767 where: short stacking energy: -40.765 Base-Backbone interact. energy: -0.191 local terms energy: -59.277441 where: bonds (distance) C4'-P energy: -11.221 bonds (distance) P-C4' energy: -15.404 flat angles C4'-P-C4' energy: -14.143 flat angles P-C4'-P energy: -11.818 tors. eta vs tors. theta energy: -6.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -93.495412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.495412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.495412 (E_RNA) where: Base-Base interactions energy: -33.733 where: short stacking energy: -30.799 Base-Backbone interact. energy: -0.705 local terms energy: -59.057436 where: bonds (distance) C4'-P energy: -14.454 bonds (distance) P-C4' energy: -11.608 flat angles C4'-P-C4' energy: -16.010 flat angles P-C4'-P energy: -9.377 tors. eta vs tors. theta energy: -7.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -92.595882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.595882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.595882 (E_RNA) where: Base-Base interactions energy: -39.692 where: short stacking energy: -39.692 Base-Backbone interact. energy: -0.066 local terms energy: -52.837712 where: bonds (distance) C4'-P energy: -13.010 bonds (distance) P-C4' energy: -12.388 flat angles C4'-P-C4' energy: -10.101 flat angles P-C4'-P energy: -8.667 tors. eta vs tors. theta energy: -8.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -97.917394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.917394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.917394 (E_RNA) where: Base-Base interactions energy: -39.480 where: short stacking energy: -38.734 Base-Backbone interact. energy: -0.022 local terms energy: -58.414731 where: bonds (distance) C4'-P energy: -16.267 bonds (distance) P-C4' energy: -14.959 flat angles C4'-P-C4' energy: -10.569 flat angles P-C4'-P energy: -8.093 tors. eta vs tors. theta energy: -8.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -99.068253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.068253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.068253 (E_RNA) where: Base-Base interactions energy: -47.550 where: short stacking energy: -23.229 Base-Backbone interact. energy: -0.196 local terms energy: -51.322117 where: bonds (distance) C4'-P energy: -16.963 bonds (distance) P-C4' energy: -14.011 flat angles C4'-P-C4' energy: -14.345 flat angles P-C4'-P energy: -3.016 tors. eta vs tors. theta energy: -2.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -93.066325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.066325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.066325 (E_RNA) where: Base-Base interactions energy: -42.698 where: short stacking energy: -26.609 Base-Backbone interact. energy: 0.388 local terms energy: -50.756493 where: bonds (distance) C4'-P energy: -16.251 bonds (distance) P-C4' energy: -14.769 flat angles C4'-P-C4' energy: -10.280 flat angles P-C4'-P energy: -11.215 tors. eta vs tors. theta energy: 1.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -82.105546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.105546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.105546 (E_RNA) where: Base-Base interactions energy: -37.203 where: short stacking energy: -34.027 Base-Backbone interact. energy: 1.398 local terms energy: -46.301235 where: bonds (distance) C4'-P energy: -8.732 bonds (distance) P-C4' energy: -12.586 flat angles C4'-P-C4' energy: -10.997 flat angles P-C4'-P energy: -10.992 tors. eta vs tors. theta energy: -2.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -196.200511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.200511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.200511 (E_RNA) where: Base-Base interactions energy: -121.818 where: short stacking energy: -63.786 Base-Backbone interact. energy: -0.014 local terms energy: -74.368504 where: bonds (distance) C4'-P energy: -11.328 bonds (distance) P-C4' energy: -17.541 flat angles C4'-P-C4' energy: -15.104 flat angles P-C4'-P energy: -13.299 tors. eta vs tors. theta energy: -17.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -197.348145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.348145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.348145 (E_RNA) where: Base-Base interactions energy: -117.287 where: short stacking energy: -69.507 Base-Backbone interact. energy: 1.536 local terms energy: -81.596780 where: bonds (distance) C4'-P energy: -16.689 bonds (distance) P-C4' energy: -16.420 flat angles C4'-P-C4' energy: -15.037 flat angles P-C4'-P energy: -12.006 tors. eta vs tors. theta energy: -21.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -133.617446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.617446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.617446 (E_RNA) where: Base-Base interactions energy: -74.944 where: short stacking energy: -41.129 Base-Backbone interact. energy: -0.110 local terms energy: -58.562784 where: bonds (distance) C4'-P energy: -11.263 bonds (distance) P-C4' energy: -17.312 flat angles C4'-P-C4' energy: -12.059 flat angles P-C4'-P energy: -7.925 tors. eta vs tors. theta energy: -10.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -120.509197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.509197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.509197 (E_RNA) where: Base-Base interactions energy: -64.481 where: short stacking energy: -26.578 Base-Backbone interact. energy: -0.125 local terms energy: -55.902951 where: bonds (distance) C4'-P energy: -13.534 bonds (distance) P-C4' energy: -16.560 flat angles C4'-P-C4' energy: -11.152 flat angles P-C4'-P energy: -11.044 tors. eta vs tors. theta energy: -3.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -115.040470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.040470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.040470 (E_RNA) where: Base-Base interactions energy: -55.915 where: short stacking energy: -49.851 Base-Backbone interact. energy: -0.101 local terms energy: -59.024572 where: bonds (distance) C4'-P energy: -17.630 bonds (distance) P-C4' energy: -12.138 flat angles C4'-P-C4' energy: -14.359 flat angles P-C4'-P energy: -8.094 tors. eta vs tors. theta energy: -6.803 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: 5 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -94.114297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.114297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.114297 (E_RNA) where: Base-Base interactions energy: -33.566 where: short stacking energy: -33.566 Base-Backbone interact. energy: -0.145 local terms energy: -60.403448 where: bonds (distance) C4'-P energy: -11.187 bonds (distance) P-C4' energy: -16.184 flat angles C4'-P-C4' energy: -13.246 flat angles P-C4'-P energy: -11.410 tors. eta vs tors. theta energy: -8.376 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: 6 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -99.780154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.780154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.780154 (E_RNA) where: Base-Base interactions energy: -41.569 where: short stacking energy: -41.569 Base-Backbone interact. energy: -0.189 local terms energy: -58.022249 where: bonds (distance) C4'-P energy: -16.289 bonds (distance) P-C4' energy: -12.627 flat angles C4'-P-C4' energy: -9.899 flat angles P-C4'-P energy: -12.906 tors. eta vs tors. theta energy: -6.301 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: 9 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -87.075458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.075458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.075458 (E_RNA) where: Base-Base interactions energy: -42.973 where: short stacking energy: -27.162 Base-Backbone interact. energy: -0.077 local terms energy: -44.025411 where: bonds (distance) C4'-P energy: -12.277 bonds (distance) P-C4' energy: -12.752 flat angles C4'-P-C4' energy: -13.731 flat angles P-C4'-P energy: -5.649 tors. eta vs tors. theta energy: 0.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -73.400860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.400860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.400860 (E_RNA) where: Base-Base interactions energy: -31.005 where: short stacking energy: -28.074 Base-Backbone interact. energy: -0.076 local terms energy: -42.319858 where: bonds (distance) C4'-P energy: -13.006 bonds (distance) P-C4' energy: -14.367 flat angles C4'-P-C4' energy: -9.422 flat angles P-C4'-P energy: -3.511 tors. eta vs tors. theta energy: -2.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -92.896579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.896579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.896579 (E_RNA) where: Base-Base interactions energy: -41.832 where: short stacking energy: -39.879 Base-Backbone interact. energy: -0.050 local terms energy: -51.015282 where: bonds (distance) C4'-P energy: -11.623 bonds (distance) P-C4' energy: -11.131 flat angles C4'-P-C4' energy: -10.321 flat angles P-C4'-P energy: -9.467 tors. eta vs tors. theta energy: -8.474 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: 2 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -201.452062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.452062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.452062 (E_RNA) where: Base-Base interactions energy: -122.374 where: short stacking energy: -72.138 Base-Backbone interact. energy: -0.050 local terms energy: -79.027474 where: bonds (distance) C4'-P energy: -12.635 bonds (distance) P-C4' energy: -17.136 flat angles C4'-P-C4' energy: -14.944 flat angles P-C4'-P energy: -12.821 tors. eta vs tors. theta energy: -21.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -199.595318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.595318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.595318 (E_RNA) where: Base-Base interactions energy: -121.964 where: short stacking energy: -76.859 Base-Backbone interact. energy: -0.002 local terms energy: -77.628863 where: bonds (distance) C4'-P energy: -15.205 bonds (distance) P-C4' energy: -15.765 flat angles C4'-P-C4' energy: -12.694 flat angles P-C4'-P energy: -11.473 tors. eta vs tors. theta energy: -22.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -137.484917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.484917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.484917 (E_RNA) where: Base-Base interactions energy: -75.922 where: short stacking energy: -36.521 Base-Backbone interact. energy: -0.144 local terms energy: -61.418807 where: bonds (distance) C4'-P energy: -16.873 bonds (distance) P-C4' energy: -9.711 flat angles C4'-P-C4' energy: -14.597 flat angles P-C4'-P energy: -10.141 tors. eta vs tors. theta energy: -10.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -141.003773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.003773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.003773 (E_RNA) where: Base-Base interactions energy: -74.787 where: short stacking energy: -47.298 Base-Backbone interact. energy: 1.333 local terms energy: -67.550011 where: bonds (distance) C4'-P energy: -15.205 bonds (distance) P-C4' energy: -17.967 flat angles C4'-P-C4' energy: -14.030 flat angles P-C4'-P energy: -10.861 tors. eta vs tors. theta energy: -9.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -97.773242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.773242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.773242 (E_RNA) where: Base-Base interactions energy: -46.217 where: short stacking energy: -46.217 Base-Backbone interact. energy: -0.036 local terms energy: -51.520280 where: bonds (distance) C4'-P energy: -12.379 bonds (distance) P-C4' energy: -11.758 flat angles C4'-P-C4' energy: -8.180 flat angles P-C4'-P energy: -11.856 tors. eta vs tors. theta energy: -7.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -98.843926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.843926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.843926 (E_RNA) where: Base-Base interactions energy: -42.665 where: short stacking energy: -27.158 Base-Backbone interact. energy: -0.657 local terms energy: -55.522212 where: bonds (distance) C4'-P energy: -17.187 bonds (distance) P-C4' energy: -11.599 flat angles C4'-P-C4' energy: -16.948 flat angles P-C4'-P energy: -8.741 tors. eta vs tors. theta energy: -1.047 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: 5 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -78.659276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.659276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.659276 (E_RNA) where: Base-Base interactions energy: -25.884 where: short stacking energy: -25.853 Base-Backbone interact. energy: -0.101 local terms energy: -52.675201 where: bonds (distance) C4'-P energy: -10.707 bonds (distance) P-C4' energy: -14.925 flat angles C4'-P-C4' energy: -14.462 flat angles P-C4'-P energy: -6.233 tors. eta vs tors. theta energy: -6.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -83.257180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.257180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.257180 (E_RNA) where: Base-Base interactions energy: -29.861 where: short stacking energy: -29.861 Base-Backbone interact. energy: 0.392 local terms energy: -53.789088 where: bonds (distance) C4'-P energy: -12.435 bonds (distance) P-C4' energy: -14.128 flat angles C4'-P-C4' energy: -14.409 flat angles P-C4'-P energy: -10.791 tors. eta vs tors. theta energy: -2.027 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: 269 Temperature: 1.300000 Total energy: -83.067021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.067021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.067021 (E_RNA) where: Base-Base interactions energy: -33.742 where: short stacking energy: -28.417 Base-Backbone interact. energy: 0.459 local terms energy: -49.783908 where: bonds (distance) C4'-P energy: -13.382 bonds (distance) P-C4' energy: -15.956 flat angles C4'-P-C4' energy: -12.568 flat angles P-C4'-P energy: -6.458 tors. eta vs tors. theta energy: -1.419 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: 7 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -84.142213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.142213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.142213 (E_RNA) where: Base-Base interactions energy: -29.589 where: short stacking energy: -24.024 Base-Backbone interact. energy: -0.068 local terms energy: -54.484660 where: bonds (distance) C4'-P energy: -12.041 bonds (distance) P-C4' energy: -18.476 flat angles C4'-P-C4' energy: -17.028 flat angles P-C4'-P energy: -4.067 tors. eta vs tors. theta energy: -2.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -200.733802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.733802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.733802 (E_RNA) where: Base-Base interactions energy: -122.732 where: short stacking energy: -73.478 Base-Backbone interact. energy: -0.022 local terms energy: -77.980479 where: bonds (distance) C4'-P energy: -15.907 bonds (distance) P-C4' energy: -13.916 flat angles C4'-P-C4' energy: -14.655 flat angles P-C4'-P energy: -12.429 tors. eta vs tors. theta energy: -21.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -194.706905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.706905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.706905 (E_RNA) where: Base-Base interactions energy: -120.937 where: short stacking energy: -73.713 Base-Backbone interact. energy: -0.295 local terms energy: -73.475507 where: bonds (distance) C4'-P energy: -14.719 bonds (distance) P-C4' energy: -13.261 flat angles C4'-P-C4' energy: -13.422 flat angles P-C4'-P energy: -9.957 tors. eta vs tors. theta energy: -22.117 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: 3 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -130.627107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.627107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.627107 (E_RNA) where: Base-Base interactions energy: -75.430 where: short stacking energy: -57.440 Base-Backbone interact. energy: -0.211 local terms energy: -54.986310 where: bonds (distance) C4'-P energy: -12.554 bonds (distance) P-C4' energy: -14.830 flat angles C4'-P-C4' energy: -14.555 flat angles P-C4'-P energy: -4.044 tors. eta vs tors. theta energy: -9.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -119.446933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.446933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.446933 (E_RNA) where: Base-Base interactions energy: -59.558 where: short stacking energy: -42.142 Base-Backbone interact. energy: -0.456 local terms energy: -59.433214 where: bonds (distance) C4'-P energy: -10.866 bonds (distance) P-C4' energy: -15.366 flat angles C4'-P-C4' energy: -14.014 flat angles P-C4'-P energy: -11.627 tors. eta vs tors. theta energy: -7.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -111.558782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.558782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.558782 (E_RNA) where: Base-Base interactions energy: -51.656 where: short stacking energy: -45.828 Base-Backbone interact. energy: -0.108 local terms energy: -59.794792 where: bonds (distance) C4'-P energy: -11.137 bonds (distance) P-C4' energy: -12.309 flat angles C4'-P-C4' energy: -18.331 flat angles P-C4'-P energy: -6.732 tors. eta vs tors. theta energy: -11.286 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: 1 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -101.097612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.097612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.097612 (E_RNA) where: Base-Base interactions energy: -36.250 where: short stacking energy: -36.250 Base-Backbone interact. energy: -0.084 local terms energy: -64.763875 where: bonds (distance) C4'-P energy: -14.586 bonds (distance) P-C4' energy: -17.992 flat angles C4'-P-C4' energy: -14.129 flat angles P-C4'-P energy: -10.759 tors. eta vs tors. theta energy: -7.298 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: 9 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -87.935427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.935427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.935427 (E_RNA) where: Base-Base interactions energy: -32.549 where: short stacking energy: -31.890 Base-Backbone interact. energy: -0.146 local terms energy: -55.240625 where: bonds (distance) C4'-P energy: -14.893 bonds (distance) P-C4' energy: -17.287 flat angles C4'-P-C4' energy: -7.153 flat angles P-C4'-P energy: -9.712 tors. eta vs tors. theta energy: -6.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -91.494837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.494837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.494837 (E_RNA) where: Base-Base interactions energy: -43.049 where: short stacking energy: -32.344 Base-Backbone interact. energy: -0.105 local terms energy: -48.340939 where: bonds (distance) C4'-P energy: -10.862 bonds (distance) P-C4' energy: -13.976 flat angles C4'-P-C4' energy: -12.255 flat angles P-C4'-P energy: -7.710 tors. eta vs tors. theta energy: -3.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -83.428669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.428669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.428669 (E_RNA) where: Base-Base interactions energy: -31.348 where: short stacking energy: -29.953 Base-Backbone interact. energy: -0.132 local terms energy: -51.948607 where: bonds (distance) C4'-P energy: -14.244 bonds (distance) P-C4' energy: -13.067 flat angles C4'-P-C4' energy: -13.080 flat angles P-C4'-P energy: -8.303 tors. eta vs tors. theta energy: -3.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -74.753965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.753965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.753965 (E_RNA) where: Base-Base interactions energy: -27.540 where: short stacking energy: -23.756 Base-Backbone interact. energy: 0.114 local terms energy: -47.328294 where: bonds (distance) C4'-P energy: -17.560 bonds (distance) P-C4' energy: -17.355 flat angles C4'-P-C4' energy: -10.980 flat angles P-C4'-P energy: -3.633 tors. eta vs tors. theta energy: 2.199 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: 8 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -203.560863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.560863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.560863 (E_RNA) where: Base-Base interactions energy: -121.108 where: short stacking energy: -68.781 Base-Backbone interact. energy: -0.167 local terms energy: -82.285917 where: bonds (distance) C4'-P energy: -14.868 bonds (distance) P-C4' energy: -16.572 flat angles C4'-P-C4' energy: -17.303 flat angles P-C4'-P energy: -11.267 tors. eta vs tors. theta energy: -22.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -200.946860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.946860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.946860 (E_RNA) where: Base-Base interactions energy: -118.436 where: short stacking energy: -70.392 Base-Backbone interact. energy: -0.079 local terms energy: -82.431591 where: bonds (distance) C4'-P energy: -14.342 bonds (distance) P-C4' energy: -17.292 flat angles C4'-P-C4' energy: -17.325 flat angles P-C4'-P energy: -11.375 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: 3, replica: 3 ===================================== Write number: 271 Temperature: 1.000000 Total energy: -119.543153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.543153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.543153 (E_RNA) where: Base-Base interactions energy: -54.862 where: short stacking energy: -35.444 Base-Backbone interact. energy: -0.083 local terms energy: -64.598410 where: bonds (distance) C4'-P energy: -12.526 bonds (distance) P-C4' energy: -17.573 flat angles C4'-P-C4' energy: -15.577 flat angles P-C4'-P energy: -6.609 tors. eta vs tors. theta energy: -12.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -108.296988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.296988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.296988 (E_RNA) where: Base-Base interactions energy: -51.560 where: short stacking energy: -44.571 Base-Backbone interact. energy: -1.282 local terms energy: -55.454622 where: bonds (distance) C4'-P energy: -16.140 bonds (distance) P-C4' energy: -16.424 flat angles C4'-P-C4' energy: -10.616 flat angles P-C4'-P energy: -2.265 tors. eta vs tors. theta energy: -10.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -101.298570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.298570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.298570 (E_RNA) where: Base-Base interactions energy: -42.630 where: short stacking energy: -39.699 Base-Backbone interact. energy: -0.365 local terms energy: -58.303836 where: bonds (distance) C4'-P energy: -10.438 bonds (distance) P-C4' energy: -15.234 flat angles C4'-P-C4' energy: -15.534 flat angles P-C4'-P energy: -6.189 tors. eta vs tors. theta energy: -10.909 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: 271 Temperature: 1.150000 Total energy: -90.236967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.236967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.236967 (E_RNA) where: Base-Base interactions energy: -39.687 where: short stacking energy: -39.887 Base-Backbone interact. energy: -0.081 local terms energy: -50.469550 where: bonds (distance) C4'-P energy: -13.138 bonds (distance) P-C4' energy: -12.251 flat angles C4'-P-C4' energy: -11.202 flat angles P-C4'-P energy: -9.743 tors. eta vs tors. theta energy: -4.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -89.392189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.392189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.392189 (E_RNA) where: Base-Base interactions energy: -39.641 where: short stacking energy: -30.901 Base-Backbone interact. energy: -0.063 local terms energy: -49.687628 where: bonds (distance) C4'-P energy: -11.519 bonds (distance) P-C4' energy: -13.249 flat angles C4'-P-C4' energy: -14.678 flat angles P-C4'-P energy: -9.285 tors. eta vs tors. theta energy: -0.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 271 Temperature: 1.250000 Total energy: -87.996874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.996874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.996874 (E_RNA) where: Base-Base interactions energy: -36.033 where: short stacking energy: -35.885 Base-Backbone interact. energy: 1.312 local terms energy: -53.276597 where: bonds (distance) C4'-P energy: -12.802 bonds (distance) P-C4' energy: -15.923 flat angles C4'-P-C4' energy: -12.431 flat angles P-C4'-P energy: -4.093 tors. eta vs tors. theta energy: -8.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -89.311427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.311427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.311427 (E_RNA) where: Base-Base interactions energy: -46.841 where: short stacking energy: -28.249 Base-Backbone interact. energy: -0.484 local terms energy: -41.985918 where: bonds (distance) C4'-P energy: -9.122 bonds (distance) P-C4' energy: -14.440 flat angles C4'-P-C4' energy: -9.216 flat angles P-C4'-P energy: -6.556 tors. eta vs tors. theta energy: -2.652 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: 10, replica: 10 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -101.715212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.715212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.715212 (E_RNA) where: Base-Base interactions energy: -48.022 where: short stacking energy: -21.333 Base-Backbone interact. energy: -0.049 local terms energy: -53.644164 where: bonds (distance) C4'-P energy: -11.636 bonds (distance) P-C4' energy: -14.841 flat angles C4'-P-C4' energy: -14.704 flat angles P-C4'-P energy: -7.561 tors. eta vs tors. theta energy: -4.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -200.180943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.180943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.180943 (E_RNA) where: Base-Base interactions energy: -125.647 where: short stacking energy: -76.920 Base-Backbone interact. energy: -0.042 local terms energy: -74.491986 where: bonds (distance) C4'-P energy: -13.582 bonds (distance) P-C4' energy: -12.627 flat angles C4'-P-C4' energy: -16.408 flat angles P-C4'-P energy: -10.411 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: 2, replica: 8 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -198.615923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.615923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.615923 (E_RNA) where: Base-Base interactions energy: -118.601 where: short stacking energy: -72.003 Base-Backbone interact. energy: -1.496 local terms energy: -78.519044 where: bonds (distance) C4'-P energy: -16.201 bonds (distance) P-C4' energy: -16.801 flat angles C4'-P-C4' energy: -16.476 flat angles P-C4'-P energy: -9.339 tors. eta vs tors. theta energy: -19.702 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: 272 Temperature: 1.000000 Total energy: -123.441003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.441003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.441003 (E_RNA) where: Base-Base interactions energy: -54.772 where: short stacking energy: -35.275 Base-Backbone interact. energy: -1.120 local terms energy: -67.549238 where: bonds (distance) C4'-P energy: -13.395 bonds (distance) P-C4' energy: -18.032 flat angles C4'-P-C4' energy: -13.995 flat angles P-C4'-P energy: -13.104 tors. eta vs tors. theta energy: -9.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -106.899252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.899252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.899252 (E_RNA) where: Base-Base interactions energy: -42.999 where: short stacking energy: -41.355 Base-Backbone interact. energy: -0.015 local terms energy: -63.885131 where: bonds (distance) C4'-P energy: -14.756 bonds (distance) P-C4' energy: -18.243 flat angles C4'-P-C4' energy: -14.598 flat angles P-C4'-P energy: -9.360 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: 5, replica: 1 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -101.516325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.516325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.516325 (E_RNA) where: Base-Base interactions energy: -33.662 where: short stacking energy: -33.662 Base-Backbone interact. energy: -0.049 local terms energy: -67.805430 where: bonds (distance) C4'-P energy: -14.004 bonds (distance) P-C4' energy: -17.044 flat angles C4'-P-C4' energy: -14.155 flat angles P-C4'-P energy: -12.074 tors. eta vs tors. theta energy: -10.529 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: 6, replica: 6 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -115.448421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.448421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.448421 (E_RNA) where: Base-Base interactions energy: -59.454 where: short stacking energy: -42.255 Base-Backbone interact. energy: -0.167 local terms energy: -55.827043 where: bonds (distance) C4'-P energy: -12.915 bonds (distance) P-C4' energy: -14.438 flat angles C4'-P-C4' energy: -16.297 flat angles P-C4'-P energy: -8.407 tors. eta vs tors. theta energy: -3.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -93.653816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.653816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.653816 (E_RNA) where: Base-Base interactions energy: -36.639 where: short stacking energy: -32.214 Base-Backbone interact. energy: -0.110 local terms energy: -56.904759 where: bonds (distance) C4'-P energy: -15.431 bonds (distance) P-C4' energy: -15.878 flat angles C4'-P-C4' energy: -11.291 flat angles P-C4'-P energy: -8.341 tors. eta vs tors. theta energy: -5.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -82.764784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.764784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.764784 (E_RNA) where: Base-Base interactions energy: -32.363 where: short stacking energy: -18.940 Base-Backbone interact. energy: -0.396 local terms energy: -50.004972 where: bonds (distance) C4'-P energy: -12.351 bonds (distance) P-C4' energy: -17.387 flat angles C4'-P-C4' energy: -10.756 flat angles P-C4'-P energy: -7.670 tors. eta vs tors. theta energy: -1.842 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: 10 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -81.793803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.793803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.793803 (E_RNA) where: Base-Base interactions energy: -26.478 where: short stacking energy: -26.478 Base-Backbone interact. energy: -0.045 local terms energy: -55.271433 where: bonds (distance) C4'-P energy: -15.924 bonds (distance) P-C4' energy: -16.329 flat angles C4'-P-C4' energy: -13.970 flat angles P-C4'-P energy: -6.480 tors. eta vs tors. theta energy: -2.568 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: 10, replica: 5 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -86.747333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.747333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.747333 (E_RNA) where: Base-Base interactions energy: -37.031 where: short stacking energy: -28.171 Base-Backbone interact. energy: -0.153 local terms energy: -49.563181 where: bonds (distance) C4'-P energy: -13.134 bonds (distance) P-C4' energy: -12.293 flat angles C4'-P-C4' energy: -12.124 flat angles P-C4'-P energy: -8.704 tors. eta vs tors. theta energy: -3.308 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: 2 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -195.450996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.450996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.450996 (E_RNA) where: Base-Base interactions energy: -116.914 where: short stacking energy: -65.231 Base-Backbone interact. energy: -0.000 local terms energy: -78.536586 where: bonds (distance) C4'-P energy: -16.732 bonds (distance) P-C4' energy: -16.694 flat angles C4'-P-C4' energy: -14.323 flat angles P-C4'-P energy: -12.695 tors. eta vs tors. theta energy: -18.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -198.174314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.174314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.174314 (E_RNA) where: Base-Base interactions energy: -124.788 where: short stacking energy: -66.724 Base-Backbone interact. energy: -0.002 local terms energy: -73.383772 where: bonds (distance) C4'-P energy: -12.172 bonds (distance) P-C4' energy: -16.805 flat angles C4'-P-C4' energy: -13.617 flat angles P-C4'-P energy: -11.576 tors. eta vs tors. theta energy: -19.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -137.967929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.967929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.967929 (E_RNA) where: Base-Base interactions energy: -67.448 where: short stacking energy: -42.050 Base-Backbone interact. energy: 1.150 local terms energy: -71.669659 where: bonds (distance) C4'-P energy: -13.304 bonds (distance) P-C4' energy: -16.184 flat angles C4'-P-C4' energy: -17.009 flat angles P-C4'-P energy: -12.383 tors. eta vs tors. theta energy: -12.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -104.061771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.061771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.061771 (E_RNA) where: Base-Base interactions energy: -50.134 where: short stacking energy: -39.522 Base-Backbone interact. energy: -0.658 local terms energy: -53.270204 where: bonds (distance) C4'-P energy: -14.662 bonds (distance) P-C4' energy: -13.445 flat angles C4'-P-C4' energy: -5.014 flat angles P-C4'-P energy: -11.958 tors. eta vs tors. theta energy: -8.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -111.572150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.572150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.572150 (E_RNA) where: Base-Base interactions energy: -48.328 where: short stacking energy: -34.478 Base-Backbone interact. energy: -0.187 local terms energy: -63.056324 where: bonds (distance) C4'-P energy: -13.286 bonds (distance) P-C4' energy: -15.439 flat angles C4'-P-C4' energy: -14.825 flat angles P-C4'-P energy: -11.019 tors. eta vs tors. theta energy: -8.487 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: 6, replica: 7 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -93.229331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.229331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.229331 (E_RNA) where: Base-Base interactions energy: -36.285 where: short stacking energy: -36.285 Base-Backbone interact. energy: -0.260 local terms energy: -56.684318 where: bonds (distance) C4'-P energy: -14.029 bonds (distance) P-C4' energy: -15.820 flat angles C4'-P-C4' energy: -7.995 flat angles P-C4'-P energy: -10.457 tors. eta vs tors. theta energy: -8.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -84.165580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.165580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.165580 (E_RNA) where: Base-Base interactions energy: -39.168 where: short stacking energy: -23.932 Base-Backbone interact. energy: -0.146 local terms energy: -44.851632 where: bonds (distance) C4'-P energy: -7.386 bonds (distance) P-C4' energy: -9.858 flat angles C4'-P-C4' energy: -16.338 flat angles P-C4'-P energy: -11.033 tors. eta vs tors. theta energy: -0.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -84.236869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.236869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.236869 (E_RNA) where: Base-Base interactions energy: -30.569 where: short stacking energy: -30.569 Base-Backbone interact. energy: 0.262 local terms energy: -53.930324 where: bonds (distance) C4'-P energy: -9.471 bonds (distance) P-C4' energy: -14.038 flat angles C4'-P-C4' energy: -14.181 flat angles P-C4'-P energy: -12.992 tors. eta vs tors. theta energy: -3.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -79.730076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.730076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.730076 (E_RNA) where: Base-Base interactions energy: -25.974 where: short stacking energy: -23.930 Base-Backbone interact. energy: -0.060 local terms energy: -53.696407 where: bonds (distance) C4'-P energy: -17.142 bonds (distance) P-C4' energy: -15.681 flat angles C4'-P-C4' energy: -13.184 flat angles P-C4'-P energy: -7.395 tors. eta vs tors. theta energy: -0.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -76.985073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.985073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.985073 (E_RNA) where: Base-Base interactions energy: -25.082 where: short stacking energy: -23.701 Base-Backbone interact. energy: -0.927 local terms energy: -50.976524 where: bonds (distance) C4'-P energy: -11.167 bonds (distance) P-C4' energy: -15.518 flat angles C4'-P-C4' energy: -15.254 flat angles P-C4'-P energy: -6.615 tors. eta vs tors. theta energy: -2.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -205.774382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.774382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.774382 (E_RNA) where: Base-Base interactions energy: -125.614 where: short stacking energy: -65.493 Base-Backbone interact. energy: -0.421 local terms energy: -79.739535 where: bonds (distance) C4'-P energy: -16.024 bonds (distance) P-C4' energy: -16.911 flat angles C4'-P-C4' energy: -16.332 flat angles P-C4'-P energy: -8.679 tors. eta vs tors. theta energy: -21.793 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: 2 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -190.386734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.386734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.386734 (E_RNA) where: Base-Base interactions energy: -113.089 where: short stacking energy: -69.821 Base-Backbone interact. energy: -0.003 local terms energy: -77.294148 where: bonds (distance) C4'-P energy: -15.287 bonds (distance) P-C4' energy: -11.089 flat angles C4'-P-C4' energy: -15.682 flat angles P-C4'-P energy: -12.868 tors. eta vs tors. theta energy: -22.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -136.349236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.349236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.349236 (E_RNA) where: Base-Base interactions energy: -67.129 where: short stacking energy: -43.605 Base-Backbone interact. energy: -0.225 local terms energy: -68.994801 where: bonds (distance) C4'-P energy: -14.183 bonds (distance) P-C4' energy: -18.676 flat angles C4'-P-C4' energy: -11.510 flat angles P-C4'-P energy: -12.798 tors. eta vs tors. theta energy: -11.828 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: 3 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -105.282795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.282795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.282795 (E_RNA) where: Base-Base interactions energy: -42.806 where: short stacking energy: -42.806 Base-Backbone interact. energy: -0.224 local terms energy: -62.252897 where: bonds (distance) C4'-P energy: -11.938 bonds (distance) P-C4' energy: -14.781 flat angles C4'-P-C4' energy: -15.237 flat angles P-C4'-P energy: -8.362 tors. eta vs tors. theta energy: -11.936 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: 274 Temperature: 1.100000 Total energy: -103.623346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.623346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.623346 (E_RNA) where: Base-Base interactions energy: -43.205 where: short stacking energy: -38.832 Base-Backbone interact. energy: -0.114 local terms energy: -60.304783 where: bonds (distance) C4'-P energy: -14.121 bonds (distance) P-C4' energy: -14.839 flat angles C4'-P-C4' energy: -13.109 flat angles P-C4'-P energy: -8.423 tors. eta vs tors. theta energy: -9.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -94.105674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.105674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.105674 (E_RNA) where: Base-Base interactions energy: -42.584 where: short stacking energy: -40.275 Base-Backbone interact. energy: 3.262 local terms energy: -54.783284 where: bonds (distance) C4'-P energy: -12.853 bonds (distance) P-C4' energy: -15.682 flat angles C4'-P-C4' energy: -14.819 flat angles P-C4'-P energy: -5.632 tors. eta vs tors. theta energy: -5.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -89.872030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.872030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.872030 (E_RNA) where: Base-Base interactions energy: -35.548 where: short stacking energy: -35.548 Base-Backbone interact. energy: -0.059 local terms energy: -54.264549 where: bonds (distance) C4'-P energy: -15.092 bonds (distance) P-C4' energy: -15.465 flat angles C4'-P-C4' energy: -10.563 flat angles P-C4'-P energy: -9.909 tors. eta vs tors. theta energy: -3.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -76.591164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.591164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.591164 (E_RNA) where: Base-Base interactions energy: -27.001 where: short stacking energy: -21.153 Base-Backbone interact. energy: -1.727 local terms energy: -47.862822 where: bonds (distance) C4'-P energy: -12.642 bonds (distance) P-C4' energy: -16.952 flat angles C4'-P-C4' energy: -7.691 flat angles P-C4'-P energy: -11.350 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: 5 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -82.016263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.016263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.016263 (E_RNA) where: Base-Base interactions energy: -30.896 where: short stacking energy: -30.526 Base-Backbone interact. energy: 0.599 local terms energy: -51.719522 where: bonds (distance) C4'-P energy: -11.767 bonds (distance) P-C4' energy: -15.232 flat angles C4'-P-C4' energy: -13.089 flat angles P-C4'-P energy: -7.979 tors. eta vs tors. theta energy: -3.653 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: 10, replica: 10 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -75.404836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.404836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.404836 (E_RNA) where: Base-Base interactions energy: -25.367 where: short stacking energy: -25.367 Base-Backbone interact. energy: -1.140 local terms energy: -48.898113 where: bonds (distance) C4'-P energy: -15.481 bonds (distance) P-C4' energy: -7.945 flat angles C4'-P-C4' energy: -14.321 flat angles P-C4'-P energy: -9.132 tors. eta vs tors. theta energy: -2.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -205.659042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.659042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.659042 (E_RNA) where: Base-Base interactions energy: -125.486 where: short stacking energy: -76.865 Base-Backbone interact. energy: -0.351 local terms energy: -79.822220 where: bonds (distance) C4'-P energy: -14.516 bonds (distance) P-C4' energy: -15.681 flat angles C4'-P-C4' energy: -16.826 flat angles P-C4'-P energy: -9.860 tors. eta vs tors. theta energy: -22.939 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: 2 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -188.405526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.405526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.405526 (E_RNA) where: Base-Base interactions energy: -118.518 where: short stacking energy: -66.056 Base-Backbone interact. energy: -0.913 local terms energy: -68.974704 where: bonds (distance) C4'-P energy: -13.341 bonds (distance) P-C4' energy: -12.237 flat angles C4'-P-C4' energy: -17.204 flat angles P-C4'-P energy: -6.295 tors. eta vs tors. theta energy: -19.899 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: 4 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -120.111429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.111429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.111429 (E_RNA) where: Base-Base interactions energy: -57.944 where: short stacking energy: -49.715 Base-Backbone interact. energy: -0.013 local terms energy: -62.154067 where: bonds (distance) C4'-P energy: -12.924 bonds (distance) P-C4' energy: -12.742 flat angles C4'-P-C4' energy: -15.083 flat angles P-C4'-P energy: -10.011 tors. eta vs tors. theta energy: -11.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -102.368206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.368206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.368206 (E_RNA) where: Base-Base interactions energy: -41.412 where: short stacking energy: -41.412 Base-Backbone interact. energy: 0.365 local terms energy: -61.321321 where: bonds (distance) C4'-P energy: -11.475 bonds (distance) P-C4' energy: -17.950 flat angles C4'-P-C4' energy: -11.988 flat angles P-C4'-P energy: -13.109 tors. eta vs tors. theta energy: -6.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -105.442996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.442996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.442996 (E_RNA) where: Base-Base interactions energy: -46.569 where: short stacking energy: -47.529 Base-Backbone interact. energy: 1.349 local terms energy: -60.222502 where: bonds (distance) C4'-P energy: -14.036 bonds (distance) P-C4' energy: -13.486 flat angles C4'-P-C4' energy: -13.299 flat angles P-C4'-P energy: -10.515 tors. eta vs tors. theta energy: -8.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -104.914871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.914871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.914871 (E_RNA) where: Base-Base interactions energy: -41.964 where: short stacking energy: -39.902 Base-Backbone interact. energy: -0.012 local terms energy: -62.938660 where: bonds (distance) C4'-P energy: -16.235 bonds (distance) P-C4' energy: -14.744 flat angles C4'-P-C4' energy: -12.061 flat angles P-C4'-P energy: -9.533 tors. eta vs tors. theta energy: -10.366 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: 6 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -93.803826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.803826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.803826 (E_RNA) where: Base-Base interactions energy: -44.322 where: short stacking energy: -30.297 Base-Backbone interact. energy: -0.243 local terms energy: -49.239421 where: bonds (distance) C4'-P energy: -13.308 bonds (distance) P-C4' energy: -17.295 flat angles C4'-P-C4' energy: -9.956 flat angles P-C4'-P energy: -5.251 tors. eta vs tors. theta energy: -3.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -92.672731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.672731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.672731 (E_RNA) where: Base-Base interactions energy: -40.618 where: short stacking energy: -40.618 Base-Backbone interact. energy: -0.034 local terms energy: -52.021386 where: bonds (distance) C4'-P energy: -14.537 bonds (distance) P-C4' energy: -9.670 flat angles C4'-P-C4' energy: -15.383 flat angles P-C4'-P energy: -4.965 tors. eta vs tors. theta energy: -7.467 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: 9 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -76.766623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.766623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.766623 (E_RNA) where: Base-Base interactions energy: -25.713 where: short stacking energy: -23.666 Base-Backbone interact. energy: -0.353 local terms energy: -50.700696 where: bonds (distance) C4'-P energy: -16.831 bonds (distance) P-C4' energy: -11.824 flat angles C4'-P-C4' energy: -9.836 flat angles P-C4'-P energy: -7.908 tors. eta vs tors. theta energy: -4.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -81.198050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.198050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.198050 (E_RNA) where: Base-Base interactions energy: -40.368 where: short stacking energy: -24.351 Base-Backbone interact. energy: 0.618 local terms energy: -41.447599 where: bonds (distance) C4'-P energy: -14.364 bonds (distance) P-C4' energy: -14.468 flat angles C4'-P-C4' energy: -9.151 flat angles P-C4'-P energy: -8.154 tors. eta vs tors. theta energy: 4.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -196.407143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.407143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.407143 (E_RNA) where: Base-Base interactions energy: -117.634 where: short stacking energy: -71.873 Base-Backbone interact. energy: -0.001 local terms energy: -78.772461 where: bonds (distance) C4'-P energy: -15.042 bonds (distance) P-C4' energy: -14.288 flat angles C4'-P-C4' energy: -15.595 flat angles P-C4'-P energy: -11.398 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: 8 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -198.573741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.573741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.573741 (E_RNA) where: Base-Base interactions energy: -120.826 where: short stacking energy: -61.420 Base-Backbone interact. energy: -0.237 local terms energy: -77.510232 where: bonds (distance) C4'-P energy: -15.990 bonds (distance) P-C4' energy: -16.622 flat angles C4'-P-C4' energy: -16.968 flat angles P-C4'-P energy: -12.525 tors. eta vs tors. theta energy: -15.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -119.264153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.264153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.264153 (E_RNA) where: Base-Base interactions energy: -51.333 where: short stacking energy: -51.333 Base-Backbone interact. energy: -0.005 local terms energy: -67.926046 where: bonds (distance) C4'-P energy: -15.568 bonds (distance) P-C4' energy: -13.826 flat angles C4'-P-C4' energy: -14.386 flat angles P-C4'-P energy: -9.293 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: 4, replica: 4 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -113.631853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.631853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.631853 (E_RNA) where: Base-Base interactions energy: -58.433 where: short stacking energy: -37.665 Base-Backbone interact. energy: -0.230 local terms energy: -54.969147 where: bonds (distance) C4'-P energy: -13.734 bonds (distance) P-C4' energy: -14.151 flat angles C4'-P-C4' energy: -10.269 flat angles P-C4'-P energy: -8.233 tors. eta vs tors. theta energy: -8.582 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: 7 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -106.620640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.620640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.620640 (E_RNA) where: Base-Base interactions energy: -55.329 where: short stacking energy: -35.941 Base-Backbone interact. energy: -0.010 local terms energy: -51.281669 where: bonds (distance) C4'-P energy: -14.947 bonds (distance) P-C4' energy: -8.120 flat angles C4'-P-C4' energy: -11.677 flat angles P-C4'-P energy: -8.974 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: 3 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -88.280557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.280557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.280557 (E_RNA) where: Base-Base interactions energy: -32.167 where: short stacking energy: -29.167 Base-Backbone interact. energy: -0.187 local terms energy: -55.926175 where: bonds (distance) C4'-P energy: -14.403 bonds (distance) P-C4' energy: -15.955 flat angles C4'-P-C4' energy: -12.369 flat angles P-C4'-P energy: -9.970 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: 7, replica: 5 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -96.286308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.286308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.286308 (E_RNA) where: Base-Base interactions energy: -44.350 where: short stacking energy: -28.060 Base-Backbone interact. energy: -0.509 local terms energy: -51.427877 where: bonds (distance) C4'-P energy: -14.674 bonds (distance) P-C4' energy: -11.824 flat angles C4'-P-C4' energy: -10.396 flat angles P-C4'-P energy: -8.854 tors. eta vs tors. theta energy: -5.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -86.053113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.053113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.053113 (E_RNA) where: Base-Base interactions energy: -37.406 where: short stacking energy: -37.406 Base-Backbone interact. energy: -0.016 local terms energy: -48.631158 where: bonds (distance) C4'-P energy: -7.995 bonds (distance) P-C4' energy: -14.596 flat angles C4'-P-C4' energy: -10.942 flat angles P-C4'-P energy: -3.817 tors. eta vs tors. theta energy: -11.280 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: 9, replica: 10 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -81.625446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.625446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.625446 (E_RNA) where: Base-Base interactions energy: -35.408 where: short stacking energy: -19.453 Base-Backbone interact. energy: -0.433 local terms energy: -45.784261 where: bonds (distance) C4'-P energy: -13.892 bonds (distance) P-C4' energy: -14.386 flat angles C4'-P-C4' energy: -9.935 flat angles P-C4'-P energy: -4.869 tors. eta vs tors. theta energy: -2.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -80.028243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.028243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.028243 (E_RNA) where: Base-Base interactions energy: -28.031 where: short stacking energy: -27.392 Base-Backbone interact. energy: -0.355 local terms energy: -51.641879 where: bonds (distance) C4'-P energy: -14.504 bonds (distance) P-C4' energy: -14.308 flat angles C4'-P-C4' energy: -11.497 flat angles P-C4'-P energy: -10.355 tors. eta vs tors. theta energy: -0.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -191.503621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.503621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.503621 (E_RNA) where: Base-Base interactions energy: -117.227 where: short stacking energy: -72.421 Base-Backbone interact. energy: 1.199 local terms energy: -75.475216 where: bonds (distance) C4'-P energy: -16.831 bonds (distance) P-C4' energy: -16.786 flat angles C4'-P-C4' energy: -16.458 flat angles P-C4'-P energy: -10.008 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: 2, replica: 8 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -193.321888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.321888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.321888 (E_RNA) where: Base-Base interactions energy: -114.843 where: short stacking energy: -66.757 Base-Backbone interact. energy: -0.004 local terms energy: -78.475651 where: bonds (distance) C4'-P energy: -13.585 bonds (distance) P-C4' energy: -14.237 flat angles C4'-P-C4' energy: -18.796 flat angles P-C4'-P energy: -9.635 tors. eta vs tors. theta energy: -22.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 277 Temperature: 1.000000 Total energy: -119.980024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.980024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.980024 (E_RNA) where: Base-Base interactions energy: -60.567 where: short stacking energy: -42.518 Base-Backbone interact. energy: 0.061 local terms energy: -59.473939 where: bonds (distance) C4'-P energy: -4.163 bonds (distance) P-C4' energy: -18.028 flat angles C4'-P-C4' energy: -17.234 flat angles P-C4'-P energy: -11.676 tors. eta vs tors. theta energy: -8.372 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: 4, replica: 4 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -130.747156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.747156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.747156 (E_RNA) where: Base-Base interactions energy: -64.102 where: short stacking energy: -44.151 Base-Backbone interact. energy: -0.100 local terms energy: -66.544956 where: bonds (distance) C4'-P energy: -14.653 bonds (distance) P-C4' energy: -11.836 flat angles C4'-P-C4' energy: -14.879 flat angles P-C4'-P energy: -9.702 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: 5, replica: 7 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -98.267921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.267921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.267921 (E_RNA) where: Base-Base interactions energy: -45.158 where: short stacking energy: -36.309 Base-Backbone interact. energy: 0.240 local terms energy: -53.349803 where: bonds (distance) C4'-P energy: -9.292 bonds (distance) P-C4' energy: -16.186 flat angles C4'-P-C4' energy: -12.563 flat angles P-C4'-P energy: -11.196 tors. eta vs tors. theta energy: -4.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -101.964533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.964533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.964533 (E_RNA) where: Base-Base interactions energy: -45.816 where: short stacking energy: -36.150 Base-Backbone interact. energy: -0.552 local terms energy: -55.595958 where: bonds (distance) C4'-P energy: -13.195 bonds (distance) P-C4' energy: -10.995 flat angles C4'-P-C4' energy: -13.599 flat angles P-C4'-P energy: -12.813 tors. eta vs tors. theta energy: -4.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -88.989972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.989972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.989972 (E_RNA) where: Base-Base interactions energy: -27.093 where: short stacking energy: -27.093 Base-Backbone interact. energy: -0.037 local terms energy: -61.859601 where: bonds (distance) C4'-P energy: -12.539 bonds (distance) P-C4' energy: -15.627 flat angles C4'-P-C4' energy: -15.190 flat angles P-C4'-P energy: -10.984 tors. eta vs tors. theta energy: -7.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -86.976726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.976726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.976726 (E_RNA) where: Base-Base interactions energy: -33.843 where: short stacking energy: -26.581 Base-Backbone interact. energy: -0.019 local terms energy: -53.114086 where: bonds (distance) C4'-P energy: -13.378 bonds (distance) P-C4' energy: -16.436 flat angles C4'-P-C4' energy: -12.036 flat angles P-C4'-P energy: -9.452 tors. eta vs tors. theta energy: -1.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -78.930392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.930392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.930392 (E_RNA) where: Base-Base interactions energy: -34.449 where: short stacking energy: -28.749 Base-Backbone interact. energy: -0.380 local terms energy: -44.100842 where: bonds (distance) C4'-P energy: -12.344 bonds (distance) P-C4' energy: -15.670 flat angles C4'-P-C4' energy: -9.746 flat angles P-C4'-P energy: -3.374 tors. eta vs tors. theta energy: -2.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -84.344262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.344262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.344262 (E_RNA) where: Base-Base interactions energy: -31.962 where: short stacking energy: -27.811 Base-Backbone interact. energy: -0.009 local terms energy: -52.372508 where: bonds (distance) C4'-P energy: -12.852 bonds (distance) P-C4' energy: -14.292 flat angles C4'-P-C4' energy: -15.556 flat angles P-C4'-P energy: -6.625 tors. eta vs tors. theta energy: -3.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -202.437634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.437634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.437634 (E_RNA) where: Base-Base interactions energy: -123.155 where: short stacking energy: -74.792 Base-Backbone interact. energy: -0.316 local terms energy: -78.967019 where: bonds (distance) C4'-P energy: -12.099 bonds (distance) P-C4' energy: -15.441 flat angles C4'-P-C4' energy: -16.281 flat angles P-C4'-P energy: -13.637 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: 2, replica: 2 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -187.629062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.629062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.629062 (E_RNA) where: Base-Base interactions energy: -121.755 where: short stacking energy: -70.981 Base-Backbone interact. energy: -0.010 local terms energy: -65.863984 where: bonds (distance) C4'-P energy: -13.164 bonds (distance) P-C4' energy: -11.695 flat angles C4'-P-C4' energy: -14.912 flat angles P-C4'-P energy: -10.425 tors. eta vs tors. theta energy: -15.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -143.300554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.300554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.300554 (E_RNA) where: Base-Base interactions energy: -72.749 where: short stacking energy: -54.402 Base-Backbone interact. energy: -0.010 local terms energy: -70.540926 where: bonds (distance) C4'-P energy: -17.423 bonds (distance) P-C4' energy: -15.700 flat angles C4'-P-C4' energy: -14.569 flat angles P-C4'-P energy: -7.991 tors. eta vs tors. theta energy: -14.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -116.527354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.527354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.527354 (E_RNA) where: Base-Base interactions energy: -63.006 where: short stacking energy: -42.598 Base-Backbone interact. energy: -0.090 local terms energy: -53.431618 where: bonds (distance) C4'-P energy: -13.366 bonds (distance) P-C4' energy: -14.166 flat angles C4'-P-C4' energy: -14.524 flat angles P-C4'-P energy: -9.091 tors. eta vs tors. theta energy: -2.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -136.426025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.426025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.426025 (E_RNA) where: Base-Base interactions energy: -73.735 where: short stacking energy: -41.017 Base-Backbone interact. energy: -0.264 local terms energy: -62.426997 where: bonds (distance) C4'-P energy: -15.079 bonds (distance) P-C4' energy: -16.734 flat angles C4'-P-C4' energy: -12.295 flat angles P-C4'-P energy: -10.228 tors. eta vs tors. theta energy: -8.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -96.941876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.941876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.941876 (E_RNA) where: Base-Base interactions energy: -43.062 where: short stacking energy: -31.819 Base-Backbone interact. energy: 0.743 local terms energy: -54.623036 where: bonds (distance) C4'-P energy: -12.326 bonds (distance) P-C4' energy: -16.967 flat angles C4'-P-C4' energy: -12.785 flat angles P-C4'-P energy: -7.499 tors. eta vs tors. theta energy: -5.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -94.284455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.284455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.284455 (E_RNA) where: Base-Base interactions energy: -43.068 where: short stacking energy: -43.068 Base-Backbone interact. energy: -0.111 local terms energy: -51.105734 where: bonds (distance) C4'-P energy: -10.104 bonds (distance) P-C4' energy: -8.718 flat angles C4'-P-C4' energy: -14.910 flat angles P-C4'-P energy: -11.305 tors. eta vs tors. theta energy: -6.068 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: 278 Temperature: 1.250000 Total energy: -86.163447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.163447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.163447 (E_RNA) where: Base-Base interactions energy: -29.513 where: short stacking energy: -31.352 Base-Backbone interact. energy: -0.259 local terms energy: -56.390698 where: bonds (distance) C4'-P energy: -12.382 bonds (distance) P-C4' energy: -14.440 flat angles C4'-P-C4' energy: -18.331 flat angles P-C4'-P energy: -8.428 tors. eta vs tors. theta energy: -2.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -81.161288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.161288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.161288 (E_RNA) where: Base-Base interactions energy: -33.165 where: short stacking energy: -26.077 Base-Backbone interact. energy: -0.807 local terms energy: -47.188982 where: bonds (distance) C4'-P energy: -7.261 bonds (distance) P-C4' energy: -15.215 flat angles C4'-P-C4' energy: -13.759 flat angles P-C4'-P energy: -7.344 tors. eta vs tors. theta energy: -3.610 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: 10, replica: 6 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -72.174269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.174269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.174269 (E_RNA) where: Base-Base interactions energy: -19.681 where: short stacking energy: -19.238 Base-Backbone interact. energy: -0.236 local terms energy: -52.257325 where: bonds (distance) C4'-P energy: -14.919 bonds (distance) P-C4' energy: -15.952 flat angles C4'-P-C4' energy: -12.193 flat angles P-C4'-P energy: -8.666 tors. eta vs tors. theta energy: -0.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -206.014423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.014423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.014423 (E_RNA) where: Base-Base interactions energy: -124.967 where: short stacking energy: -70.528 Base-Backbone interact. energy: -0.157 local terms energy: -80.889940 where: bonds (distance) C4'-P energy: -14.718 bonds (distance) P-C4' energy: -15.783 flat angles C4'-P-C4' energy: -18.374 flat angles P-C4'-P energy: -10.917 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: 2, replica: 2 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -174.294082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.294082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.294082 (E_RNA) where: Base-Base interactions energy: -103.664 where: short stacking energy: -62.037 Base-Backbone interact. energy: -0.089 local terms energy: -70.541456 where: bonds (distance) C4'-P energy: -13.693 bonds (distance) P-C4' energy: -14.123 flat angles C4'-P-C4' energy: -17.021 flat angles P-C4'-P energy: -10.612 tors. eta vs tors. theta energy: -15.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -126.765221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.765221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.765221 (E_RNA) where: Base-Base interactions energy: -66.489 where: short stacking energy: -34.138 Base-Backbone interact. energy: -0.439 local terms energy: -59.837541 where: bonds (distance) C4'-P energy: -13.163 bonds (distance) P-C4' energy: -15.202 flat angles C4'-P-C4' energy: -11.603 flat angles P-C4'-P energy: -10.098 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: 4, replica: 7 ===================================== Write number: 279 Temperature: 1.050000 Total energy: -109.944179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.944179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.944179 (E_RNA) where: Base-Base interactions energy: -49.148 where: short stacking energy: -34.128 Base-Backbone interact. energy: 0.038 local terms energy: -60.833841 where: bonds (distance) C4'-P energy: -12.774 bonds (distance) P-C4' energy: -18.898 flat angles C4'-P-C4' energy: -13.974 flat angles P-C4'-P energy: -7.347 tors. eta vs tors. theta energy: -7.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 279 Temperature: 1.100000 Total energy: -98.971344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.971344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.971344 (E_RNA) where: Base-Base interactions energy: -35.075 where: short stacking energy: -35.075 Base-Backbone interact. energy: -0.083 local terms energy: -63.813218 where: bonds (distance) C4'-P energy: -17.461 bonds (distance) P-C4' energy: -13.820 flat angles C4'-P-C4' energy: -13.029 flat angles P-C4'-P energy: -14.794 tors. eta vs tors. theta energy: -4.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -98.913803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.913803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.913803 (E_RNA) where: Base-Base interactions energy: -41.752 where: short stacking energy: -33.816 Base-Backbone interact. energy: -0.030 local terms energy: -57.131983 where: bonds (distance) C4'-P energy: -15.586 bonds (distance) P-C4' energy: -13.857 flat angles C4'-P-C4' energy: -14.664 flat angles P-C4'-P energy: -8.880 tors. eta vs tors. theta energy: -4.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -94.792022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.792022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.792022 (E_RNA) where: Base-Base interactions energy: -32.186 where: short stacking energy: -30.285 Base-Backbone interact. energy: -0.335 local terms energy: -62.270164 where: bonds (distance) C4'-P energy: -15.969 bonds (distance) P-C4' energy: -16.282 flat angles C4'-P-C4' energy: -16.781 flat angles P-C4'-P energy: -10.618 tors. eta vs tors. theta energy: -2.620 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: 8, replica: 10 ===================================== Write number: 279 Temperature: 1.250000 Total energy: -83.072336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.072336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.072336 (E_RNA) where: Base-Base interactions energy: -37.392 where: short stacking energy: -26.319 Base-Backbone interact. energy: -0.310 local terms energy: -45.370285 where: bonds (distance) C4'-P energy: -14.797 bonds (distance) P-C4' energy: -15.544 flat angles C4'-P-C4' energy: -5.726 flat angles P-C4'-P energy: -8.650 tors. eta vs tors. theta energy: -0.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -79.308787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.308787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.308787 (E_RNA) where: Base-Base interactions energy: -30.190 where: short stacking energy: -30.175 Base-Backbone interact. energy: -1.275 local terms energy: -47.843798 where: bonds (distance) C4'-P energy: -12.517 bonds (distance) P-C4' energy: -13.850 flat angles C4'-P-C4' energy: -12.355 flat angles P-C4'-P energy: -3.284 tors. eta vs tors. theta energy: -5.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -75.812930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.812930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.812930 (E_RNA) where: Base-Base interactions energy: -27.882 where: short stacking energy: -28.271 Base-Backbone interact. energy: -0.211 local terms energy: -47.719419 where: bonds (distance) C4'-P energy: -11.526 bonds (distance) P-C4' energy: -15.290 flat angles C4'-P-C4' energy: -12.000 flat angles P-C4'-P energy: -8.709 tors. eta vs tors. theta energy: -0.195 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: 1, replica: 8 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -205.359516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.359516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.359516 (E_RNA) where: Base-Base interactions energy: -127.194 where: short stacking energy: -75.438 Base-Backbone interact. energy: -0.032 local terms energy: -78.133810 where: bonds (distance) C4'-P energy: -13.237 bonds (distance) P-C4' energy: -15.609 flat angles C4'-P-C4' energy: -16.612 flat angles P-C4'-P energy: -10.334 tors. eta vs tors. theta energy: -22.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -181.702530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.702530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.702530 (E_RNA) where: Base-Base interactions energy: -111.660 where: short stacking energy: -58.361 Base-Backbone interact. energy: -0.841 local terms energy: -69.201719 where: bonds (distance) C4'-P energy: -16.118 bonds (distance) P-C4' energy: -15.996 flat angles C4'-P-C4' energy: -10.629 flat angles P-C4'-P energy: -10.762 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: 3, replica: 7 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -108.804632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.804632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.804632 (E_RNA) where: Base-Base interactions energy: -43.800 where: short stacking energy: -29.919 Base-Backbone interact. energy: -0.394 local terms energy: -64.610246 where: bonds (distance) C4'-P energy: -15.824 bonds (distance) P-C4' energy: -15.206 flat angles C4'-P-C4' energy: -14.918 flat angles P-C4'-P energy: -11.544 tors. eta vs tors. theta energy: -7.119 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: 4 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -107.106788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.106788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.106788 (E_RNA) where: Base-Base interactions energy: -43.070 where: short stacking energy: -36.191 Base-Backbone interact. energy: -0.063 local terms energy: -63.973112 where: bonds (distance) C4'-P energy: -13.518 bonds (distance) P-C4' energy: -16.629 flat angles C4'-P-C4' energy: -16.259 flat angles P-C4'-P energy: -11.432 tors. eta vs tors. theta energy: -6.136 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: 280 Temperature: 1.100000 Total energy: -103.194449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.194449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.194449 (E_RNA) where: Base-Base interactions energy: -45.706 where: short stacking energy: -34.695 Base-Backbone interact. energy: -0.089 local terms energy: -57.399838 where: bonds (distance) C4'-P energy: -16.633 bonds (distance) P-C4' energy: -15.638 flat angles C4'-P-C4' energy: -15.330 flat angles P-C4'-P energy: -8.411 tors. eta vs tors. theta energy: -1.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -98.363510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.363510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.363510 (E_RNA) where: Base-Base interactions energy: -40.855 where: short stacking energy: -39.862 Base-Backbone interact. energy: -0.013 local terms energy: -57.495219 where: bonds (distance) C4'-P energy: -12.992 bonds (distance) P-C4' energy: -13.616 flat angles C4'-P-C4' energy: -9.888 flat angles P-C4'-P energy: -9.362 tors. eta vs tors. theta energy: -11.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -102.938701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.938701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.938701 (E_RNA) where: Base-Base interactions energy: -51.556 where: short stacking energy: -32.606 Base-Backbone interact. energy: -0.346 local terms energy: -51.037048 where: bonds (distance) C4'-P energy: -12.840 bonds (distance) P-C4' energy: -10.457 flat angles C4'-P-C4' energy: -14.818 flat angles P-C4'-P energy: -8.593 tors. eta vs tors. theta energy: -4.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -90.793422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.793422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.793422 (E_RNA) where: Base-Base interactions energy: -36.938 where: short stacking energy: -32.711 Base-Backbone interact. energy: -0.157 local terms energy: -53.698549 where: bonds (distance) C4'-P energy: -12.434 bonds (distance) P-C4' energy: -14.704 flat angles C4'-P-C4' energy: -13.416 flat angles P-C4'-P energy: -11.389 tors. eta vs tors. theta energy: -1.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -81.784322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.784322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.784322 (E_RNA) where: Base-Base interactions energy: -38.810 where: short stacking energy: -28.767 Base-Backbone interact. energy: -0.159 local terms energy: -42.814623 where: bonds (distance) C4'-P energy: -12.799 bonds (distance) P-C4' energy: -11.271 flat angles C4'-P-C4' energy: -7.010 flat angles P-C4'-P energy: -7.791 tors. eta vs tors. theta energy: -3.944 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: 280 Temperature: 1.350000 Total energy: -75.851131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.851131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.851131 (E_RNA) where: Base-Base interactions energy: -30.631 where: short stacking energy: -25.119 Base-Backbone interact. energy: -0.191 local terms energy: -45.029174 where: bonds (distance) C4'-P energy: -15.614 bonds (distance) P-C4' energy: -14.133 flat angles C4'-P-C4' energy: -14.395 flat angles P-C4'-P energy: -2.527 tors. eta vs tors. theta energy: 1.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -204.828204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.828204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.828204 (E_RNA) where: Base-Base interactions energy: -131.278 where: short stacking energy: -79.931 Base-Backbone interact. energy: -0.025 local terms energy: -73.524741 where: bonds (distance) C4'-P energy: -14.915 bonds (distance) P-C4' energy: -11.580 flat angles C4'-P-C4' energy: -17.183 flat angles P-C4'-P energy: -9.586 tors. eta vs tors. theta energy: -20.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -196.457768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.457768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.457768 (E_RNA) where: Base-Base interactions energy: -122.014 where: short stacking energy: -65.106 Base-Backbone interact. energy: -0.694 local terms energy: -73.750362 where: bonds (distance) C4'-P energy: -12.098 bonds (distance) P-C4' energy: -12.559 flat angles C4'-P-C4' energy: -16.923 flat angles P-C4'-P energy: -11.140 tors. eta vs tors. theta energy: -21.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -110.743952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.743952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.743952 (E_RNA) where: Base-Base interactions energy: -52.796 where: short stacking energy: -48.418 Base-Backbone interact. energy: -0.127 local terms energy: -57.821227 where: bonds (distance) C4'-P energy: -16.040 bonds (distance) P-C4' energy: -13.071 flat angles C4'-P-C4' energy: -8.749 flat angles P-C4'-P energy: -12.171 tors. eta vs tors. theta energy: -7.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -106.296488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.296488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.296488 (E_RNA) where: Base-Base interactions energy: -42.129 where: short stacking energy: -39.723 Base-Backbone interact. energy: -0.051 local terms energy: -64.116455 where: bonds (distance) C4'-P energy: -14.683 bonds (distance) P-C4' energy: -17.752 flat angles C4'-P-C4' energy: -16.463 flat angles P-C4'-P energy: -5.460 tors. eta vs tors. theta energy: -9.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -107.502081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.502081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.502081 (E_RNA) where: Base-Base interactions energy: -46.301 where: short stacking energy: -45.892 Base-Backbone interact. energy: -0.118 local terms energy: -61.082877 where: bonds (distance) C4'-P energy: -14.310 bonds (distance) P-C4' energy: -12.171 flat angles C4'-P-C4' energy: -14.475 flat angles P-C4'-P energy: -6.548 tors. eta vs tors. theta energy: -13.579 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: 10 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -92.246532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.246532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.246532 (E_RNA) where: Base-Base interactions energy: -38.359 where: short stacking energy: -30.081 Base-Backbone interact. energy: 1.352 local terms energy: -55.239556 where: bonds (distance) C4'-P energy: -15.589 bonds (distance) P-C4' energy: -15.729 flat angles C4'-P-C4' energy: -8.279 flat angles P-C4'-P energy: -12.000 tors. eta vs tors. theta energy: -3.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -106.734428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.734428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.734428 (E_RNA) where: Base-Base interactions energy: -49.128 where: short stacking energy: -42.087 Base-Backbone interact. energy: -0.026 local terms energy: -57.580660 where: bonds (distance) C4'-P energy: -13.440 bonds (distance) P-C4' energy: -14.572 flat angles C4'-P-C4' energy: -18.487 flat angles P-C4'-P energy: -5.541 tors. eta vs tors. theta energy: -5.541 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: 6 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -81.912418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.912418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.912418 (E_RNA) where: Base-Base interactions energy: -25.478 where: short stacking energy: -25.478 Base-Backbone interact. energy: 0.191 local terms energy: -56.625474 where: bonds (distance) C4'-P energy: -13.577 bonds (distance) P-C4' energy: -16.224 flat angles C4'-P-C4' energy: -12.860 flat angles P-C4'-P energy: -11.167 tors. eta vs tors. theta energy: -2.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -88.543348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.543348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.543348 (E_RNA) where: Base-Base interactions energy: -34.054 where: short stacking energy: -33.492 Base-Backbone interact. energy: 1.003 local terms energy: -55.492867 where: bonds (distance) C4'-P energy: -14.600 bonds (distance) P-C4' energy: -15.012 flat angles C4'-P-C4' energy: -12.747 flat angles P-C4'-P energy: -8.946 tors. eta vs tors. theta energy: -4.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -75.800075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.800075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.800075 (E_RNA) where: Base-Base interactions energy: -36.918 where: short stacking energy: -24.129 Base-Backbone interact. energy: -0.125 local terms energy: -38.756738 where: bonds (distance) C4'-P energy: -12.129 bonds (distance) P-C4' energy: -15.567 flat angles C4'-P-C4' energy: -5.630 flat angles P-C4'-P energy: -5.256 tors. eta vs tors. theta energy: -0.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -197.694135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.694135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.694135 (E_RNA) where: Base-Base interactions energy: -122.010 where: short stacking energy: -66.739 Base-Backbone interact. energy: -0.010 local terms energy: -75.673750 where: bonds (distance) C4'-P energy: -15.001 bonds (distance) P-C4' energy: -13.514 flat angles C4'-P-C4' energy: -16.334 flat angles P-C4'-P energy: -13.036 tors. eta vs tors. theta energy: -17.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -185.951508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.951508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.951508 (E_RNA) where: Base-Base interactions energy: -112.474 where: short stacking energy: -64.302 Base-Backbone interact. energy: -0.001 local terms energy: -73.476971 where: bonds (distance) C4'-P energy: -14.703 bonds (distance) P-C4' energy: -15.240 flat angles C4'-P-C4' energy: -14.687 flat angles P-C4'-P energy: -12.529 tors. eta vs tors. theta energy: -16.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -117.483703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.483703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.483703 (E_RNA) where: Base-Base interactions energy: -54.072 where: short stacking energy: -44.034 Base-Backbone interact. energy: -0.021 local terms energy: -63.391490 where: bonds (distance) C4'-P energy: -14.516 bonds (distance) P-C4' energy: -15.537 flat angles C4'-P-C4' energy: -16.638 flat angles P-C4'-P energy: -9.286 tors. eta vs tors. theta energy: -7.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -118.381575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.381575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.381575 (E_RNA) where: Base-Base interactions energy: -52.679 where: short stacking energy: -42.809 Base-Backbone interact. energy: -0.097 local terms energy: -65.605052 where: bonds (distance) C4'-P energy: -13.075 bonds (distance) P-C4' energy: -15.854 flat angles C4'-P-C4' energy: -14.991 flat angles P-C4'-P energy: -8.555 tors. eta vs tors. theta energy: -13.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -118.970846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.970846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.970846 (E_RNA) where: Base-Base interactions energy: -57.797 where: short stacking energy: -38.892 Base-Backbone interact. energy: -0.175 local terms energy: -60.998861 where: bonds (distance) C4'-P energy: -14.281 bonds (distance) P-C4' energy: -14.158 flat angles C4'-P-C4' energy: -12.800 flat angles P-C4'-P energy: -11.845 tors. eta vs tors. theta energy: -7.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -94.794020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.794020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.794020 (E_RNA) where: Base-Base interactions energy: -41.760 where: short stacking energy: -34.676 Base-Backbone interact. energy: -0.243 local terms energy: -52.790798 where: bonds (distance) C4'-P energy: -11.768 bonds (distance) P-C4' energy: -15.375 flat angles C4'-P-C4' energy: -14.408 flat angles P-C4'-P energy: -4.503 tors. eta vs tors. theta energy: -6.737 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: 6 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -87.903628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.903628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.903628 (E_RNA) where: Base-Base interactions energy: -31.773 where: short stacking energy: -31.773 Base-Backbone interact. energy: -0.040 local terms energy: -56.090413 where: bonds (distance) C4'-P energy: -10.067 bonds (distance) P-C4' energy: -13.234 flat angles C4'-P-C4' energy: -15.498 flat angles P-C4'-P energy: -9.678 tors. eta vs tors. theta energy: -7.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -84.193001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.193001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.193001 (E_RNA) where: Base-Base interactions energy: -29.208 where: short stacking energy: -29.180 Base-Backbone interact. energy: -0.123 local terms energy: -54.862361 where: bonds (distance) C4'-P energy: -15.693 bonds (distance) P-C4' energy: -14.822 flat angles C4'-P-C4' energy: -9.470 flat angles P-C4'-P energy: -5.254 tors. eta vs tors. theta energy: -9.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -82.391458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.391458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.391458 (E_RNA) where: Base-Base interactions energy: -32.574 where: short stacking energy: -22.532 Base-Backbone interact. energy: -0.324 local terms energy: -49.493911 where: bonds (distance) C4'-P energy: -13.995 bonds (distance) P-C4' energy: -15.234 flat angles C4'-P-C4' energy: -12.252 flat angles P-C4'-P energy: -6.766 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: 10, replica: 9 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -72.381779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.381779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.381779 (E_RNA) where: Base-Base interactions energy: -21.448 where: short stacking energy: -21.448 Base-Backbone interact. energy: 0.373 local terms energy: -51.307616 where: bonds (distance) C4'-P energy: -7.430 bonds (distance) P-C4' energy: -16.830 flat angles C4'-P-C4' energy: -15.578 flat angles P-C4'-P energy: -9.757 tors. eta vs tors. theta energy: -1.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -199.597911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.597911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.597911 (E_RNA) where: Base-Base interactions energy: -120.227 where: short stacking energy: -73.840 Base-Backbone interact. energy: -1.945 local terms energy: -77.426163 where: bonds (distance) C4'-P energy: -15.826 bonds (distance) P-C4' energy: -14.047 flat angles C4'-P-C4' energy: -14.335 flat angles P-C4'-P energy: -11.876 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: 2, replica: 2 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -190.567474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.567474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.567474 (E_RNA) where: Base-Base interactions energy: -113.122 where: short stacking energy: -63.321 Base-Backbone interact. energy: -0.064 local terms energy: -77.381611 where: bonds (distance) C4'-P energy: -16.649 bonds (distance) P-C4' energy: -15.494 flat angles C4'-P-C4' energy: -15.394 flat angles P-C4'-P energy: -13.119 tors. eta vs tors. theta energy: -16.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -116.852992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.852992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.852992 (E_RNA) where: Base-Base interactions energy: -54.190 where: short stacking energy: -47.135 Base-Backbone interact. energy: -0.075 local terms energy: -62.587281 where: bonds (distance) C4'-P energy: -16.707 bonds (distance) P-C4' energy: -12.014 flat angles C4'-P-C4' energy: -15.422 flat angles P-C4'-P energy: -8.160 tors. eta vs tors. theta energy: -10.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 283 Temperature: 1.050000 Total energy: -135.243858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.243858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.243858 (E_RNA) where: Base-Base interactions energy: -69.620 where: short stacking energy: -52.798 Base-Backbone interact. energy: -0.171 local terms energy: -65.452452 where: bonds (distance) C4'-P energy: -10.804 bonds (distance) P-C4' energy: -16.663 flat angles C4'-P-C4' energy: -16.149 flat angles P-C4'-P energy: -7.979 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: 5, replica: 7 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -107.080186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.080186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.080186 (E_RNA) where: Base-Base interactions energy: -52.199 where: short stacking energy: -28.243 Base-Backbone interact. energy: -1.266 local terms energy: -53.614757 where: bonds (distance) C4'-P energy: -13.400 bonds (distance) P-C4' energy: -16.706 flat angles C4'-P-C4' energy: -10.169 flat angles P-C4'-P energy: -10.418 tors. eta vs tors. theta energy: -2.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -107.461576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.461576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.461576 (E_RNA) where: Base-Base interactions energy: -47.251 where: short stacking energy: -47.251 Base-Backbone interact. energy: -0.047 local terms energy: -60.163520 where: bonds (distance) C4'-P energy: -17.108 bonds (distance) P-C4' energy: -9.958 flat angles C4'-P-C4' energy: -15.951 flat angles P-C4'-P energy: -5.687 tors. eta vs tors. theta energy: -11.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -91.311866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.311866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.311866 (E_RNA) where: Base-Base interactions energy: -35.109 where: short stacking energy: -35.059 Base-Backbone interact. energy: -0.060 local terms energy: -56.142229 where: bonds (distance) C4'-P energy: -15.738 bonds (distance) P-C4' energy: -15.755 flat angles C4'-P-C4' energy: -9.808 flat angles P-C4'-P energy: -11.038 tors. eta vs tors. theta energy: -3.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -87.105796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.105796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.105796 (E_RNA) where: Base-Base interactions energy: -37.718 where: short stacking energy: -33.270 Base-Backbone interact. energy: 0.594 local terms energy: -49.981733 where: bonds (distance) C4'-P energy: -13.482 bonds (distance) P-C4' energy: -9.352 flat angles C4'-P-C4' energy: -14.322 flat angles P-C4'-P energy: -4.859 tors. eta vs tors. theta energy: -7.967 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: 9, replica: 1 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -97.867035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.867035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.867035 (E_RNA) where: Base-Base interactions energy: -35.946 where: short stacking energy: -32.781 Base-Backbone interact. energy: -0.127 local terms energy: -61.793571 where: bonds (distance) C4'-P energy: -16.122 bonds (distance) P-C4' energy: -12.863 flat angles C4'-P-C4' energy: -13.901 flat angles P-C4'-P energy: -8.080 tors. eta vs tors. theta energy: -10.828 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: 10, replica: 9 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -79.839666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.839666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.839666 (E_RNA) where: Base-Base interactions energy: -41.113 where: short stacking energy: -24.831 Base-Backbone interact. energy: -0.472 local terms energy: -38.254433 where: bonds (distance) C4'-P energy: -13.490 bonds (distance) P-C4' energy: -10.819 flat angles C4'-P-C4' energy: -11.633 flat angles P-C4'-P energy: -2.390 tors. eta vs tors. theta energy: 0.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -202.788973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.788973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.788973 (E_RNA) where: Base-Base interactions energy: -128.116 where: short stacking energy: -63.767 Base-Backbone interact. energy: -0.118 local terms energy: -74.555175 where: bonds (distance) C4'-P energy: -15.531 bonds (distance) P-C4' energy: -15.082 flat angles C4'-P-C4' energy: -14.463 flat angles P-C4'-P energy: -13.110 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: 2, replica: 8 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -186.453368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.453368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.453368 (E_RNA) where: Base-Base interactions energy: -109.452 where: short stacking energy: -67.612 Base-Backbone interact. energy: 0.861 local terms energy: -77.861749 where: bonds (distance) C4'-P energy: -15.643 bonds (distance) P-C4' energy: -17.399 flat angles C4'-P-C4' energy: -17.972 flat angles P-C4'-P energy: -7.873 tors. eta vs tors. theta energy: -18.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -118.571766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.571766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.571766 (E_RNA) where: Base-Base interactions energy: -55.878 where: short stacking energy: -39.923 Base-Backbone interact. energy: -1.992 local terms energy: -60.702311 where: bonds (distance) C4'-P energy: -12.675 bonds (distance) P-C4' energy: -13.011 flat angles C4'-P-C4' energy: -14.535 flat angles P-C4'-P energy: -11.089 tors. eta vs tors. theta energy: -9.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -112.934685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.934685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.934685 (E_RNA) where: Base-Base interactions energy: -52.976 where: short stacking energy: -47.327 Base-Backbone interact. energy: -0.119 local terms energy: -59.840173 where: bonds (distance) C4'-P energy: -8.024 bonds (distance) P-C4' energy: -15.777 flat angles C4'-P-C4' energy: -14.811 flat angles P-C4'-P energy: -8.253 tors. eta vs tors. theta energy: -12.975 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: 5, replica: 4 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -115.283761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.283761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.283761 (E_RNA) where: Base-Base interactions energy: -54.202 where: short stacking energy: -54.202 Base-Backbone interact. energy: -0.005 local terms energy: -61.077045 where: bonds (distance) C4'-P energy: -15.076 bonds (distance) P-C4' energy: -13.924 flat angles C4'-P-C4' energy: -10.481 flat angles P-C4'-P energy: -5.817 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: 6, replica: 7 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -109.751356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.751356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.751356 (E_RNA) where: Base-Base interactions energy: -49.447 where: short stacking energy: -49.447 Base-Backbone interact. energy: -0.036 local terms energy: -60.268885 where: bonds (distance) C4'-P energy: -7.229 bonds (distance) P-C4' energy: -16.492 flat angles C4'-P-C4' energy: -14.153 flat angles P-C4'-P energy: -9.499 tors. eta vs tors. theta energy: -12.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -92.152232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.152232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.152232 (E_RNA) where: Base-Base interactions energy: -35.058 where: short stacking energy: -34.543 Base-Backbone interact. energy: -0.057 local terms energy: -57.036913 where: bonds (distance) C4'-P energy: -8.780 bonds (distance) P-C4' energy: -18.208 flat angles C4'-P-C4' energy: -11.281 flat angles P-C4'-P energy: -10.307 tors. eta vs tors. theta energy: -8.461 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: 6 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -93.924550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.924550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.924550 (E_RNA) where: Base-Base interactions energy: -39.894 where: short stacking energy: -34.335 Base-Backbone interact. energy: -0.187 local terms energy: -53.844256 where: bonds (distance) C4'-P energy: -14.700 bonds (distance) P-C4' energy: -14.240 flat angles C4'-P-C4' energy: -15.855 flat angles P-C4'-P energy: -2.515 tors. eta vs tors. theta energy: -6.535 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: 1 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -92.626906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.626906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.626906 (E_RNA) where: Base-Base interactions energy: -40.813 where: short stacking energy: -35.669 Base-Backbone interact. energy: 0.219 local terms energy: -52.033139 where: bonds (distance) C4'-P energy: -15.821 bonds (distance) P-C4' energy: -16.135 flat angles C4'-P-C4' energy: -8.754 flat angles P-C4'-P energy: -3.987 tors. eta vs tors. theta energy: -7.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -70.112726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -70.112726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -70.112726 (E_RNA) where: Base-Base interactions energy: -24.943 where: short stacking energy: -23.696 Base-Backbone interact. energy: -0.334 local terms energy: -44.835693 where: bonds (distance) C4'-P energy: -12.931 bonds (distance) P-C4' energy: -13.319 flat angles C4'-P-C4' energy: -14.085 flat angles P-C4'-P energy: -1.528 tors. eta vs tors. theta energy: -2.972 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: 1, replica: 2 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -219.442480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.442480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.442480 (E_RNA) where: Base-Base interactions energy: -137.891 where: short stacking energy: -65.556 Base-Backbone interact. energy: -0.232 local terms energy: -81.319913 where: bonds (distance) C4'-P energy: -16.177 bonds (distance) P-C4' energy: -17.087 flat angles C4'-P-C4' energy: -16.011 flat angles P-C4'-P energy: -12.875 tors. eta vs tors. theta energy: -19.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -204.560248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.560248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.560248 (E_RNA) where: Base-Base interactions energy: -125.800 where: short stacking energy: -62.980 Base-Backbone interact. energy: -0.005 local terms energy: -78.754597 where: bonds (distance) C4'-P energy: -17.638 bonds (distance) P-C4' energy: -16.876 flat angles C4'-P-C4' energy: -17.584 flat angles P-C4'-P energy: -11.969 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: 3, replica: 5 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -119.653831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.653831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.653831 (E_RNA) where: Base-Base interactions energy: -57.903 where: short stacking energy: -40.687 Base-Backbone interact. energy: 0.170 local terms energy: -61.920970 where: bonds (distance) C4'-P energy: -12.380 bonds (distance) P-C4' energy: -16.276 flat angles C4'-P-C4' energy: -15.296 flat angles P-C4'-P energy: -10.367 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: 4, replica: 4 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -110.721879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.721879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.721879 (E_RNA) where: Base-Base interactions energy: -60.443 where: short stacking energy: -45.617 Base-Backbone interact. energy: 0.249 local terms energy: -50.528447 where: bonds (distance) C4'-P energy: -8.837 bonds (distance) P-C4' energy: -13.222 flat angles C4'-P-C4' energy: -13.569 flat angles P-C4'-P energy: -7.506 tors. eta vs tors. theta energy: -7.393 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: 10 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -123.045561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.045561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.045561 (E_RNA) where: Base-Base interactions energy: -63.213 where: short stacking energy: -45.881 Base-Backbone interact. energy: 0.580 local terms energy: -60.411925 where: bonds (distance) C4'-P energy: -13.671 bonds (distance) P-C4' energy: -15.283 flat angles C4'-P-C4' energy: -17.813 flat angles P-C4'-P energy: -6.515 tors. eta vs tors. theta energy: -7.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -94.392158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.392158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.392158 (E_RNA) where: Base-Base interactions energy: -35.958 where: short stacking energy: -30.962 Base-Backbone interact. energy: 0.806 local terms energy: -59.240953 where: bonds (distance) C4'-P energy: -15.924 bonds (distance) P-C4' energy: -14.787 flat angles C4'-P-C4' energy: -13.991 flat angles P-C4'-P energy: -8.735 tors. eta vs tors. theta energy: -5.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -83.014822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.014822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.014822 (E_RNA) where: Base-Base interactions energy: -37.386 where: short stacking energy: -37.386 Base-Backbone interact. energy: -0.084 local terms energy: -45.544987 where: bonds (distance) C4'-P energy: -11.543 bonds (distance) P-C4' energy: -11.732 flat angles C4'-P-C4' energy: -9.488 flat angles P-C4'-P energy: -9.556 tors. eta vs tors. theta energy: -3.226 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: 1 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -90.307020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.307020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.307020 (E_RNA) where: Base-Base interactions energy: -41.230 where: short stacking energy: -37.099 Base-Backbone interact. energy: -0.120 local terms energy: -48.956827 where: bonds (distance) C4'-P energy: -12.045 bonds (distance) P-C4' energy: -15.325 flat angles C4'-P-C4' energy: -12.671 flat angles P-C4'-P energy: -1.027 tors. eta vs tors. theta energy: -7.889 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: 6 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -84.309612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.309612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.309612 (E_RNA) where: Base-Base interactions energy: -35.314 where: short stacking energy: -35.314 Base-Backbone interact. energy: -0.020 local terms energy: -48.975324 where: bonds (distance) C4'-P energy: -11.881 bonds (distance) P-C4' energy: -13.242 flat angles C4'-P-C4' energy: -12.824 flat angles P-C4'-P energy: -6.511 tors. eta vs tors. theta energy: -4.518 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: 10, replica: 9 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -74.070330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.070330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.070330 (E_RNA) where: Base-Base interactions energy: -26.016 where: short stacking energy: -21.485 Base-Backbone interact. energy: 0.586 local terms energy: -48.641032 where: bonds (distance) C4'-P energy: -12.899 bonds (distance) P-C4' energy: -14.019 flat angles C4'-P-C4' energy: -8.628 flat angles P-C4'-P energy: -8.555 tors. eta vs tors. theta energy: -4.540 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: 2 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -192.654893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.654893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.654893 (E_RNA) where: Base-Base interactions energy: -123.311 where: short stacking energy: -69.245 Base-Backbone interact. energy: -0.137 local terms energy: -69.207339 where: bonds (distance) C4'-P energy: -13.677 bonds (distance) P-C4' energy: -14.240 flat angles C4'-P-C4' energy: -15.607 flat angles P-C4'-P energy: -11.792 tors. eta vs tors. theta energy: -13.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -200.087505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.087505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.087505 (E_RNA) where: Base-Base interactions energy: -122.123 where: short stacking energy: -55.274 Base-Backbone interact. energy: -0.120 local terms energy: -77.845099 where: bonds (distance) C4'-P energy: -16.343 bonds (distance) P-C4' energy: -15.930 flat angles C4'-P-C4' energy: -15.484 flat angles P-C4'-P energy: -11.847 tors. eta vs tors. theta energy: -18.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -120.317482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.317482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.317482 (E_RNA) where: Base-Base interactions energy: -65.722 where: short stacking energy: -45.425 Base-Backbone interact. energy: -0.599 local terms energy: -53.997280 where: bonds (distance) C4'-P energy: -10.451 bonds (distance) P-C4' energy: -15.681 flat angles C4'-P-C4' energy: -10.239 flat angles P-C4'-P energy: -7.352 tors. eta vs tors. theta energy: -10.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 286 Temperature: 1.050000 Total energy: -102.579973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.579973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.579973 (E_RNA) where: Base-Base interactions energy: -39.544 where: short stacking energy: -37.854 Base-Backbone interact. energy: -0.133 local terms energy: -62.902687 where: bonds (distance) C4'-P energy: -14.770 bonds (distance) P-C4' energy: -12.974 flat angles C4'-P-C4' energy: -15.181 flat angles P-C4'-P energy: -13.100 tors. eta vs tors. theta energy: -6.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -102.271365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.271365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.271365 (E_RNA) where: Base-Base interactions energy: -50.516 where: short stacking energy: -34.936 Base-Backbone interact. energy: -2.226 local terms energy: -49.529128 where: bonds (distance) C4'-P energy: -13.685 bonds (distance) P-C4' energy: -12.216 flat angles C4'-P-C4' energy: -10.713 flat angles P-C4'-P energy: -9.227 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: 6, replica: 3 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -92.691561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.691561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.691561 (E_RNA) where: Base-Base interactions energy: -30.042 where: short stacking energy: -21.765 Base-Backbone interact. energy: 0.210 local terms energy: -62.859032 where: bonds (distance) C4'-P energy: -16.079 bonds (distance) P-C4' energy: -15.136 flat angles C4'-P-C4' energy: -12.901 flat angles P-C4'-P energy: -12.944 tors. eta vs tors. theta energy: -5.799 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: 1 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -99.340413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.340413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.340413 (E_RNA) where: Base-Base interactions energy: -43.523 where: short stacking energy: -43.362 Base-Backbone interact. energy: -0.149 local terms energy: -55.668630 where: bonds (distance) C4'-P energy: -11.901 bonds (distance) P-C4' energy: -13.477 flat angles C4'-P-C4' energy: -9.923 flat angles P-C4'-P energy: -12.526 tors. eta vs tors. theta energy: -7.842 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: 7 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -86.163684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.163684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.163684 (E_RNA) where: Base-Base interactions energy: -37.965 where: short stacking energy: -36.873 Base-Backbone interact. energy: -0.216 local terms energy: -47.982432 where: bonds (distance) C4'-P energy: -9.391 bonds (distance) P-C4' energy: -15.215 flat angles C4'-P-C4' energy: -9.775 flat angles P-C4'-P energy: -8.898 tors. eta vs tors. theta energy: -4.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -91.896180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.896180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.896180 (E_RNA) where: Base-Base interactions energy: -33.000 where: short stacking energy: -33.000 Base-Backbone interact. energy: -0.055 local terms energy: -58.841091 where: bonds (distance) C4'-P energy: -13.137 bonds (distance) P-C4' energy: -17.689 flat angles C4'-P-C4' energy: -14.334 flat angles P-C4'-P energy: -3.184 tors. eta vs tors. theta energy: -10.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -80.326176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.326176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.326176 (E_RNA) where: Base-Base interactions energy: -26.625 where: short stacking energy: -26.625 Base-Backbone interact. energy: -0.134 local terms energy: -53.566820 where: bonds (distance) C4'-P energy: -11.399 bonds (distance) P-C4' energy: -8.537 flat angles C4'-P-C4' energy: -16.172 flat angles P-C4'-P energy: -7.724 tors. eta vs tors. theta energy: -9.735 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: 287 Temperature: 0.900000 Total energy: -192.802979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.802979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.802979 (E_RNA) where: Base-Base interactions energy: -116.916 where: short stacking energy: -66.304 Base-Backbone interact. energy: -0.035 local terms energy: -75.852347 where: bonds (distance) C4'-P energy: -18.201 bonds (distance) P-C4' energy: -10.802 flat angles C4'-P-C4' energy: -17.489 flat angles P-C4'-P energy: -9.734 tors. eta vs tors. theta energy: -19.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -201.728018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.728018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.728018 (E_RNA) where: Base-Base interactions energy: -118.809 where: short stacking energy: -63.251 Base-Backbone interact. energy: -0.787 local terms energy: -82.132272 where: bonds (distance) C4'-P energy: -17.485 bonds (distance) P-C4' energy: -14.644 flat angles C4'-P-C4' energy: -16.652 flat angles P-C4'-P energy: -14.163 tors. eta vs tors. theta energy: -19.188 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: 5 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -128.049213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.049213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.049213 (E_RNA) where: Base-Base interactions energy: -70.666 where: short stacking energy: -37.786 Base-Backbone interact. energy: -0.344 local terms energy: -57.039086 where: bonds (distance) C4'-P energy: -9.464 bonds (distance) P-C4' energy: -15.008 flat angles C4'-P-C4' energy: -17.094 flat angles P-C4'-P energy: -8.098 tors. eta vs tors. theta energy: -7.376 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: 10 ===================================== Write number: 287 Temperature: 1.050000 Total energy: -122.736476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.736476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.736476 (E_RNA) where: Base-Base interactions energy: -61.297 where: short stacking energy: -41.606 Base-Backbone interact. energy: 1.324 local terms energy: -62.764462 where: bonds (distance) C4'-P energy: -13.174 bonds (distance) P-C4' energy: -18.218 flat angles C4'-P-C4' energy: -11.897 flat angles P-C4'-P energy: -9.771 tors. eta vs tors. theta energy: -9.704 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: 5, replica: 4 ===================================== Write number: 287 Temperature: 1.100000 Total energy: -116.062063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.062063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.062063 (E_RNA) where: Base-Base interactions energy: -51.498 where: short stacking energy: -35.920 Base-Backbone interact. energy: -0.123 local terms energy: -64.440789 where: bonds (distance) C4'-P energy: -15.733 bonds (distance) P-C4' energy: -15.191 flat angles C4'-P-C4' energy: -15.825 flat angles P-C4'-P energy: -5.660 tors. eta vs tors. theta energy: -12.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 287 Temperature: 1.150000 Total energy: -103.950034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.950034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.950034 (E_RNA) where: Base-Base interactions energy: -43.490 where: short stacking energy: -35.003 Base-Backbone interact. energy: -0.031 local terms energy: -60.429465 where: bonds (distance) C4'-P energy: -16.943 bonds (distance) P-C4' energy: -15.339 flat angles C4'-P-C4' energy: -14.144 flat angles P-C4'-P energy: -9.121 tors. eta vs tors. theta energy: -4.882 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: 287 Temperature: 1.200000 Total energy: -101.150548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.150548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.150548 (E_RNA) where: Base-Base interactions energy: -40.978 where: short stacking energy: -39.537 Base-Backbone interact. energy: -0.084 local terms energy: -60.088507 where: bonds (distance) C4'-P energy: -13.991 bonds (distance) P-C4' energy: -14.796 flat angles C4'-P-C4' energy: -12.298 flat angles P-C4'-P energy: -11.911 tors. eta vs tors. theta energy: -7.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -83.774827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.774827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.774827 (E_RNA) where: Base-Base interactions energy: -43.441 where: short stacking energy: -25.728 Base-Backbone interact. energy: -0.180 local terms energy: -40.154152 where: bonds (distance) C4'-P energy: -13.106 bonds (distance) P-C4' energy: -12.386 flat angles C4'-P-C4' energy: -6.894 flat angles P-C4'-P energy: -8.018 tors. eta vs tors. theta energy: 0.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -93.041423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.041423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.041423 (E_RNA) where: Base-Base interactions energy: -35.134 where: short stacking energy: -35.134 Base-Backbone interact. energy: -0.178 local terms energy: -57.729204 where: bonds (distance) C4'-P energy: -14.431 bonds (distance) P-C4' energy: -13.843 flat angles C4'-P-C4' energy: -13.274 flat angles P-C4'-P energy: -8.885 tors. eta vs tors. theta energy: -7.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -73.612681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.612681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.612681 (E_RNA) where: Base-Base interactions energy: -22.863 where: short stacking energy: -23.863 Base-Backbone interact. energy: -0.014 local terms energy: -50.735869 where: bonds (distance) C4'-P energy: -13.788 bonds (distance) P-C4' energy: -16.770 flat angles C4'-P-C4' energy: -10.670 flat angles P-C4'-P energy: -8.903 tors. eta vs tors. theta energy: -0.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -205.217348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.217348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.217348 (E_RNA) where: Base-Base interactions energy: -125.995 where: short stacking energy: -69.222 Base-Backbone interact. energy: -0.441 local terms energy: -78.781485 where: bonds (distance) C4'-P energy: -15.345 bonds (distance) P-C4' energy: -13.796 flat angles C4'-P-C4' energy: -14.751 flat angles P-C4'-P energy: -12.593 tors. eta vs tors. theta energy: -22.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -199.200337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.200337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.200337 (E_RNA) where: Base-Base interactions energy: -125.054 where: short stacking energy: -64.599 Base-Backbone interact. energy: -0.163 local terms energy: -73.983080 where: bonds (distance) C4'-P energy: -15.489 bonds (distance) P-C4' energy: -14.626 flat angles C4'-P-C4' energy: -15.566 flat angles P-C4'-P energy: -13.303 tors. eta vs tors. theta energy: -14.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -132.836927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.836927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.836927 (E_RNA) where: Base-Base interactions energy: -76.270 where: short stacking energy: -52.134 Base-Backbone interact. energy: -0.211 local terms energy: -56.356438 where: bonds (distance) C4'-P energy: -12.211 bonds (distance) P-C4' energy: -12.754 flat angles C4'-P-C4' energy: -13.432 flat angles P-C4'-P energy: -11.349 tors. eta vs tors. theta energy: -6.611 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: 5 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -134.453765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.453765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.453765 (E_RNA) where: Base-Base interactions energy: -65.215 where: short stacking energy: -55.953 Base-Backbone interact. energy: -0.030 local terms energy: -69.208696 where: bonds (distance) C4'-P energy: -11.697 bonds (distance) P-C4' energy: -15.029 flat angles C4'-P-C4' energy: -16.682 flat angles P-C4'-P energy: -10.537 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: 5, replica: 1 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -85.509340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.509340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.509340 (E_RNA) where: Base-Base interactions energy: -30.562 where: short stacking energy: -18.080 Base-Backbone interact. energy: -0.479 local terms energy: -54.468208 where: bonds (distance) C4'-P energy: -17.399 bonds (distance) P-C4' energy: -13.982 flat angles C4'-P-C4' energy: -15.438 flat angles P-C4'-P energy: -9.488 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: 6, replica: 4 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -90.240571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.240571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.240571 (E_RNA) where: Base-Base interactions energy: -36.889 where: short stacking energy: -36.889 Base-Backbone interact. energy: -0.191 local terms energy: -53.160472 where: bonds (distance) C4'-P energy: -12.392 bonds (distance) P-C4' energy: -14.772 flat angles C4'-P-C4' energy: -15.548 flat angles P-C4'-P energy: -5.960 tors. eta vs tors. theta energy: -4.488 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: 7, replica: 7 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -96.657234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.657234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.657234 (E_RNA) where: Base-Base interactions energy: -35.259 where: short stacking energy: -35.259 Base-Backbone interact. energy: -0.102 local terms energy: -61.295858 where: bonds (distance) C4'-P energy: -15.663 bonds (distance) P-C4' energy: -16.206 flat angles C4'-P-C4' energy: -13.014 flat angles P-C4'-P energy: -11.683 tors. eta vs tors. theta energy: -4.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -93.950803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.950803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.950803 (E_RNA) where: Base-Base interactions energy: -52.196 where: short stacking energy: -35.025 Base-Backbone interact. energy: -0.855 local terms energy: -40.899604 where: bonds (distance) C4'-P energy: -9.702 bonds (distance) P-C4' energy: -14.084 flat angles C4'-P-C4' energy: -11.952 flat angles P-C4'-P energy: -3.176 tors. eta vs tors. theta energy: -1.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -92.633585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.633585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.633585 (E_RNA) where: Base-Base interactions energy: -39.863 where: short stacking energy: -35.675 Base-Backbone interact. energy: -0.119 local terms energy: -52.651084 where: bonds (distance) C4'-P energy: -11.408 bonds (distance) P-C4' energy: -14.392 flat angles C4'-P-C4' energy: -10.807 flat angles P-C4'-P energy: -11.428 tors. eta vs tors. theta energy: -4.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -72.279072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.279072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.279072 (E_RNA) where: Base-Base interactions energy: -22.581 where: short stacking energy: -20.916 Base-Backbone interact. energy: -0.233 local terms energy: -49.464890 where: bonds (distance) C4'-P energy: -6.448 bonds (distance) P-C4' energy: -15.981 flat angles C4'-P-C4' energy: -13.747 flat angles P-C4'-P energy: -12.598 tors. eta vs tors. theta energy: -0.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -201.149132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.149132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.149132 (E_RNA) where: Base-Base interactions energy: -125.289 where: short stacking energy: -68.611 Base-Backbone interact. energy: -0.765 local terms energy: -75.095656 where: bonds (distance) C4'-P energy: -14.890 bonds (distance) P-C4' energy: -15.672 flat angles C4'-P-C4' energy: -13.246 flat angles P-C4'-P energy: -13.487 tors. eta vs tors. theta energy: -17.800 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: 2 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -194.587553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.587553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.587553 (E_RNA) where: Base-Base interactions energy: -120.405 where: short stacking energy: -69.688 Base-Backbone interact. energy: -0.028 local terms energy: -74.154035 where: bonds (distance) C4'-P energy: -13.929 bonds (distance) P-C4' energy: -17.184 flat angles C4'-P-C4' energy: -14.971 flat angles P-C4'-P energy: -10.647 tors. eta vs tors. theta energy: -17.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -139.519356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.519356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.519356 (E_RNA) where: Base-Base interactions energy: -73.183 where: short stacking energy: -53.489 Base-Backbone interact. energy: -0.192 local terms energy: -66.144756 where: bonds (distance) C4'-P energy: -13.196 bonds (distance) P-C4' energy: -18.408 flat angles C4'-P-C4' energy: -15.377 flat angles P-C4'-P energy: -10.104 tors. eta vs tors. theta energy: -9.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -109.950072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.950072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.950072 (E_RNA) where: Base-Base interactions energy: -53.868 where: short stacking energy: -38.287 Base-Backbone interact. energy: -0.298 local terms energy: -55.783962 where: bonds (distance) C4'-P energy: -11.947 bonds (distance) P-C4' energy: -16.206 flat angles C4'-P-C4' energy: -13.985 flat angles P-C4'-P energy: -8.603 tors. eta vs tors. theta energy: -5.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -101.136374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.136374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.136374 (E_RNA) where: Base-Base interactions energy: -46.345 where: short stacking energy: -41.703 Base-Backbone interact. energy: 1.173 local terms energy: -55.964165 where: bonds (distance) C4'-P energy: -14.387 bonds (distance) P-C4' energy: -14.503 flat angles C4'-P-C4' energy: -10.328 flat angles P-C4'-P energy: -7.582 tors. eta vs tors. theta energy: -9.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -102.048734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.048734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.048734 (E_RNA) where: Base-Base interactions energy: -43.716 where: short stacking energy: -37.144 Base-Backbone interact. energy: -0.085 local terms energy: -58.248409 where: bonds (distance) C4'-P energy: -13.871 bonds (distance) P-C4' energy: -16.850 flat angles C4'-P-C4' energy: -14.510 flat angles P-C4'-P energy: -6.250 tors. eta vs tors. theta energy: -6.767 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: 7 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -91.080675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.080675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.080675 (E_RNA) where: Base-Base interactions energy: -33.540 where: short stacking energy: -31.275 Base-Backbone interact. energy: 2.753 local terms energy: -60.293968 where: bonds (distance) C4'-P energy: -15.589 bonds (distance) P-C4' energy: -14.653 flat angles C4'-P-C4' energy: -14.719 flat angles P-C4'-P energy: -9.299 tors. eta vs tors. theta energy: -6.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -87.872440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.872440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.872440 (E_RNA) where: Base-Base interactions energy: -37.531 where: short stacking energy: -30.605 Base-Backbone interact. energy: -0.631 local terms energy: -49.710038 where: bonds (distance) C4'-P energy: -12.473 bonds (distance) P-C4' energy: -12.210 flat angles C4'-P-C4' energy: -11.849 flat angles P-C4'-P energy: -6.514 tors. eta vs tors. theta energy: -6.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -89.051449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.051449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.051449 (E_RNA) where: Base-Base interactions energy: -33.100 where: short stacking energy: -14.294 Base-Backbone interact. energy: -0.150 local terms energy: -55.801263 where: bonds (distance) C4'-P energy: -13.609 bonds (distance) P-C4' energy: -14.849 flat angles C4'-P-C4' energy: -12.480 flat angles P-C4'-P energy: -11.414 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: 9 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -75.031643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.031643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.031643 (E_RNA) where: Base-Base interactions energy: -20.851 where: short stacking energy: -20.851 Base-Backbone interact. energy: -0.066 local terms energy: -54.114777 where: bonds (distance) C4'-P energy: -14.230 bonds (distance) P-C4' energy: -14.604 flat angles C4'-P-C4' energy: -10.905 flat angles P-C4'-P energy: -13.031 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: 290 Temperature: 0.900000 Total energy: -208.559244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.559244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.559244 (E_RNA) where: Base-Base interactions energy: -126.390 where: short stacking energy: -64.408 Base-Backbone interact. energy: -0.254 local terms energy: -81.915039 where: bonds (distance) C4'-P energy: -14.716 bonds (distance) P-C4' energy: -16.818 flat angles C4'-P-C4' energy: -17.540 flat angles P-C4'-P energy: -11.486 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: 2, replica: 8 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -190.634661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.634661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.634661 (E_RNA) where: Base-Base interactions energy: -117.416 where: short stacking energy: -69.392 Base-Backbone interact. energy: -0.447 local terms energy: -72.771092 where: bonds (distance) C4'-P energy: -14.707 bonds (distance) P-C4' energy: -13.749 flat angles C4'-P-C4' energy: -11.670 flat angles P-C4'-P energy: -14.977 tors. eta vs tors. theta energy: -17.668 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: 10 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -143.340228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.340228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.340228 (E_RNA) where: Base-Base interactions energy: -72.498 where: short stacking energy: -52.456 Base-Backbone interact. energy: -0.266 local terms energy: -70.575571 where: bonds (distance) C4'-P energy: -18.102 bonds (distance) P-C4' energy: -17.438 flat angles C4'-P-C4' energy: -13.477 flat angles P-C4'-P energy: -7.388 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: 4, replica: 5 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -118.056299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.056299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.056299 (E_RNA) where: Base-Base interactions energy: -55.742 where: short stacking energy: -47.408 Base-Backbone interact. energy: -0.026 local terms energy: -62.287642 where: bonds (distance) C4'-P energy: -13.954 bonds (distance) P-C4' energy: -16.593 flat angles C4'-P-C4' energy: -12.966 flat angles P-C4'-P energy: -11.629 tors. eta vs tors. theta energy: -7.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -99.210526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.210526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.210526 (E_RNA) where: Base-Base interactions energy: -42.360 where: short stacking energy: -42.360 Base-Backbone interact. energy: -0.012 local terms energy: -56.838315 where: bonds (distance) C4'-P energy: -13.461 bonds (distance) P-C4' energy: -10.762 flat angles C4'-P-C4' energy: -10.662 flat angles P-C4'-P energy: -12.380 tors. eta vs tors. theta energy: -9.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -103.393833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.393833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.393833 (E_RNA) where: Base-Base interactions energy: -43.924 where: short stacking energy: -39.654 Base-Backbone interact. energy: 2.146 local terms energy: -61.615304 where: bonds (distance) C4'-P energy: -13.544 bonds (distance) P-C4' energy: -16.678 flat angles C4'-P-C4' energy: -13.397 flat angles P-C4'-P energy: -8.175 tors. eta vs tors. theta energy: -9.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -92.467612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.467612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.467612 (E_RNA) where: Base-Base interactions energy: -46.792 where: short stacking energy: -38.577 Base-Backbone interact. energy: 0.306 local terms energy: -45.981333 where: bonds (distance) C4'-P energy: -16.271 bonds (distance) P-C4' energy: -15.368 flat angles C4'-P-C4' energy: -3.004 flat angles P-C4'-P energy: -10.259 tors. eta vs tors. theta energy: -1.080 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: 8, replica: 7 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -83.439064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.439064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.439064 (E_RNA) where: Base-Base interactions energy: -34.776 where: short stacking energy: -26.825 Base-Backbone interact. energy: -0.058 local terms energy: -48.604506 where: bonds (distance) C4'-P energy: -8.914 bonds (distance) P-C4' energy: -15.029 flat angles C4'-P-C4' energy: -12.867 flat angles P-C4'-P energy: -9.571 tors. eta vs tors. theta energy: -2.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -73.638392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.638392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.638392 (E_RNA) where: Base-Base interactions energy: -23.834 where: short stacking energy: -23.050 Base-Backbone interact. energy: -0.089 local terms energy: -49.716057 where: bonds (distance) C4'-P energy: -10.331 bonds (distance) P-C4' energy: -15.837 flat angles C4'-P-C4' energy: -13.531 flat angles P-C4'-P energy: -7.778 tors. eta vs tors. theta energy: -2.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -85.823677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.823677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.823677 (E_RNA) where: Base-Base interactions energy: -37.358 where: short stacking energy: -31.713 Base-Backbone interact. energy: -0.702 local terms energy: -47.763680 where: bonds (distance) C4'-P energy: -15.001 bonds (distance) P-C4' energy: -8.675 flat angles C4'-P-C4' energy: -13.825 flat angles P-C4'-P energy: -6.911 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: 2 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -210.144785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.144785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.144785 (E_RNA) where: Base-Base interactions energy: -133.497 where: short stacking energy: -71.158 Base-Backbone interact. energy: -0.056 local terms energy: -76.591530 where: bonds (distance) C4'-P energy: -13.737 bonds (distance) P-C4' energy: -14.104 flat angles C4'-P-C4' energy: -16.177 flat angles P-C4'-P energy: -11.539 tors. eta vs tors. theta energy: -21.035 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: 291 Temperature: 0.950000 Total energy: -186.685611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.685611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.685611 (E_RNA) where: Base-Base interactions energy: -109.181 where: short stacking energy: -66.275 Base-Backbone interact. energy: -0.031 local terms energy: -77.473734 where: bonds (distance) C4'-P energy: -12.756 bonds (distance) P-C4' energy: -16.626 flat angles C4'-P-C4' energy: -17.092 flat angles P-C4'-P energy: -10.752 tors. eta vs tors. theta energy: -20.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -132.600993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.600993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.600993 (E_RNA) where: Base-Base interactions energy: -69.102 where: short stacking energy: -56.995 Base-Backbone interact. energy: -0.004 local terms energy: -63.494431 where: bonds (distance) C4'-P energy: -14.981 bonds (distance) P-C4' energy: -10.660 flat angles C4'-P-C4' energy: -16.861 flat angles P-C4'-P energy: -8.739 tors. eta vs tors. theta energy: -12.253 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: 1 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -100.459265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.459265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.459265 (E_RNA) where: Base-Base interactions energy: -47.188 where: short stacking energy: -35.732 Base-Backbone interact. energy: 1.098 local terms energy: -54.369387 where: bonds (distance) C4'-P energy: -12.743 bonds (distance) P-C4' energy: -16.431 flat angles C4'-P-C4' energy: -13.440 flat angles P-C4'-P energy: -5.855 tors. eta vs tors. theta energy: -5.901 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: 5 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -111.657018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.657018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.657018 (E_RNA) where: Base-Base interactions energy: -48.954 where: short stacking energy: -33.363 Base-Backbone interact. energy: -0.585 local terms energy: -62.118750 where: bonds (distance) C4'-P energy: -12.919 bonds (distance) P-C4' energy: -17.080 flat angles C4'-P-C4' energy: -14.884 flat angles P-C4'-P energy: -9.673 tors. eta vs tors. theta energy: -7.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -93.851603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.851603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.851603 (E_RNA) where: Base-Base interactions energy: -41.911 where: short stacking energy: -34.410 Base-Backbone interact. energy: -0.385 local terms energy: -51.556339 where: bonds (distance) C4'-P energy: -15.122 bonds (distance) P-C4' energy: -13.777 flat angles C4'-P-C4' energy: -11.447 flat angles P-C4'-P energy: -9.199 tors. eta vs tors. theta energy: -2.012 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: 7, replica: 4 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -95.602837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.602837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.602837 (E_RNA) where: Base-Base interactions energy: -39.858 where: short stacking energy: -38.251 Base-Backbone interact. energy: -0.021 local terms energy: -55.723724 where: bonds (distance) C4'-P energy: -14.401 bonds (distance) P-C4' energy: -15.241 flat angles C4'-P-C4' energy: -14.251 flat angles P-C4'-P energy: -4.994 tors. eta vs tors. theta energy: -6.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -98.529590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.529590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.529590 (E_RNA) where: Base-Base interactions energy: -45.944 where: short stacking energy: -31.273 Base-Backbone interact. energy: -0.249 local terms energy: -52.337249 where: bonds (distance) C4'-P energy: -16.300 bonds (distance) P-C4' energy: -14.148 flat angles C4'-P-C4' energy: -14.189 flat angles P-C4'-P energy: -4.334 tors. eta vs tors. theta energy: -3.366 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: 9, replica: 7 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -79.998212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.998212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.998212 (E_RNA) where: Base-Base interactions energy: -32.193 where: short stacking energy: -31.810 Base-Backbone interact. energy: -0.225 local terms energy: -47.580486 where: bonds (distance) C4'-P energy: -9.795 bonds (distance) P-C4' energy: -13.360 flat angles C4'-P-C4' energy: -13.767 flat angles P-C4'-P energy: -7.775 tors. eta vs tors. theta energy: -2.884 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: 10, replica: 9 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -79.186691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.186691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.186691 (E_RNA) where: Base-Base interactions energy: -28.418 where: short stacking energy: -25.664 Base-Backbone interact. energy: -0.117 local terms energy: -50.652233 where: bonds (distance) C4'-P energy: -13.700 bonds (distance) P-C4' energy: -12.150 flat angles C4'-P-C4' energy: -10.340 flat angles P-C4'-P energy: -8.063 tors. eta vs tors. theta energy: -6.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -200.838518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.838518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.838518 (E_RNA) where: Base-Base interactions energy: -127.988 where: short stacking energy: -67.663 Base-Backbone interact. energy: -0.007 local terms energy: -72.843212 where: bonds (distance) C4'-P energy: -15.427 bonds (distance) P-C4' energy: -9.341 flat angles C4'-P-C4' energy: -16.812 flat angles P-C4'-P energy: -9.902 tors. eta vs tors. theta energy: -21.360 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: 8 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -185.122685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.122685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.122685 (E_RNA) where: Base-Base interactions energy: -112.216 where: short stacking energy: -63.118 Base-Backbone interact. energy: -0.049 local terms energy: -72.857518 where: bonds (distance) C4'-P energy: -14.830 bonds (distance) P-C4' energy: -14.370 flat angles C4'-P-C4' energy: -12.580 flat angles P-C4'-P energy: -11.234 tors. eta vs tors. theta energy: -19.844 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: 1 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -115.272199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.272199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.272199 (E_RNA) where: Base-Base interactions energy: -50.704 where: short stacking energy: -49.275 Base-Backbone interact. energy: -0.011 local terms energy: -64.557092 where: bonds (distance) C4'-P energy: -16.206 bonds (distance) P-C4' energy: -16.430 flat angles C4'-P-C4' energy: -14.667 flat angles P-C4'-P energy: -8.751 tors. eta vs tors. theta energy: -8.502 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: 10 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -114.877737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.877737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.877737 (E_RNA) where: Base-Base interactions energy: -58.146 where: short stacking energy: -45.844 Base-Backbone interact. energy: -0.020 local terms energy: -56.711730 where: bonds (distance) C4'-P energy: -14.335 bonds (distance) P-C4' energy: -14.326 flat angles C4'-P-C4' energy: -16.267 flat angles P-C4'-P energy: -3.913 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: 5, replica: 6 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -88.199985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.199985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.199985 (E_RNA) where: Base-Base interactions energy: -32.015 where: short stacking energy: -32.015 Base-Backbone interact. energy: -0.265 local terms energy: -55.920646 where: bonds (distance) C4'-P energy: -17.221 bonds (distance) P-C4' energy: -16.023 flat angles C4'-P-C4' energy: -11.508 flat angles P-C4'-P energy: -8.058 tors. eta vs tors. theta energy: -3.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -84.140185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.140185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.140185 (E_RNA) where: Base-Base interactions energy: -30.610 where: short stacking energy: -25.755 Base-Backbone interact. energy: 0.108 local terms energy: -53.638322 where: bonds (distance) C4'-P energy: -14.673 bonds (distance) P-C4' energy: -16.029 flat angles C4'-P-C4' energy: -13.298 flat angles P-C4'-P energy: -8.987 tors. eta vs tors. theta energy: -0.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -88.087030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.087030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.087030 (E_RNA) where: Base-Base interactions energy: -39.147 where: short stacking energy: -38.452 Base-Backbone interact. energy: -0.281 local terms energy: -48.658878 where: bonds (distance) C4'-P energy: -7.906 bonds (distance) P-C4' energy: -11.430 flat angles C4'-P-C4' energy: -13.193 flat angles P-C4'-P energy: -3.988 tors. eta vs tors. theta energy: -12.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -86.385913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.385913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.385913 (E_RNA) where: Base-Base interactions energy: -36.754 where: short stacking energy: -36.754 Base-Backbone interact. energy: 0.007 local terms energy: -49.638565 where: bonds (distance) C4'-P energy: -9.185 bonds (distance) P-C4' energy: -15.534 flat angles C4'-P-C4' energy: -9.343 flat angles P-C4'-P energy: -8.693 tors. eta vs tors. theta energy: -6.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -74.628609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.628609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.628609 (E_RNA) where: Base-Base interactions energy: -33.913 where: short stacking energy: -28.345 Base-Backbone interact. energy: -0.387 local terms energy: -40.329067 where: bonds (distance) C4'-P energy: -13.636 bonds (distance) P-C4' energy: -11.954 flat angles C4'-P-C4' energy: -7.274 flat angles P-C4'-P energy: -8.695 tors. eta vs tors. theta energy: 1.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -77.690225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.690225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.690225 (E_RNA) where: Base-Base interactions energy: -26.045 where: short stacking energy: -22.305 Base-Backbone interact. energy: -0.091 local terms energy: -51.553653 where: bonds (distance) C4'-P energy: -12.897 bonds (distance) P-C4' energy: -18.697 flat angles C4'-P-C4' energy: -11.877 flat angles P-C4'-P energy: -5.819 tors. eta vs tors. theta energy: -2.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -208.468694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.468694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.468694 (E_RNA) where: Base-Base interactions energy: -130.109 where: short stacking energy: -76.435 Base-Backbone interact. energy: -0.167 local terms energy: -78.192618 where: bonds (distance) C4'-P energy: -14.437 bonds (distance) P-C4' energy: -17.029 flat angles C4'-P-C4' energy: -16.397 flat angles P-C4'-P energy: -9.648 tors. eta vs tors. theta energy: -20.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -184.511626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.511626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.511626 (E_RNA) where: Base-Base interactions energy: -110.189 where: short stacking energy: -66.090 Base-Backbone interact. energy: -0.006 local terms energy: -74.316666 where: bonds (distance) C4'-P energy: -13.303 bonds (distance) P-C4' energy: -14.761 flat angles C4'-P-C4' energy: -15.710 flat angles P-C4'-P energy: -11.755 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: 3, replica: 1 ===================================== Write number: 293 Temperature: 1.000000 Total energy: -118.424197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.424197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.424197 (E_RNA) where: Base-Base interactions energy: -58.273 where: short stacking energy: -54.282 Base-Backbone interact. energy: -0.100 local terms energy: -60.050582 where: bonds (distance) C4'-P energy: -12.702 bonds (distance) P-C4' energy: -14.546 flat angles C4'-P-C4' energy: -12.208 flat angles P-C4'-P energy: -7.360 tors. eta vs tors. theta energy: -13.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 293 Temperature: 1.050000 Total energy: -105.278521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.278521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.278521 (E_RNA) where: Base-Base interactions energy: -43.830 where: short stacking energy: -42.285 Base-Backbone interact. energy: -0.028 local terms energy: -61.420581 where: bonds (distance) C4'-P energy: -14.957 bonds (distance) P-C4' energy: -16.952 flat angles C4'-P-C4' energy: -13.987 flat angles P-C4'-P energy: -7.456 tors. eta vs tors. theta energy: -8.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -111.533860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.533860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.533860 (E_RNA) where: Base-Base interactions energy: -52.855 where: short stacking energy: -42.344 Base-Backbone interact. energy: -0.248 local terms energy: -58.430531 where: bonds (distance) C4'-P energy: -13.412 bonds (distance) P-C4' energy: -11.121 flat angles C4'-P-C4' energy: -14.862 flat angles P-C4'-P energy: -8.388 tors. eta vs tors. theta energy: -10.649 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: 6, replica: 3 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -88.431561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.431561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.431561 (E_RNA) where: Base-Base interactions energy: -36.461 where: short stacking energy: -28.961 Base-Backbone interact. energy: -0.226 local terms energy: -51.744084 where: bonds (distance) C4'-P energy: -11.363 bonds (distance) P-C4' energy: -15.709 flat angles C4'-P-C4' energy: -14.280 flat angles P-C4'-P energy: -8.990 tors. eta vs tors. theta energy: -1.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -93.960036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.960036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.960036 (E_RNA) where: Base-Base interactions energy: -39.507 where: short stacking energy: -30.750 Base-Backbone interact. energy: -0.054 local terms energy: -54.399339 where: bonds (distance) C4'-P energy: -14.186 bonds (distance) P-C4' energy: -14.819 flat angles C4'-P-C4' energy: -12.903 flat angles P-C4'-P energy: -8.497 tors. eta vs tors. theta energy: -3.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -115.595662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.595662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.595662 (E_RNA) where: Base-Base interactions energy: -60.576 where: short stacking energy: -34.778 Base-Backbone interact. energy: -0.058 local terms energy: -54.961116 where: bonds (distance) C4'-P energy: -13.280 bonds (distance) P-C4' energy: -13.991 flat angles C4'-P-C4' energy: -11.905 flat angles P-C4'-P energy: -9.683 tors. eta vs tors. theta energy: -6.102 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: 4 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -71.726911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.726911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.726911 (E_RNA) where: Base-Base interactions energy: -27.218 where: short stacking energy: -20.922 Base-Backbone interact. energy: -0.242 local terms energy: -44.267832 where: bonds (distance) C4'-P energy: -11.590 bonds (distance) P-C4' energy: -13.229 flat angles C4'-P-C4' energy: -11.057 flat angles P-C4'-P energy: -7.471 tors. eta vs tors. theta energy: -0.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -83.772768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.772768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.772768 (E_RNA) where: Base-Base interactions energy: -32.187 where: short stacking energy: -26.562 Base-Backbone interact. energy: -0.257 local terms energy: -51.328390 where: bonds (distance) C4'-P energy: -13.307 bonds (distance) P-C4' energy: -16.544 flat angles C4'-P-C4' energy: -11.712 flat angles P-C4'-P energy: -9.102 tors. eta vs tors. theta energy: -0.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -199.074203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.074203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.074203 (E_RNA) where: Base-Base interactions energy: -122.635 where: short stacking energy: -71.680 Base-Backbone interact. energy: -0.007 local terms energy: -76.431714 where: bonds (distance) C4'-P energy: -13.990 bonds (distance) P-C4' energy: -17.104 flat angles C4'-P-C4' energy: -16.409 flat angles P-C4'-P energy: -8.281 tors. eta vs tors. theta energy: -20.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -184.772455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.772455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.772455 (E_RNA) where: Base-Base interactions energy: -113.455 where: short stacking energy: -68.933 Base-Backbone interact. energy: -0.005 local terms energy: -71.312680 where: bonds (distance) C4'-P energy: -13.243 bonds (distance) P-C4' energy: -18.200 flat angles C4'-P-C4' energy: -14.813 flat angles P-C4'-P energy: -9.695 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: 6 ===================================== Write number: 294 Temperature: 1.000000 Total energy: -115.306705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.306705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.306705 (E_RNA) where: Base-Base interactions energy: -52.164 where: short stacking energy: -52.164 Base-Backbone interact. energy: -0.047 local terms energy: -63.096304 where: bonds (distance) C4'-P energy: -15.309 bonds (distance) P-C4' energy: -15.135 flat angles C4'-P-C4' energy: -13.737 flat angles P-C4'-P energy: -8.745 tors. eta vs tors. theta energy: -10.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -115.759593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.759593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.759593 (E_RNA) where: Base-Base interactions energy: -54.127 where: short stacking energy: -52.054 Base-Backbone interact. energy: -0.848 local terms energy: -60.784705 where: bonds (distance) C4'-P energy: -13.445 bonds (distance) P-C4' energy: -16.129 flat angles C4'-P-C4' energy: -11.253 flat angles P-C4'-P energy: -6.929 tors. eta vs tors. theta energy: -13.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -164.061949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.061949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.061949 (E_RNA) where: Base-Base interactions energy: -100.479 where: short stacking energy: -46.570 Base-Backbone interact. energy: -0.102 local terms energy: -63.481333 where: bonds (distance) C4'-P energy: -15.184 bonds (distance) P-C4' energy: -10.642 flat angles C4'-P-C4' energy: -14.425 flat angles P-C4'-P energy: -12.184 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: 6, replica: 3 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -83.855338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.855338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.855338 (E_RNA) where: Base-Base interactions energy: -27.499 where: short stacking energy: -27.899 Base-Backbone interact. energy: 0.959 local terms energy: -57.315497 where: bonds (distance) C4'-P energy: -12.550 bonds (distance) P-C4' energy: -17.224 flat angles C4'-P-C4' energy: -14.196 flat angles P-C4'-P energy: -8.108 tors. eta vs tors. theta energy: -5.238 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: 9 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -100.732652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.732652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.732652 (E_RNA) where: Base-Base interactions energy: -39.701 where: short stacking energy: -29.480 Base-Backbone interact. energy: 0.071 local terms energy: -61.103030 where: bonds (distance) C4'-P energy: -16.483 bonds (distance) P-C4' energy: -16.985 flat angles C4'-P-C4' energy: -13.729 flat angles P-C4'-P energy: -11.237 tors. eta vs tors. theta energy: -2.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -85.735703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.735703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.735703 (E_RNA) where: Base-Base interactions energy: -35.817 where: short stacking energy: -26.974 Base-Backbone interact. energy: -0.248 local terms energy: -49.670436 where: bonds (distance) C4'-P energy: -14.008 bonds (distance) P-C4' energy: -14.575 flat angles C4'-P-C4' energy: -10.665 flat angles P-C4'-P energy: -5.734 tors. eta vs tors. theta energy: -4.689 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: 9, replica: 4 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -74.698930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.698930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.698930 (E_RNA) where: Base-Base interactions energy: -30.739 where: short stacking energy: -26.824 Base-Backbone interact. energy: -0.352 local terms energy: -43.608032 where: bonds (distance) C4'-P energy: -5.629 bonds (distance) P-C4' energy: -11.050 flat angles C4'-P-C4' energy: -11.538 flat angles P-C4'-P energy: -11.237 tors. eta vs tors. theta energy: -4.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -88.481363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.481363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.481363 (E_RNA) where: Base-Base interactions energy: -35.477 where: short stacking energy: -23.023 Base-Backbone interact. energy: -0.095 local terms energy: -52.910035 where: bonds (distance) C4'-P energy: -11.346 bonds (distance) P-C4' energy: -16.653 flat angles C4'-P-C4' energy: -13.572 flat angles P-C4'-P energy: -9.242 tors. eta vs tors. theta energy: -2.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -199.712991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.712991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.712991 (E_RNA) where: Base-Base interactions energy: -117.199 where: short stacking energy: -67.522 Base-Backbone interact. energy: -0.000 local terms energy: -82.513767 where: bonds (distance) C4'-P energy: -12.256 bonds (distance) P-C4' energy: -18.211 flat angles C4'-P-C4' energy: -16.241 flat angles P-C4'-P energy: -14.050 tors. eta vs tors. theta energy: -21.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -192.421580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.421580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.421580 (E_RNA) where: Base-Base interactions energy: -115.170 where: short stacking energy: -64.994 Base-Backbone interact. energy: -0.001 local terms energy: -77.250605 where: bonds (distance) C4'-P energy: -15.642 bonds (distance) P-C4' energy: -14.556 flat angles C4'-P-C4' energy: -16.488 flat angles P-C4'-P energy: -11.335 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: 3, replica: 6 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -115.939336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.939336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.939336 (E_RNA) where: Base-Base interactions energy: -60.686 where: short stacking energy: -41.992 Base-Backbone interact. energy: -0.986 local terms energy: -54.267636 where: bonds (distance) C4'-P energy: -6.932 bonds (distance) P-C4' energy: -15.998 flat angles C4'-P-C4' energy: -13.945 flat angles P-C4'-P energy: -10.018 tors. eta vs tors. theta energy: -7.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -104.140833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.140833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.140833 (E_RNA) where: Base-Base interactions energy: -47.364 where: short stacking energy: -41.179 Base-Backbone interact. energy: -0.275 local terms energy: -56.502442 where: bonds (distance) C4'-P energy: -12.531 bonds (distance) P-C4' energy: -16.633 flat angles C4'-P-C4' energy: -9.509 flat angles P-C4'-P energy: -9.230 tors. eta vs tors. theta energy: -8.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -108.297593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.297593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.297593 (E_RNA) where: Base-Base interactions energy: -52.960 where: short stacking energy: -33.494 Base-Backbone interact. energy: -0.114 local terms energy: -55.223539 where: bonds (distance) C4'-P energy: -14.711 bonds (distance) P-C4' energy: -15.501 flat angles C4'-P-C4' energy: -14.881 flat angles P-C4'-P energy: -7.430 tors. eta vs tors. theta energy: -2.701 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: 6, replica: 9 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -98.462700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.462700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.462700 (E_RNA) where: Base-Base interactions energy: -42.371 where: short stacking energy: -41.505 Base-Backbone interact. energy: 0.739 local terms energy: -56.830646 where: bonds (distance) C4'-P energy: -9.993 bonds (distance) P-C4' energy: -12.114 flat angles C4'-P-C4' energy: -14.912 flat angles P-C4'-P energy: -10.908 tors. eta vs tors. theta energy: -8.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -109.058810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.058810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.058810 (E_RNA) where: Base-Base interactions energy: -62.624 where: short stacking energy: -25.882 Base-Backbone interact. energy: -0.540 local terms energy: -45.894634 where: bonds (distance) C4'-P energy: -9.832 bonds (distance) P-C4' energy: -15.755 flat angles C4'-P-C4' energy: -12.740 flat angles P-C4'-P energy: -11.160 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: 8, replica: 4 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -88.378039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.378039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.378039 (E_RNA) where: Base-Base interactions energy: -36.903 where: short stacking energy: -36.903 Base-Backbone interact. energy: -0.028 local terms energy: -51.447208 where: bonds (distance) C4'-P energy: -9.624 bonds (distance) P-C4' energy: -14.134 flat angles C4'-P-C4' energy: -15.519 flat angles P-C4'-P energy: -3.887 tors. eta vs tors. theta energy: -8.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -84.326140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.326140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.326140 (E_RNA) where: Base-Base interactions energy: -30.676 where: short stacking energy: -30.676 Base-Backbone interact. energy: -0.028 local terms energy: -53.622939 where: bonds (distance) C4'-P energy: -13.083 bonds (distance) P-C4' energy: -13.148 flat angles C4'-P-C4' energy: -8.877 flat angles P-C4'-P energy: -9.882 tors. eta vs tors. theta energy: -8.633 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: 295 Temperature: 1.350000 Total energy: -92.817878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.817878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.817878 (E_RNA) where: Base-Base interactions energy: -35.023 where: short stacking energy: -34.631 Base-Backbone interact. energy: -0.086 local terms energy: -57.708672 where: bonds (distance) C4'-P energy: -15.440 bonds (distance) P-C4' energy: -18.233 flat angles C4'-P-C4' energy: -10.044 flat angles P-C4'-P energy: -9.804 tors. eta vs tors. theta energy: -4.187 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: 1, replica: 8 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -190.415553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.415553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.415553 (E_RNA) where: Base-Base interactions energy: -116.107 where: short stacking energy: -68.458 Base-Backbone interact. energy: -0.012 local terms energy: -74.296731 where: bonds (distance) C4'-P energy: -12.206 bonds (distance) P-C4' energy: -17.921 flat angles C4'-P-C4' energy: -14.426 flat angles P-C4'-P energy: -13.476 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: 2, replica: 2 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -195.943695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.943695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.943695 (E_RNA) where: Base-Base interactions energy: -123.607 where: short stacking energy: -69.037 Base-Backbone interact. energy: -0.015 local terms energy: -72.321705 where: bonds (distance) C4'-P energy: -15.365 bonds (distance) P-C4' energy: -14.024 flat angles C4'-P-C4' energy: -15.704 flat angles P-C4'-P energy: -13.094 tors. eta vs tors. theta energy: -14.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -113.123985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.123985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.123985 (E_RNA) where: Base-Base interactions energy: -45.476 where: short stacking energy: -44.780 Base-Backbone interact. energy: -0.130 local terms energy: -67.517670 where: bonds (distance) C4'-P energy: -15.162 bonds (distance) P-C4' energy: -15.081 flat angles C4'-P-C4' energy: -17.412 flat angles P-C4'-P energy: -10.187 tors. eta vs tors. theta energy: -9.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -144.072648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.072648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.072648 (E_RNA) where: Base-Base interactions energy: -73.639 where: short stacking energy: -52.840 Base-Backbone interact. energy: -0.435 local terms energy: -69.999384 where: bonds (distance) C4'-P energy: -15.445 bonds (distance) P-C4' energy: -13.071 flat angles C4'-P-C4' energy: -17.708 flat angles P-C4'-P energy: -12.439 tors. eta vs tors. theta energy: -11.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -100.606740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.606740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.606740 (E_RNA) where: Base-Base interactions energy: -44.464 where: short stacking energy: -36.653 Base-Backbone interact. energy: -0.009 local terms energy: -56.134499 where: bonds (distance) C4'-P energy: -15.702 bonds (distance) P-C4' energy: -11.867 flat angles C4'-P-C4' energy: -12.747 flat angles P-C4'-P energy: -8.039 tors. eta vs tors. theta energy: -7.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -104.888961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.888961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.888961 (E_RNA) where: Base-Base interactions energy: -42.332 where: short stacking energy: -34.536 Base-Backbone interact. energy: -0.064 local terms energy: -62.492945 where: bonds (distance) C4'-P energy: -14.923 bonds (distance) P-C4' energy: -17.752 flat angles C4'-P-C4' energy: -12.691 flat angles P-C4'-P energy: -9.701 tors. eta vs tors. theta energy: -7.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -82.088904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.088904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.088904 (E_RNA) where: Base-Base interactions energy: -38.816 where: short stacking energy: -27.946 Base-Backbone interact. energy: -0.234 local terms energy: -43.038132 where: bonds (distance) C4'-P energy: -10.980 bonds (distance) P-C4' energy: -13.384 flat angles C4'-P-C4' energy: -11.565 flat angles P-C4'-P energy: -10.269 tors. eta vs tors. theta energy: 3.160 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: 296 Temperature: 1.250000 Total energy: -93.429567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.429567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.429567 (E_RNA) where: Base-Base interactions energy: -32.498 where: short stacking energy: -32.498 Base-Backbone interact. energy: 0.015 local terms energy: -60.946464 where: bonds (distance) C4'-P energy: -13.279 bonds (distance) P-C4' energy: -15.090 flat angles C4'-P-C4' energy: -13.139 flat angles P-C4'-P energy: -7.699 tors. eta vs tors. theta energy: -11.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -79.015859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.015859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.015859 (E_RNA) where: Base-Base interactions energy: -27.916 where: short stacking energy: -25.807 Base-Backbone interact. energy: -0.438 local terms energy: -50.662658 where: bonds (distance) C4'-P energy: -12.434 bonds (distance) P-C4' energy: -14.368 flat angles C4'-P-C4' energy: -12.674 flat angles P-C4'-P energy: -5.932 tors. eta vs tors. theta energy: -5.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -78.266401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.266401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.266401 (E_RNA) where: Base-Base interactions energy: -25.959 where: short stacking energy: -23.593 Base-Backbone interact. energy: -0.137 local terms energy: -52.170216 where: bonds (distance) C4'-P energy: -15.465 bonds (distance) P-C4' energy: -5.362 flat angles C4'-P-C4' energy: -12.267 flat angles P-C4'-P energy: -9.421 tors. eta vs tors. theta energy: -9.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -185.617752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.617752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.617752 (E_RNA) where: Base-Base interactions energy: -109.507 where: short stacking energy: -58.333 Base-Backbone interact. energy: -0.006 local terms energy: -76.104644 where: bonds (distance) C4'-P energy: -14.442 bonds (distance) P-C4' energy: -15.949 flat angles C4'-P-C4' energy: -13.181 flat angles P-C4'-P energy: -14.575 tors. eta vs tors. theta energy: -17.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -193.929242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.929242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.929242 (E_RNA) where: Base-Base interactions energy: -118.585 where: short stacking energy: -65.739 Base-Backbone interact. energy: -0.005 local terms energy: -75.338927 where: bonds (distance) C4'-P energy: -16.609 bonds (distance) P-C4' energy: -15.019 flat angles C4'-P-C4' energy: -18.554 flat angles P-C4'-P energy: -7.372 tors. eta vs tors. theta energy: -17.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 297 Temperature: 1.000000 Total energy: -115.811396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.811396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.811396 (E_RNA) where: Base-Base interactions energy: -57.464 where: short stacking energy: -37.309 Base-Backbone interact. energy: -0.333 local terms energy: -58.014109 where: bonds (distance) C4'-P energy: -15.055 bonds (distance) P-C4' energy: -12.290 flat angles C4'-P-C4' energy: -13.370 flat angles P-C4'-P energy: -10.896 tors. eta vs tors. theta energy: -6.404 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: 4, replica: 1 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -148.969229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.969229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.969229 (E_RNA) where: Base-Base interactions energy: -89.769 where: short stacking energy: -47.001 Base-Backbone interact. energy: -0.053 local terms energy: -59.146743 where: bonds (distance) C4'-P energy: -14.576 bonds (distance) P-C4' energy: -14.258 flat angles C4'-P-C4' energy: -11.064 flat angles P-C4'-P energy: -4.932 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: 5, replica: 9 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -113.113615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.113615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.113615 (E_RNA) where: Base-Base interactions energy: -54.181 where: short stacking energy: -43.286 Base-Backbone interact. energy: -0.103 local terms energy: -58.830115 where: bonds (distance) C4'-P energy: -14.129 bonds (distance) P-C4' energy: -13.690 flat angles C4'-P-C4' energy: -13.267 flat angles P-C4'-P energy: -9.328 tors. eta vs tors. theta energy: -8.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -89.437154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.437154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.437154 (E_RNA) where: Base-Base interactions energy: -28.050 where: short stacking energy: -28.050 Base-Backbone interact. energy: -0.032 local terms energy: -61.355693 where: bonds (distance) C4'-P energy: -13.308 bonds (distance) P-C4' energy: -16.378 flat angles C4'-P-C4' energy: -15.863 flat angles P-C4'-P energy: -13.654 tors. eta vs tors. theta energy: -2.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -100.414620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.414620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.414620 (E_RNA) where: Base-Base interactions energy: -54.181 where: short stacking energy: -17.370 Base-Backbone interact. energy: -0.624 local terms energy: -45.609150 where: bonds (distance) C4'-P energy: -12.335 bonds (distance) P-C4' energy: -13.422 flat angles C4'-P-C4' energy: -11.221 flat angles P-C4'-P energy: -5.295 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: 8, replica: 7 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -87.802897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.802897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.802897 (E_RNA) where: Base-Base interactions energy: -30.463 where: short stacking energy: -29.380 Base-Backbone interact. energy: -0.475 local terms energy: -56.865238 where: bonds (distance) C4'-P energy: -10.008 bonds (distance) P-C4' energy: -15.967 flat angles C4'-P-C4' energy: -12.072 flat angles P-C4'-P energy: -12.559 tors. eta vs tors. theta energy: -6.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -91.170814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.170814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.170814 (E_RNA) where: Base-Base interactions energy: -35.591 where: short stacking energy: -24.178 Base-Backbone interact. energy: -0.070 local terms energy: -55.509389 where: bonds (distance) C4'-P energy: -11.914 bonds (distance) P-C4' energy: -16.237 flat angles C4'-P-C4' energy: -14.118 flat angles P-C4'-P energy: -8.616 tors. eta vs tors. theta energy: -4.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -74.747997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.747997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.747997 (E_RNA) where: Base-Base interactions energy: -21.566 where: short stacking energy: -21.551 Base-Backbone interact. energy: -0.050 local terms energy: -53.132003 where: bonds (distance) C4'-P energy: -12.677 bonds (distance) P-C4' energy: -14.164 flat angles C4'-P-C4' energy: -12.832 flat angles P-C4'-P energy: -11.241 tors. eta vs tors. theta energy: -2.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -192.582268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.582268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.582268 (E_RNA) where: Base-Base interactions energy: -117.091 where: short stacking energy: -66.170 Base-Backbone interact. energy: -0.013 local terms energy: -75.478397 where: bonds (distance) C4'-P energy: -15.568 bonds (distance) P-C4' energy: -15.173 flat angles C4'-P-C4' energy: -17.337 flat angles P-C4'-P energy: -11.032 tors. eta vs tors. theta energy: -16.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -182.624911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.624911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.624911 (E_RNA) where: Base-Base interactions energy: -114.079 where: short stacking energy: -68.942 Base-Backbone interact. energy: -0.010 local terms energy: -68.535611 where: bonds (distance) C4'-P energy: -15.555 bonds (distance) P-C4' energy: -10.217 flat angles C4'-P-C4' energy: -15.086 flat angles P-C4'-P energy: -8.129 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: 3, replica: 1 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -169.554550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.554550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.554550 (E_RNA) where: Base-Base interactions energy: -100.370 where: short stacking energy: -55.729 Base-Backbone interact. energy: -0.033 local terms energy: -69.152283 where: bonds (distance) C4'-P energy: -13.697 bonds (distance) P-C4' energy: -14.829 flat angles C4'-P-C4' energy: -14.339 flat angles P-C4'-P energy: -11.302 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: 4, replica: 6 ===================================== Write number: 298 Temperature: 1.050000 Total energy: -107.815879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.815879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.815879 (E_RNA) where: Base-Base interactions energy: -47.102 where: short stacking energy: -42.832 Base-Backbone interact. energy: -0.160 local terms energy: -60.554353 where: bonds (distance) C4'-P energy: -15.982 bonds (distance) P-C4' energy: -14.501 flat angles C4'-P-C4' energy: -11.140 flat angles P-C4'-P energy: -11.103 tors. eta vs tors. theta energy: -7.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -103.618158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.618158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.618158 (E_RNA) where: Base-Base interactions energy: -45.388 where: short stacking energy: -45.388 Base-Backbone interact. energy: -0.041 local terms energy: -58.189207 where: bonds (distance) C4'-P energy: -9.936 bonds (distance) P-C4' energy: -17.724 flat angles C4'-P-C4' energy: -11.907 flat angles P-C4'-P energy: -10.880 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: 6, replica: 9 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -107.791642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.791642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.791642 (E_RNA) where: Base-Base interactions energy: -44.054 where: short stacking energy: -44.054 Base-Backbone interact. energy: -0.030 local terms energy: -63.707277 where: bonds (distance) C4'-P energy: -8.766 bonds (distance) P-C4' energy: -17.450 flat angles C4'-P-C4' energy: -16.033 flat angles P-C4'-P energy: -8.191 tors. eta vs tors. theta energy: -13.267 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: 7, replica: 10 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -87.409750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.409750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.409750 (E_RNA) where: Base-Base interactions energy: -36.687 where: short stacking energy: -36.687 Base-Backbone interact. energy: -0.038 local terms energy: -50.684896 where: bonds (distance) C4'-P energy: -13.482 bonds (distance) P-C4' energy: -14.790 flat angles C4'-P-C4' energy: -11.666 flat angles P-C4'-P energy: -7.513 tors. eta vs tors. theta energy: -3.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -86.613083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.613083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.613083 (E_RNA) where: Base-Base interactions energy: -37.395 where: short stacking energy: -37.395 Base-Backbone interact. energy: -0.088 local terms energy: -49.130481 where: bonds (distance) C4'-P energy: -12.400 bonds (distance) P-C4' energy: -12.008 flat angles C4'-P-C4' energy: -14.575 flat angles P-C4'-P energy: -7.470 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: 9, replica: 5 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -79.628067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.628067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.628067 (E_RNA) where: Base-Base interactions energy: -27.901 where: short stacking energy: -27.901 Base-Backbone interact. energy: -0.008 local terms energy: -51.719328 where: bonds (distance) C4'-P energy: -11.583 bonds (distance) P-C4' energy: -12.779 flat angles C4'-P-C4' energy: -12.450 flat angles P-C4'-P energy: -9.071 tors. eta vs tors. theta energy: -5.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -84.468594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.468594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.468594 (E_RNA) where: Base-Base interactions energy: -41.919 where: short stacking energy: -37.122 Base-Backbone interact. energy: -0.145 local terms energy: -42.405360 where: bonds (distance) C4'-P energy: -5.006 bonds (distance) P-C4' energy: -14.621 flat angles C4'-P-C4' energy: -14.770 flat angles P-C4'-P energy: -3.670 tors. eta vs tors. theta energy: -4.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -199.975200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.975200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.975200 (E_RNA) where: Base-Base interactions energy: -119.648 where: short stacking energy: -68.137 Base-Backbone interact. energy: -0.001 local terms energy: -80.326120 where: bonds (distance) C4'-P energy: -17.133 bonds (distance) P-C4' energy: -14.131 flat angles C4'-P-C4' energy: -15.264 flat angles P-C4'-P energy: -11.206 tors. eta vs tors. theta energy: -22.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -186.410985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.410985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.410985 (E_RNA) where: Base-Base interactions energy: -114.756 where: short stacking energy: -66.967 Base-Backbone interact. energy: -0.041 local terms energy: -71.613462 where: bonds (distance) C4'-P energy: -10.381 bonds (distance) P-C4' energy: -16.908 flat angles C4'-P-C4' energy: -14.984 flat angles P-C4'-P energy: -11.042 tors. eta vs tors. theta energy: -18.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -163.469594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.469594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.469594 (E_RNA) where: Base-Base interactions energy: -96.565 where: short stacking energy: -52.667 Base-Backbone interact. energy: -0.175 local terms energy: -66.729934 where: bonds (distance) C4'-P energy: -14.446 bonds (distance) P-C4' energy: -12.750 flat angles C4'-P-C4' energy: -17.643 flat angles P-C4'-P energy: -9.827 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: 4, replica: 3 ===================================== Write number: 299 Temperature: 1.050000 Total energy: -103.631373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.631373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.631373 (E_RNA) where: Base-Base interactions energy: -44.339 where: short stacking energy: -42.808 Base-Backbone interact. energy: -0.151 local terms energy: -59.141404 where: bonds (distance) C4'-P energy: -11.992 bonds (distance) P-C4' energy: -12.105 flat angles C4'-P-C4' energy: -16.068 flat angles P-C4'-P energy: -10.601 tors. eta vs tors. theta energy: -8.375 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: 5, replica: 6 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -111.551836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.551836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.551836 (E_RNA) where: Base-Base interactions energy: -46.398 where: short stacking energy: -46.041 Base-Backbone interact. energy: -0.088 local terms energy: -65.065821 where: bonds (distance) C4'-P energy: -14.550 bonds (distance) P-C4' energy: -16.790 flat angles C4'-P-C4' energy: -13.007 flat angles P-C4'-P energy: -8.319 tors. eta vs tors. theta energy: -12.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -95.492880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.492880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.492880 (E_RNA) where: Base-Base interactions energy: -41.614 where: short stacking energy: -34.773 Base-Backbone interact. energy: -0.042 local terms energy: -53.836065 where: bonds (distance) C4'-P energy: -14.529 bonds (distance) P-C4' energy: -11.351 flat angles C4'-P-C4' energy: -15.995 flat angles P-C4'-P energy: -7.082 tors. eta vs tors. theta energy: -4.879 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: 10 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -93.237944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.237944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.237944 (E_RNA) where: Base-Base interactions energy: -34.123 where: short stacking energy: -31.185 Base-Backbone interact. energy: -0.534 local terms energy: -58.580712 where: bonds (distance) C4'-P energy: -13.477 bonds (distance) P-C4' energy: -16.224 flat angles C4'-P-C4' energy: -14.235 flat angles P-C4'-P energy: -9.815 tors. eta vs tors. theta energy: -4.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -89.471555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.471555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.471555 (E_RNA) where: Base-Base interactions energy: -37.959 where: short stacking energy: -25.858 Base-Backbone interact. energy: -1.420 local terms energy: -50.093026 where: bonds (distance) C4'-P energy: -15.965 bonds (distance) P-C4' energy: -17.112 flat angles C4'-P-C4' energy: -12.857 flat angles P-C4'-P energy: -3.358 tors. eta vs tors. theta energy: -0.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -76.264826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.264826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.264826 (E_RNA) where: Base-Base interactions energy: -32.459 where: short stacking energy: -31.540 Base-Backbone interact. energy: -0.166 local terms energy: -43.639766 where: bonds (distance) C4'-P energy: -6.928 bonds (distance) P-C4' energy: -16.445 flat angles C4'-P-C4' energy: -7.620 flat angles P-C4'-P energy: -10.278 tors. eta vs tors. theta energy: -2.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -84.054584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.054584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.054584 (E_RNA) where: Base-Base interactions energy: -32.551 where: short stacking energy: -21.943 Base-Backbone interact. energy: 0.077 local terms energy: -51.580702 where: bonds (distance) C4'-P energy: -14.240 bonds (distance) P-C4' energy: -15.573 flat angles C4'-P-C4' energy: -13.628 flat angles P-C4'-P energy: -6.416 tors. eta vs tors. theta energy: -1.725 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: 1, replica: 2 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -200.284718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.284718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.284718 (E_RNA) where: Base-Base interactions energy: -121.538 where: short stacking energy: -68.008 Base-Backbone interact. energy: -0.058 local terms energy: -78.688956 where: bonds (distance) C4'-P energy: -13.693 bonds (distance) P-C4' energy: -17.464 flat angles C4'-P-C4' energy: -16.497 flat angles P-C4'-P energy: -11.269 tors. eta vs tors. theta energy: -19.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -180.949763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.949763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.949763 (E_RNA) where: Base-Base interactions energy: -107.147 where: short stacking energy: -52.806 Base-Backbone interact. energy: -0.260 local terms energy: -73.541950 where: bonds (distance) C4'-P energy: -17.879 bonds (distance) P-C4' energy: -14.399 flat angles C4'-P-C4' energy: -14.644 flat angles P-C4'-P energy: -12.052 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: 3, replica: 1 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -154.025639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.025639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.025639 (E_RNA) where: Base-Base interactions energy: -85.780 where: short stacking energy: -46.244 Base-Backbone interact. energy: -0.125 local terms energy: -68.120355 where: bonds (distance) C4'-P energy: -15.282 bonds (distance) P-C4' energy: -13.425 flat angles C4'-P-C4' energy: -15.208 flat angles P-C4'-P energy: -10.517 tors. eta vs tors. theta energy: -13.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -106.496467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.496467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.496467 (E_RNA) where: Base-Base interactions energy: -46.203 where: short stacking energy: -42.429 Base-Backbone interact. energy: -0.039 local terms energy: -60.253620 where: bonds (distance) C4'-P energy: -11.991 bonds (distance) P-C4' energy: -15.700 flat angles C4'-P-C4' energy: -13.330 flat angles P-C4'-P energy: -11.771 tors. eta vs tors. theta energy: -7.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -107.531117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.531117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.531117 (E_RNA) where: Base-Base interactions energy: -46.327 where: short stacking energy: -40.088 Base-Backbone interact. energy: -0.024 local terms energy: -61.179722 where: bonds (distance) C4'-P energy: -14.149 bonds (distance) P-C4' energy: -14.681 flat angles C4'-P-C4' energy: -14.943 flat angles P-C4'-P energy: -8.836 tors. eta vs tors. theta energy: -8.570 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: 300 Temperature: 1.150000 Total energy: -91.925529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.925529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.925529 (E_RNA) where: Base-Base interactions energy: -33.803 where: short stacking energy: -22.488 Base-Backbone interact. energy: -0.176 local terms energy: -57.946053 where: bonds (distance) C4'-P energy: -14.235 bonds (distance) P-C4' energy: -14.647 flat angles C4'-P-C4' energy: -15.680 flat angles P-C4'-P energy: -10.501 tors. eta vs tors. theta energy: -2.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -88.372792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.372792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.372792 (E_RNA) where: Base-Base interactions energy: -41.370 where: short stacking energy: -41.370 Base-Backbone interact. energy: -0.404 local terms energy: -46.598703 where: bonds (distance) C4'-P energy: -10.252 bonds (distance) P-C4' energy: -9.924 flat angles C4'-P-C4' energy: -14.515 flat angles P-C4'-P energy: -7.137 tors. eta vs tors. theta energy: -4.771 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: 10 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -91.927121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.927121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.927121 (E_RNA) where: Base-Base interactions energy: -39.508 where: short stacking energy: -32.947 Base-Backbone interact. energy: -0.126 local terms energy: -52.293041 where: bonds (distance) C4'-P energy: -13.946 bonds (distance) P-C4' energy: -13.632 flat angles C4'-P-C4' energy: -9.832 flat angles P-C4'-P energy: -7.283 tors. eta vs tors. theta energy: -7.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -89.440373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.440373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.440373 (E_RNA) where: Base-Base interactions energy: -34.359 where: short stacking energy: -23.132 Base-Backbone interact. energy: -0.084 local terms energy: -54.997324 where: bonds (distance) C4'-P energy: -11.656 bonds (distance) P-C4' energy: -16.311 flat angles C4'-P-C4' energy: -12.614 flat angles P-C4'-P energy: -11.990 tors. eta vs tors. theta energy: -2.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -79.397327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.397327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.397327 (E_RNA) where: Base-Base interactions energy: -36.077 where: short stacking energy: -33.572 Base-Backbone interact. energy: 0.142 local terms energy: -43.462626 where: bonds (distance) C4'-P energy: -14.223 bonds (distance) P-C4' energy: -12.469 flat angles C4'-P-C4' energy: -9.569 flat angles P-C4'-P energy: -2.138 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: 1, replica: 2 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -197.627199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.627199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.627199 (E_RNA) where: Base-Base interactions energy: -119.858 where: short stacking energy: -68.731 Base-Backbone interact. energy: -0.013 local terms energy: -77.756195 where: bonds (distance) C4'-P energy: -16.285 bonds (distance) P-C4' energy: -16.988 flat angles C4'-P-C4' energy: -14.178 flat angles P-C4'-P energy: -10.468 tors. eta vs tors. theta energy: -19.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -193.993880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.993880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.993880 (E_RNA) where: Base-Base interactions energy: -118.623 where: short stacking energy: -70.011 Base-Backbone interact. energy: -0.107 local terms energy: -75.264516 where: bonds (distance) C4'-P energy: -14.694 bonds (distance) P-C4' energy: -15.695 flat angles C4'-P-C4' energy: -15.208 flat angles P-C4'-P energy: -11.288 tors. eta vs tors. theta energy: -18.379 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: 1 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -154.292094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.292094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.292094 (E_RNA) where: Base-Base interactions energy: -83.105 where: short stacking energy: -51.538 Base-Backbone interact. energy: -0.697 local terms energy: -70.490661 where: bonds (distance) C4'-P energy: -17.783 bonds (distance) P-C4' energy: -13.701 flat angles C4'-P-C4' energy: -16.931 flat angles P-C4'-P energy: -11.611 tors. eta vs tors. theta energy: -10.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -99.586259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.586259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.586259 (E_RNA) where: Base-Base interactions energy: -44.668 where: short stacking energy: -44.668 Base-Backbone interact. energy: -0.103 local terms energy: -54.815183 where: bonds (distance) C4'-P energy: -13.458 bonds (distance) P-C4' energy: -12.650 flat angles C4'-P-C4' energy: -14.338 flat angles P-C4'-P energy: -5.647 tors. eta vs tors. theta energy: -8.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -105.756633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.756633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.756633 (E_RNA) where: Base-Base interactions energy: -53.768 where: short stacking energy: -42.311 Base-Backbone interact. energy: -0.129 local terms energy: -51.859255 where: bonds (distance) C4'-P energy: -14.075 bonds (distance) P-C4' energy: -15.076 flat angles C4'-P-C4' energy: -12.346 flat angles P-C4'-P energy: -2.451 tors. eta vs tors. theta energy: -7.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -116.826334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.826334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.826334 (E_RNA) where: Base-Base interactions energy: -62.062 where: short stacking energy: -20.587 Base-Backbone interact. energy: 0.407 local terms energy: -55.171236 where: bonds (distance) C4'-P energy: -15.204 bonds (distance) P-C4' energy: -15.744 flat angles C4'-P-C4' energy: -8.715 flat angles P-C4'-P energy: -9.517 tors. eta vs tors. theta energy: -5.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -92.579978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.579978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.579978 (E_RNA) where: Base-Base interactions energy: -47.937 where: short stacking energy: -28.962 Base-Backbone interact. energy: -0.199 local terms energy: -44.444227 where: bonds (distance) C4'-P energy: -10.505 bonds (distance) P-C4' energy: -14.218 flat angles C4'-P-C4' energy: -10.845 flat angles P-C4'-P energy: -4.045 tors. eta vs tors. theta energy: -4.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -96.604954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.604954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.604954 (E_RNA) where: Base-Base interactions energy: -30.480 where: short stacking energy: -29.504 Base-Backbone interact. energy: -0.816 local terms energy: -65.308774 where: bonds (distance) C4'-P energy: -15.883 bonds (distance) P-C4' energy: -16.118 flat angles C4'-P-C4' energy: -15.451 flat angles P-C4'-P energy: -10.405 tors. eta vs tors. theta energy: -7.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -80.677065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.677065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.677065 (E_RNA) where: Base-Base interactions energy: -34.945 where: short stacking energy: -13.236 Base-Backbone interact. energy: -0.658 local terms energy: -45.074059 where: bonds (distance) C4'-P energy: -14.110 bonds (distance) P-C4' energy: -14.672 flat angles C4'-P-C4' energy: -16.746 flat angles P-C4'-P energy: -4.199 tors. eta vs tors. theta energy: 4.653 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: 10, replica: 7 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -75.565898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.565898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.565898 (E_RNA) where: Base-Base interactions energy: -22.808 where: short stacking energy: -22.808 Base-Backbone interact. energy: -0.382 local terms energy: -52.375981 where: bonds (distance) C4'-P energy: -13.651 bonds (distance) P-C4' energy: -14.775 flat angles C4'-P-C4' energy: -14.002 flat angles P-C4'-P energy: -11.052 tors. eta vs tors. theta energy: 1.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -203.190030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.190030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.190030 (E_RNA) where: Base-Base interactions energy: -118.603 where: short stacking energy: -68.746 Base-Backbone interact. energy: -0.952 local terms energy: -83.635097 where: bonds (distance) C4'-P energy: -17.439 bonds (distance) P-C4' energy: -14.673 flat angles C4'-P-C4' energy: -16.790 flat angles P-C4'-P energy: -14.129 tors. eta vs tors. theta energy: -20.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -195.960912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.960912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.960912 (E_RNA) where: Base-Base interactions energy: -117.599 where: short stacking energy: -70.716 Base-Backbone interact. energy: -0.074 local terms energy: -78.288403 where: bonds (distance) C4'-P energy: -12.947 bonds (distance) P-C4' energy: -15.258 flat angles C4'-P-C4' energy: -16.647 flat angles P-C4'-P energy: -11.815 tors. eta vs tors. theta energy: -21.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -167.656488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.656488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.656488 (E_RNA) where: Base-Base interactions energy: -96.086 where: short stacking energy: -58.611 Base-Backbone interact. energy: -0.187 local terms energy: -71.383198 where: bonds (distance) C4'-P energy: -12.744 bonds (distance) P-C4' energy: -17.062 flat angles C4'-P-C4' energy: -15.334 flat angles P-C4'-P energy: -10.186 tors. eta vs tors. theta energy: -16.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -144.092384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.092384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.092384 (E_RNA) where: Base-Base interactions energy: -89.696 where: short stacking energy: -46.493 Base-Backbone interact. energy: -0.045 local terms energy: -54.351309 where: bonds (distance) C4'-P energy: -13.263 bonds (distance) P-C4' energy: -13.629 flat angles C4'-P-C4' energy: -9.878 flat angles P-C4'-P energy: -8.847 tors. eta vs tors. theta energy: -8.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -109.173576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.173576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.173576 (E_RNA) where: Base-Base interactions energy: -50.355 where: short stacking energy: -32.910 Base-Backbone interact. energy: -0.644 local terms energy: -58.175332 where: bonds (distance) C4'-P energy: -14.575 bonds (distance) P-C4' energy: -14.908 flat angles C4'-P-C4' energy: -15.021 flat angles P-C4'-P energy: -6.916 tors. eta vs tors. theta energy: -6.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 302 Temperature: 1.150000 Total energy: -91.898046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.898046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.898046 (E_RNA) where: Base-Base interactions energy: -39.212 where: short stacking energy: -31.127 Base-Backbone interact. energy: -0.947 local terms energy: -51.738568 where: bonds (distance) C4'-P energy: -9.059 bonds (distance) P-C4' energy: -16.248 flat angles C4'-P-C4' energy: -14.231 flat angles P-C4'-P energy: -9.192 tors. eta vs tors. theta energy: -3.009 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: 302 Temperature: 1.200000 Total energy: -80.695533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.695533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.695533 (E_RNA) where: Base-Base interactions energy: -40.610 where: short stacking energy: -20.507 Base-Backbone interact. energy: -0.600 local terms energy: -39.485138 where: bonds (distance) C4'-P energy: -7.972 bonds (distance) P-C4' energy: -13.948 flat angles C4'-P-C4' energy: -9.694 flat angles P-C4'-P energy: -7.522 tors. eta vs tors. theta energy: -0.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -87.390180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.390180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.390180 (E_RNA) where: Base-Base interactions energy: -28.713 where: short stacking energy: -26.330 Base-Backbone interact. energy: -0.203 local terms energy: -58.473535 where: bonds (distance) C4'-P energy: -13.668 bonds (distance) P-C4' energy: -15.107 flat angles C4'-P-C4' energy: -16.015 flat angles P-C4'-P energy: -11.450 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: 9, replica: 7 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -82.964189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.964189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.964189 (E_RNA) where: Base-Base interactions energy: -37.407 where: short stacking energy: -29.520 Base-Backbone interact. energy: -0.393 local terms energy: -45.163720 where: bonds (distance) C4'-P energy: -12.840 bonds (distance) P-C4' energy: -14.794 flat angles C4'-P-C4' energy: -11.192 flat angles P-C4'-P energy: -4.395 tors. eta vs tors. theta energy: -1.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -73.561323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.561323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.561323 (E_RNA) where: Base-Base interactions energy: -24.332 where: short stacking energy: -24.332 Base-Backbone interact. energy: -0.022 local terms energy: -49.206951 where: bonds (distance) C4'-P energy: -12.938 bonds (distance) P-C4' energy: -17.209 flat angles C4'-P-C4' energy: -12.989 flat angles P-C4'-P energy: -3.926 tors. eta vs tors. theta energy: -2.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -197.501092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.501092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.501092 (E_RNA) where: Base-Base interactions energy: -123.574 where: short stacking energy: -63.317 Base-Backbone interact. energy: -0.240 local terms energy: -73.687820 where: bonds (distance) C4'-P energy: -13.378 bonds (distance) P-C4' energy: -16.946 flat angles C4'-P-C4' energy: -16.585 flat angles P-C4'-P energy: -9.617 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: 8 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -190.952007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.952007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.952007 (E_RNA) where: Base-Base interactions energy: -115.482 where: short stacking energy: -71.453 Base-Backbone interact. energy: -0.056 local terms energy: -75.414100 where: bonds (distance) C4'-P energy: -15.627 bonds (distance) P-C4' energy: -10.373 flat angles C4'-P-C4' energy: -18.429 flat angles P-C4'-P energy: -11.543 tors. eta vs tors. theta energy: -19.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -136.496455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.496455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.496455 (E_RNA) where: Base-Base interactions energy: -74.372 where: short stacking energy: -56.321 Base-Backbone interact. energy: 0.813 local terms energy: -62.937452 where: bonds (distance) C4'-P energy: -10.748 bonds (distance) P-C4' energy: -13.322 flat angles C4'-P-C4' energy: -15.154 flat angles P-C4'-P energy: -10.329 tors. eta vs tors. theta energy: -13.384 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: 5 ===================================== Write number: 303 Temperature: 1.050000 Total energy: -117.992766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.992766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.992766 (E_RNA) where: Base-Base interactions energy: -58.739 where: short stacking energy: -47.395 Base-Backbone interact. energy: -0.412 local terms energy: -58.842064 where: bonds (distance) C4'-P energy: -11.326 bonds (distance) P-C4' energy: -15.301 flat angles C4'-P-C4' energy: -14.972 flat angles P-C4'-P energy: -8.197 tors. eta vs tors. theta energy: -9.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -168.528354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.528354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.528354 (E_RNA) where: Base-Base interactions energy: -97.532 where: short stacking energy: -50.792 Base-Backbone interact. energy: -0.124 local terms energy: -70.872301 where: bonds (distance) C4'-P energy: -13.726 bonds (distance) P-C4' energy: -17.298 flat angles C4'-P-C4' energy: -13.834 flat angles P-C4'-P energy: -9.899 tors. eta vs tors. theta energy: -16.115 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: 6, replica: 3 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -107.683519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.683519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.683519 (E_RNA) where: Base-Base interactions energy: -51.968 where: short stacking energy: -38.833 Base-Backbone interact. energy: -0.591 local terms energy: -55.124413 where: bonds (distance) C4'-P energy: -15.614 bonds (distance) P-C4' energy: -16.224 flat angles C4'-P-C4' energy: -14.610 flat angles P-C4'-P energy: -6.257 tors. eta vs tors. theta energy: -2.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -87.579662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.579662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.579662 (E_RNA) where: Base-Base interactions energy: -30.828 where: short stacking energy: -28.477 Base-Backbone interact. energy: -0.157 local terms energy: -56.594403 where: bonds (distance) C4'-P energy: -15.418 bonds (distance) P-C4' energy: -16.019 flat angles C4'-P-C4' energy: -12.584 flat angles P-C4'-P energy: -8.809 tors. eta vs tors. theta energy: -3.765 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: 7 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -81.274200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.274200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.274200 (E_RNA) where: Base-Base interactions energy: -28.987 where: short stacking energy: -28.987 Base-Backbone interact. energy: -0.054 local terms energy: -52.233175 where: bonds (distance) C4'-P energy: -13.208 bonds (distance) P-C4' energy: -14.330 flat angles C4'-P-C4' energy: -12.040 flat angles P-C4'-P energy: -5.954 tors. eta vs tors. theta energy: -6.700 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: 303 Temperature: 1.300000 Total energy: -85.759051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.759051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.759051 (E_RNA) where: Base-Base interactions energy: -31.138 where: short stacking energy: -27.019 Base-Backbone interact. energy: -0.051 local terms energy: -54.570110 where: bonds (distance) C4'-P energy: -13.109 bonds (distance) P-C4' energy: -8.927 flat angles C4'-P-C4' energy: -15.205 flat angles P-C4'-P energy: -9.927 tors. eta vs tors. theta energy: -7.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -76.204880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.204880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.204880 (E_RNA) where: Base-Base interactions energy: -27.384 where: short stacking energy: -25.353 Base-Backbone interact. energy: -0.103 local terms energy: -48.717051 where: bonds (distance) C4'-P energy: -11.647 bonds (distance) P-C4' energy: -15.935 flat angles C4'-P-C4' energy: -10.821 flat angles P-C4'-P energy: -9.965 tors. eta vs tors. theta energy: -0.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -199.411501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.411501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.411501 (E_RNA) where: Base-Base interactions energy: -123.799 where: short stacking energy: -76.952 Base-Backbone interact. energy: -0.096 local terms energy: -75.516915 where: bonds (distance) C4'-P energy: -14.785 bonds (distance) P-C4' energy: -13.990 flat angles C4'-P-C4' energy: -16.501 flat angles P-C4'-P energy: -10.173 tors. eta vs tors. theta energy: -20.068 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: 2, replica: 2 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -186.785395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.785395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.785395 (E_RNA) where: Base-Base interactions energy: -113.803 where: short stacking energy: -58.640 Base-Backbone interact. energy: -0.453 local terms energy: -72.529297 where: bonds (distance) C4'-P energy: -16.828 bonds (distance) P-C4' energy: -16.966 flat angles C4'-P-C4' energy: -16.449 flat angles P-C4'-P energy: -7.640 tors. eta vs tors. theta energy: -14.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -155.039472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.039472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.039472 (E_RNA) where: Base-Base interactions energy: -82.297 where: short stacking energy: -52.636 Base-Backbone interact. energy: -0.034 local terms energy: -72.708708 where: bonds (distance) C4'-P energy: -16.077 bonds (distance) P-C4' energy: -13.431 flat angles C4'-P-C4' energy: -15.951 flat angles P-C4'-P energy: -14.103 tors. eta vs tors. theta energy: -13.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -110.046203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.046203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.046203 (E_RNA) where: Base-Base interactions energy: -52.332 where: short stacking energy: -49.586 Base-Backbone interact. energy: -0.258 local terms energy: -57.455751 where: bonds (distance) C4'-P energy: -10.729 bonds (distance) P-C4' energy: -15.776 flat angles C4'-P-C4' energy: -13.031 flat angles P-C4'-P energy: -5.851 tors. eta vs tors. theta energy: -12.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -175.243014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.243014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.243014 (E_RNA) where: Base-Base interactions energy: -105.597 where: short stacking energy: -57.001 Base-Backbone interact. energy: -0.104 local terms energy: -69.541886 where: bonds (distance) C4'-P energy: -14.006 bonds (distance) P-C4' energy: -16.008 flat angles C4'-P-C4' energy: -15.582 flat angles P-C4'-P energy: -10.822 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: 6, replica: 3 ===================================== Write number: 304 Temperature: 1.150000 Total energy: -98.773818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.773818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.773818 (E_RNA) where: Base-Base interactions energy: -46.362 where: short stacking energy: -27.591 Base-Backbone interact. energy: -1.456 local terms energy: -50.955067 where: bonds (distance) C4'-P energy: -12.732 bonds (distance) P-C4' energy: -17.728 flat angles C4'-P-C4' energy: -15.411 flat angles P-C4'-P energy: -8.006 tors. eta vs tors. theta energy: 2.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -87.004868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.004868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.004868 (E_RNA) where: Base-Base interactions energy: -34.756 where: short stacking energy: -31.698 Base-Backbone interact. energy: -0.401 local terms energy: -51.848180 where: bonds (distance) C4'-P energy: -15.580 bonds (distance) P-C4' energy: -10.601 flat angles C4'-P-C4' energy: -9.997 flat angles P-C4'-P energy: -8.642 tors. eta vs tors. theta energy: -7.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -82.125564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.125564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.125564 (E_RNA) where: Base-Base interactions energy: -33.256 where: short stacking energy: -27.183 Base-Backbone interact. energy: -0.558 local terms energy: -48.311634 where: bonds (distance) C4'-P energy: -17.170 bonds (distance) P-C4' energy: -14.834 flat angles C4'-P-C4' energy: -2.593 flat angles P-C4'-P energy: -7.582 tors. eta vs tors. theta energy: -6.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -83.857923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.857923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.857923 (E_RNA) where: Base-Base interactions energy: -28.931 where: short stacking energy: -26.877 Base-Backbone interact. energy: -0.015 local terms energy: -54.911418 where: bonds (distance) C4'-P energy: -15.382 bonds (distance) P-C4' energy: -15.085 flat angles C4'-P-C4' energy: -15.071 flat angles P-C4'-P energy: -7.741 tors. eta vs tors. theta energy: -1.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -79.437831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.437831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.437831 (E_RNA) where: Base-Base interactions energy: -33.322 where: short stacking energy: -32.019 Base-Backbone interact. energy: -0.056 local terms energy: -46.059992 where: bonds (distance) C4'-P energy: -10.721 bonds (distance) P-C4' energy: -10.876 flat angles C4'-P-C4' energy: -14.315 flat angles P-C4'-P energy: -5.423 tors. eta vs tors. theta energy: -4.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -200.903788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.903788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.903788 (E_RNA) where: Base-Base interactions energy: -128.191 where: short stacking energy: -66.502 Base-Backbone interact. energy: -0.002 local terms energy: -72.711225 where: bonds (distance) C4'-P energy: -10.827 bonds (distance) P-C4' energy: -16.973 flat angles C4'-P-C4' energy: -15.595 flat angles P-C4'-P energy: -9.847 tors. eta vs tors. theta energy: -19.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -185.498434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.498434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.498434 (E_RNA) where: Base-Base interactions energy: -119.110 where: short stacking energy: -66.600 Base-Backbone interact. energy: -0.009 local terms energy: -66.379379 where: bonds (distance) C4'-P energy: -13.278 bonds (distance) P-C4' energy: -14.145 flat angles C4'-P-C4' energy: -13.741 flat angles P-C4'-P energy: -7.149 tors. eta vs tors. theta energy: -18.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -163.067318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.067318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.067318 (E_RNA) where: Base-Base interactions energy: -94.473 where: short stacking energy: -66.883 Base-Backbone interact. energy: -0.078 local terms energy: -68.515927 where: bonds (distance) C4'-P energy: -15.560 bonds (distance) P-C4' energy: -14.810 flat angles C4'-P-C4' energy: -16.817 flat angles P-C4'-P energy: -6.539 tors. eta vs tors. theta energy: -14.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -169.778317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.778317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.778317 (E_RNA) where: Base-Base interactions energy: -104.160 where: short stacking energy: -59.385 Base-Backbone interact. energy: -0.205 local terms energy: -65.413155 where: bonds (distance) C4'-P energy: -12.858 bonds (distance) P-C4' energy: -12.788 flat angles C4'-P-C4' energy: -16.901 flat angles P-C4'-P energy: -7.192 tors. eta vs tors. theta energy: -15.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -114.015930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.015930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.015930 (E_RNA) where: Base-Base interactions energy: -51.108 where: short stacking energy: -39.168 Base-Backbone interact. energy: -0.051 local terms energy: -62.857274 where: bonds (distance) C4'-P energy: -15.187 bonds (distance) P-C4' energy: -15.135 flat angles C4'-P-C4' energy: -14.948 flat angles P-C4'-P energy: -6.216 tors. eta vs tors. theta energy: -11.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -91.637085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.637085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.637085 (E_RNA) where: Base-Base interactions energy: -44.408 where: short stacking energy: -37.009 Base-Backbone interact. energy: -0.402 local terms energy: -46.827445 where: bonds (distance) C4'-P energy: -10.193 bonds (distance) P-C4' energy: -14.793 flat angles C4'-P-C4' energy: -12.261 flat angles P-C4'-P energy: -6.464 tors. eta vs tors. theta energy: -3.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 305 Temperature: 1.200000 Total energy: -85.029149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.029149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.029149 (E_RNA) where: Base-Base interactions energy: -28.897 where: short stacking energy: -25.757 Base-Backbone interact. energy: -0.218 local terms energy: -55.914317 where: bonds (distance) C4'-P energy: -14.760 bonds (distance) P-C4' energy: -16.372 flat angles C4'-P-C4' energy: -14.447 flat angles P-C4'-P energy: -8.229 tors. eta vs tors. theta energy: -2.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -91.038767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.038767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.038767 (E_RNA) where: Base-Base interactions energy: -41.720 where: short stacking energy: -32.412 Base-Backbone interact. energy: -0.499 local terms energy: -48.819627 where: bonds (distance) C4'-P energy: -12.001 bonds (distance) P-C4' energy: -13.733 flat angles C4'-P-C4' energy: -12.318 flat angles P-C4'-P energy: -6.449 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: 9, replica: 9 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -88.334709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.334709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.334709 (E_RNA) where: Base-Base interactions energy: -36.722 where: short stacking energy: -35.127 Base-Backbone interact. energy: -0.127 local terms energy: -51.484851 where: bonds (distance) C4'-P energy: -9.937 bonds (distance) P-C4' energy: -13.878 flat angles C4'-P-C4' energy: -13.160 flat angles P-C4'-P energy: -8.301 tors. eta vs tors. theta energy: -6.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -81.435099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.435099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.435099 (E_RNA) where: Base-Base interactions energy: -31.724 where: short stacking energy: -23.510 Base-Backbone interact. energy: -0.042 local terms energy: -49.669512 where: bonds (distance) C4'-P energy: -16.492 bonds (distance) P-C4' energy: -15.770 flat angles C4'-P-C4' energy: -11.804 flat angles P-C4'-P energy: -2.525 tors. eta vs tors. theta energy: -3.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -194.960732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.960732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.960732 (E_RNA) where: Base-Base interactions energy: -116.611 where: short stacking energy: -73.234 Base-Backbone interact. energy: -0.004 local terms energy: -78.345347 where: bonds (distance) C4'-P energy: -16.094 bonds (distance) P-C4' energy: -15.191 flat angles C4'-P-C4' energy: -14.538 flat angles P-C4'-P energy: -11.962 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: 2, replica: 8 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -200.531138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.531138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.531138 (E_RNA) where: Base-Base interactions energy: -124.253 where: short stacking energy: -66.931 Base-Backbone interact. energy: -0.065 local terms energy: -76.213271 where: bonds (distance) C4'-P energy: -15.891 bonds (distance) P-C4' energy: -14.042 flat angles C4'-P-C4' energy: -15.320 flat angles P-C4'-P energy: -10.831 tors. eta vs tors. theta energy: -20.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 306 Temperature: 1.000000 Total energy: -180.494874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.494874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.494874 (E_RNA) where: Base-Base interactions energy: -107.212 where: short stacking energy: -60.691 Base-Backbone interact. energy: -0.052 local terms energy: -73.230910 where: bonds (distance) C4'-P energy: -15.542 bonds (distance) P-C4' energy: -15.747 flat angles C4'-P-C4' energy: -15.983 flat angles P-C4'-P energy: -11.655 tors. eta vs tors. theta energy: -14.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -158.215744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.215744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.215744 (E_RNA) where: Base-Base interactions energy: -86.321 where: short stacking energy: -54.968 Base-Backbone interact. energy: -0.045 local terms energy: -71.850123 where: bonds (distance) C4'-P energy: -15.879 bonds (distance) P-C4' energy: -17.460 flat angles C4'-P-C4' energy: -14.794 flat angles P-C4'-P energy: -10.439 tors. eta vs tors. theta energy: -13.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -109.946553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.946553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.946553 (E_RNA) where: Base-Base interactions energy: -44.386 where: short stacking energy: -38.510 Base-Backbone interact. energy: -0.002 local terms energy: -65.558530 where: bonds (distance) C4'-P energy: -17.498 bonds (distance) P-C4' energy: -15.759 flat angles C4'-P-C4' energy: -15.333 flat angles P-C4'-P energy: -9.056 tors. eta vs tors. theta energy: -7.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -105.162981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.162981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.162981 (E_RNA) where: Base-Base interactions energy: -50.336 where: short stacking energy: -37.895 Base-Backbone interact. energy: -0.939 local terms energy: -53.887925 where: bonds (distance) C4'-P energy: -11.349 bonds (distance) P-C4' energy: -9.724 flat angles C4'-P-C4' energy: -15.112 flat angles P-C4'-P energy: -9.406 tors. eta vs tors. theta energy: -8.297 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: 4 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -93.229470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.229470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.229470 (E_RNA) where: Base-Base interactions energy: -44.874 where: short stacking energy: -44.874 Base-Backbone interact. energy: -0.081 local terms energy: -48.275079 where: bonds (distance) C4'-P energy: -8.874 bonds (distance) P-C4' energy: -12.464 flat angles C4'-P-C4' energy: -11.350 flat angles P-C4'-P energy: -6.157 tors. eta vs tors. theta energy: -9.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -78.487071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.487071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.487071 (E_RNA) where: Base-Base interactions energy: -31.079 where: short stacking energy: -29.882 Base-Backbone interact. energy: 0.065 local terms energy: -47.473076 where: bonds (distance) C4'-P energy: -10.848 bonds (distance) P-C4' energy: -13.256 flat angles C4'-P-C4' energy: -10.677 flat angles P-C4'-P energy: -7.952 tors. eta vs tors. theta energy: -4.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -78.256198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.256198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.256198 (E_RNA) where: Base-Base interactions energy: -22.858 where: short stacking energy: -22.858 Base-Backbone interact. energy: -0.396 local terms energy: -55.002155 where: bonds (distance) C4'-P energy: -16.417 bonds (distance) P-C4' energy: -15.056 flat angles C4'-P-C4' energy: -14.072 flat angles P-C4'-P energy: -10.158 tors. eta vs tors. theta energy: 0.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -84.989428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.989428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.989428 (E_RNA) where: Base-Base interactions energy: -30.688 where: short stacking energy: -24.687 Base-Backbone interact. energy: -1.122 local terms energy: -53.179169 where: bonds (distance) C4'-P energy: -8.047 bonds (distance) P-C4' energy: -17.679 flat angles C4'-P-C4' energy: -13.060 flat angles P-C4'-P energy: -10.017 tors. eta vs tors. theta energy: -4.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -204.155698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.155698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.155698 (E_RNA) where: Base-Base interactions energy: -119.745 where: short stacking energy: -72.235 Base-Backbone interact. energy: -0.000 local terms energy: -84.410641 where: bonds (distance) C4'-P energy: -14.467 bonds (distance) P-C4' energy: -16.067 flat angles C4'-P-C4' energy: -18.076 flat angles P-C4'-P energy: -13.203 tors. eta vs tors. theta energy: -22.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -199.364998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.364998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.364998 (E_RNA) where: Base-Base interactions energy: -123.415 where: short stacking energy: -71.279 Base-Backbone interact. energy: -0.010 local terms energy: -75.939542 where: bonds (distance) C4'-P energy: -13.361 bonds (distance) P-C4' energy: -11.739 flat angles C4'-P-C4' energy: -15.924 flat angles P-C4'-P energy: -13.737 tors. eta vs tors. theta energy: -21.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -188.464361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.464361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.464361 (E_RNA) where: Base-Base interactions energy: -116.857 where: short stacking energy: -66.141 Base-Backbone interact. energy: -0.064 local terms energy: -71.542974 where: bonds (distance) C4'-P energy: -14.210 bonds (distance) P-C4' energy: -12.898 flat angles C4'-P-C4' energy: -14.881 flat angles P-C4'-P energy: -12.101 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: 4, replica: 1 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -140.053299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.053299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.053299 (E_RNA) where: Base-Base interactions energy: -74.958 where: short stacking energy: -43.731 Base-Backbone interact. energy: -0.019 local terms energy: -65.076617 where: bonds (distance) C4'-P energy: -12.176 bonds (distance) P-C4' energy: -16.942 flat angles C4'-P-C4' energy: -17.307 flat angles P-C4'-P energy: -8.636 tors. eta vs tors. theta energy: -10.015 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: 7 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -119.271238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.271238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.271238 (E_RNA) where: Base-Base interactions energy: -66.206 where: short stacking energy: -37.387 Base-Backbone interact. energy: -0.018 local terms energy: -53.047567 where: bonds (distance) C4'-P energy: -13.818 bonds (distance) P-C4' energy: -14.949 flat angles C4'-P-C4' energy: -8.331 flat angles P-C4'-P energy: -6.441 tors. eta vs tors. theta energy: -9.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -102.186512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.186512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.186512 (E_RNA) where: Base-Base interactions energy: -46.539 where: short stacking energy: -31.829 Base-Backbone interact. energy: 0.538 local terms energy: -56.185019 where: bonds (distance) C4'-P energy: -9.764 bonds (distance) P-C4' energy: -13.193 flat angles C4'-P-C4' energy: -14.337 flat angles P-C4'-P energy: -9.739 tors. eta vs tors. theta energy: -9.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -99.742444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.742444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.742444 (E_RNA) where: Base-Base interactions energy: -38.414 where: short stacking energy: -36.755 Base-Backbone interact. energy: -0.008 local terms energy: -61.320103 where: bonds (distance) C4'-P energy: -13.138 bonds (distance) P-C4' energy: -14.800 flat angles C4'-P-C4' energy: -14.518 flat angles P-C4'-P energy: -11.743 tors. eta vs tors. theta energy: -7.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -100.119773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.119773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.119773 (E_RNA) where: Base-Base interactions energy: -50.796 where: short stacking energy: -34.962 Base-Backbone interact. energy: -0.351 local terms energy: -48.972943 where: bonds (distance) C4'-P energy: -10.123 bonds (distance) P-C4' energy: -11.748 flat angles C4'-P-C4' energy: -14.810 flat angles P-C4'-P energy: -5.071 tors. eta vs tors. theta energy: -7.221 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: 9, replica: 9 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -73.722060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.722060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.722060 (E_RNA) where: Base-Base interactions energy: -17.334 where: short stacking energy: -16.767 Base-Backbone interact. energy: -1.187 local terms energy: -55.200702 where: bonds (distance) C4'-P energy: -13.137 bonds (distance) P-C4' energy: -15.744 flat angles C4'-P-C4' energy: -14.930 flat angles P-C4'-P energy: -10.404 tors. eta vs tors. theta energy: -0.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -83.435948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.435948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.435948 (E_RNA) where: Base-Base interactions energy: -38.317 where: short stacking energy: -38.317 Base-Backbone interact. energy: -0.001 local terms energy: -45.118070 where: bonds (distance) C4'-P energy: -12.380 bonds (distance) P-C4' energy: -3.599 flat angles C4'-P-C4' energy: -13.465 flat angles P-C4'-P energy: -9.483 tors. eta vs tors. theta energy: -6.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -204.625740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.625740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.625740 (E_RNA) where: Base-Base interactions energy: -122.537 where: short stacking energy: -76.163 Base-Backbone interact. energy: -0.594 local terms energy: -81.495576 where: bonds (distance) C4'-P energy: -13.799 bonds (distance) P-C4' energy: -17.013 flat angles C4'-P-C4' energy: -17.668 flat angles P-C4'-P energy: -11.586 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: 2, replica: 2 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -191.197052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.197052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.197052 (E_RNA) where: Base-Base interactions energy: -111.381 where: short stacking energy: -68.562 Base-Backbone interact. energy: -0.106 local terms energy: -79.710384 where: bonds (distance) C4'-P energy: -15.481 bonds (distance) P-C4' energy: -14.074 flat angles C4'-P-C4' energy: -16.710 flat angles P-C4'-P energy: -9.956 tors. eta vs tors. theta energy: -23.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -195.362884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.362884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.362884 (E_RNA) where: Base-Base interactions energy: -119.652 where: short stacking energy: -65.161 Base-Backbone interact. energy: -0.004 local terms energy: -75.706795 where: bonds (distance) C4'-P energy: -14.116 bonds (distance) P-C4' energy: -14.937 flat angles C4'-P-C4' energy: -17.199 flat angles P-C4'-P energy: -11.252 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: 4, replica: 1 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -112.633625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.633625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.633625 (E_RNA) where: Base-Base interactions energy: -59.176 where: short stacking energy: -41.024 Base-Backbone interact. energy: -0.048 local terms energy: -53.409619 where: bonds (distance) C4'-P energy: -13.349 bonds (distance) P-C4' energy: -14.803 flat angles C4'-P-C4' energy: -13.037 flat angles P-C4'-P energy: -7.738 tors. eta vs tors. theta energy: -4.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -115.384729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.384729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.384729 (E_RNA) where: Base-Base interactions energy: -60.136 where: short stacking energy: -40.895 Base-Backbone interact. energy: -1.855 local terms energy: -53.394101 where: bonds (distance) C4'-P energy: -8.091 bonds (distance) P-C4' energy: -15.836 flat angles C4'-P-C4' energy: -12.997 flat angles P-C4'-P energy: -9.916 tors. eta vs tors. theta energy: -6.554 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: 6, replica: 7 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -140.210616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.210616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.210616 (E_RNA) where: Base-Base interactions energy: -84.310 where: short stacking energy: -45.649 Base-Backbone interact. energy: -0.112 local terms energy: -55.788745 where: bonds (distance) C4'-P energy: -7.097 bonds (distance) P-C4' energy: -14.516 flat angles C4'-P-C4' energy: -11.983 flat angles P-C4'-P energy: -9.235 tors. eta vs tors. theta energy: -12.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -98.866257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.866257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.866257 (E_RNA) where: Base-Base interactions energy: -37.490 where: short stacking energy: -32.922 Base-Backbone interact. energy: -0.042 local terms energy: -61.334821 where: bonds (distance) C4'-P energy: -12.959 bonds (distance) P-C4' energy: -16.565 flat angles C4'-P-C4' energy: -16.831 flat angles P-C4'-P energy: -10.214 tors. eta vs tors. theta energy: -4.765 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: 4 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -92.785170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.785170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.785170 (E_RNA) where: Base-Base interactions energy: -37.830 where: short stacking energy: -35.386 Base-Backbone interact. energy: -0.009 local terms energy: -54.946639 where: bonds (distance) C4'-P energy: -8.678 bonds (distance) P-C4' energy: -15.734 flat angles C4'-P-C4' energy: -14.917 flat angles P-C4'-P energy: -3.567 tors. eta vs tors. theta energy: -12.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -80.204547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.204547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.204547 (E_RNA) where: Base-Base interactions energy: -30.513 where: short stacking energy: -30.513 Base-Backbone interact. energy: -0.136 local terms energy: -49.555625 where: bonds (distance) C4'-P energy: -15.647 bonds (distance) P-C4' energy: -15.504 flat angles C4'-P-C4' energy: -4.422 flat angles P-C4'-P energy: -8.921 tors. eta vs tors. theta energy: -5.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -75.449876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.449876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.449876 (E_RNA) where: Base-Base interactions energy: -34.439 where: short stacking energy: -22.562 Base-Backbone interact. energy: -0.032 local terms energy: -40.979383 where: bonds (distance) C4'-P energy: -10.124 bonds (distance) P-C4' energy: -9.634 flat angles C4'-P-C4' energy: -15.916 flat angles P-C4'-P energy: -5.953 tors. eta vs tors. theta energy: 0.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -199.905093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.905093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.905093 (E_RNA) where: Base-Base interactions energy: -115.452 where: short stacking energy: -70.738 Base-Backbone interact. energy: -0.421 local terms energy: -84.031867 where: bonds (distance) C4'-P energy: -15.834 bonds (distance) P-C4' energy: -16.499 flat angles C4'-P-C4' energy: -17.223 flat angles P-C4'-P energy: -12.839 tors. eta vs tors. theta energy: -21.637 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: 2, replica: 8 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -201.211879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.211879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.211879 (E_RNA) where: Base-Base interactions energy: -121.254 where: short stacking energy: -75.244 Base-Backbone interact. energy: -0.427 local terms energy: -79.530154 where: bonds (distance) C4'-P energy: -16.670 bonds (distance) P-C4' energy: -14.931 flat angles C4'-P-C4' energy: -13.374 flat angles P-C4'-P energy: -11.711 tors. eta vs tors. theta energy: -22.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -189.619445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.619445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.619445 (E_RNA) where: Base-Base interactions energy: -112.906 where: short stacking energy: -71.046 Base-Backbone interact. energy: -0.240 local terms energy: -76.472592 where: bonds (distance) C4'-P energy: -16.545 bonds (distance) P-C4' energy: -17.147 flat angles C4'-P-C4' energy: -14.566 flat angles P-C4'-P energy: -9.600 tors. eta vs tors. theta energy: -18.614 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: 4, replica: 5 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -110.920820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.920820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.920820 (E_RNA) where: Base-Base interactions energy: -53.178 where: short stacking energy: -33.723 Base-Backbone interact. energy: 2.122 local terms energy: -59.865308 where: bonds (distance) C4'-P energy: -12.823 bonds (distance) P-C4' energy: -15.568 flat angles C4'-P-C4' energy: -11.992 flat angles P-C4'-P energy: -11.070 tors. eta vs tors. theta energy: -8.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -115.076934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.076934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.076934 (E_RNA) where: Base-Base interactions energy: -54.752 where: short stacking energy: -42.512 Base-Backbone interact. energy: -0.170 local terms energy: -60.155527 where: bonds (distance) C4'-P energy: -12.001 bonds (distance) P-C4' energy: -16.869 flat angles C4'-P-C4' energy: -10.867 flat angles P-C4'-P energy: -11.518 tors. eta vs tors. theta energy: -8.901 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: 6, replica: 7 ===================================== Write number: 309 Temperature: 1.150000 Total energy: -134.832816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.832816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.832816 (E_RNA) where: Base-Base interactions energy: -73.186 where: short stacking energy: -40.527 Base-Backbone interact. energy: -0.215 local terms energy: -61.431995 where: bonds (distance) C4'-P energy: -12.839 bonds (distance) P-C4' energy: -17.939 flat angles C4'-P-C4' energy: -15.063 flat angles P-C4'-P energy: -4.127 tors. eta vs tors. theta energy: -11.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -97.688377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.688377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.688377 (E_RNA) where: Base-Base interactions energy: -42.411 where: short stacking energy: -31.066 Base-Backbone interact. energy: 0.119 local terms energy: -55.396510 where: bonds (distance) C4'-P energy: -16.136 bonds (distance) P-C4' energy: -11.840 flat angles C4'-P-C4' energy: -13.921 flat angles P-C4'-P energy: -11.014 tors. eta vs tors. theta energy: -2.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -79.106419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.106419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.106419 (E_RNA) where: Base-Base interactions energy: -33.899 where: short stacking energy: -31.867 Base-Backbone interact. energy: -0.254 local terms energy: -44.953347 where: bonds (distance) C4'-P energy: -11.084 bonds (distance) P-C4' energy: -12.814 flat angles C4'-P-C4' energy: -9.925 flat angles P-C4'-P energy: -9.844 tors. eta vs tors. theta energy: -1.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -115.074271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.074271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.074271 (E_RNA) where: Base-Base interactions energy: -61.018 where: short stacking energy: -26.019 Base-Backbone interact. energy: -0.223 local terms energy: -53.832874 where: bonds (distance) C4'-P energy: -16.967 bonds (distance) P-C4' energy: -17.792 flat angles C4'-P-C4' energy: -6.243 flat angles P-C4'-P energy: -8.902 tors. eta vs tors. theta energy: -3.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -71.162437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.162437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.162437 (E_RNA) where: Base-Base interactions energy: -30.329 where: short stacking energy: -24.594 Base-Backbone interact. energy: -0.288 local terms energy: -40.545063 where: bonds (distance) C4'-P energy: -10.078 bonds (distance) P-C4' energy: -14.814 flat angles C4'-P-C4' energy: -11.426 flat angles P-C4'-P energy: -8.637 tors. eta vs tors. theta energy: 4.410 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: 8 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -205.770053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.770053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.770053 (E_RNA) where: Base-Base interactions energy: -126.769 where: short stacking energy: -73.729 Base-Backbone interact. energy: -0.330 local terms energy: -78.671188 where: bonds (distance) C4'-P energy: -14.633 bonds (distance) P-C4' energy: -13.031 flat angles C4'-P-C4' energy: -17.864 flat angles P-C4'-P energy: -11.605 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: 2, replica: 6 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -202.389718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.389718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.389718 (E_RNA) where: Base-Base interactions energy: -123.823 where: short stacking energy: -74.517 Base-Backbone interact. energy: -0.000 local terms energy: -78.566448 where: bonds (distance) C4'-P energy: -15.778 bonds (distance) P-C4' energy: -14.775 flat angles C4'-P-C4' energy: -14.144 flat angles P-C4'-P energy: -9.897 tors. eta vs tors. theta energy: -23.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -188.331753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.331753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.331753 (E_RNA) where: Base-Base interactions energy: -117.335 where: short stacking energy: -65.422 Base-Backbone interact. energy: -0.005 local terms energy: -70.992138 where: bonds (distance) C4'-P energy: -13.406 bonds (distance) P-C4' energy: -10.899 flat angles C4'-P-C4' energy: -16.629 flat angles P-C4'-P energy: -11.237 tors. eta vs tors. theta energy: -18.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -116.581780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.581780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.581780 (E_RNA) where: Base-Base interactions energy: -60.178 where: short stacking energy: -31.157 Base-Backbone interact. energy: -0.022 local terms energy: -56.382430 where: bonds (distance) C4'-P energy: -11.191 bonds (distance) P-C4' energy: -14.623 flat angles C4'-P-C4' energy: -8.640 flat angles P-C4'-P energy: -9.693 tors. eta vs tors. theta energy: -12.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -142.514009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.514009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.514009 (E_RNA) where: Base-Base interactions energy: -83.160 where: short stacking energy: -33.214 Base-Backbone interact. energy: 1.978 local terms energy: -61.332931 where: bonds (distance) C4'-P energy: -15.754 bonds (distance) P-C4' energy: -15.874 flat angles C4'-P-C4' energy: -14.093 flat angles P-C4'-P energy: -9.539 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: 6, replica: 1 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -106.618060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.618060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.618060 (E_RNA) where: Base-Base interactions energy: -45.156 where: short stacking energy: -36.634 Base-Backbone interact. energy: -0.320 local terms energy: -61.142308 where: bonds (distance) C4'-P energy: -14.211 bonds (distance) P-C4' energy: -16.230 flat angles C4'-P-C4' energy: -12.253 flat angles P-C4'-P energy: -10.168 tors. eta vs tors. theta energy: -8.281 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: 10 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -92.526393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.526393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.526393 (E_RNA) where: Base-Base interactions energy: -34.548 where: short stacking energy: -34.548 Base-Backbone interact. energy: -0.001 local terms energy: -57.976820 where: bonds (distance) C4'-P energy: -13.333 bonds (distance) P-C4' energy: -15.212 flat angles C4'-P-C4' energy: -15.783 flat angles P-C4'-P energy: -9.694 tors. eta vs tors. theta energy: -3.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -86.677585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.677585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.677585 (E_RNA) where: Base-Base interactions energy: -31.942 where: short stacking energy: -27.726 Base-Backbone interact. energy: -0.784 local terms energy: -53.951625 where: bonds (distance) C4'-P energy: -12.088 bonds (distance) P-C4' energy: -16.703 flat angles C4'-P-C4' energy: -16.926 flat angles P-C4'-P energy: -7.176 tors. eta vs tors. theta energy: -1.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -86.716172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.716172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.716172 (E_RNA) where: Base-Base interactions energy: -30.356 where: short stacking energy: -29.823 Base-Backbone interact. energy: -0.250 local terms energy: -56.110159 where: bonds (distance) C4'-P energy: -13.938 bonds (distance) P-C4' energy: -18.702 flat angles C4'-P-C4' energy: -10.141 flat angles P-C4'-P energy: -12.093 tors. eta vs tors. theta energy: -1.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -72.905556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.905556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.905556 (E_RNA) where: Base-Base interactions energy: -28.657 where: short stacking energy: -24.300 Base-Backbone interact. energy: 0.847 local terms energy: -45.095241 where: bonds (distance) C4'-P energy: -12.566 bonds (distance) P-C4' energy: -16.231 flat angles C4'-P-C4' energy: -15.769 flat angles P-C4'-P energy: -4.393 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: 8 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -202.598885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.598885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.598885 (E_RNA) where: Base-Base interactions energy: -121.107 where: short stacking energy: -66.456 Base-Backbone interact. energy: -0.123 local terms energy: -81.369200 where: bonds (distance) C4'-P energy: -16.339 bonds (distance) P-C4' energy: -15.583 flat angles C4'-P-C4' energy: -17.950 flat angles P-C4'-P energy: -12.152 tors. eta vs tors. theta energy: -19.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -192.366142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.366142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.366142 (E_RNA) where: Base-Base interactions energy: -117.819 where: short stacking energy: -67.794 Base-Backbone interact. energy: -0.083 local terms energy: -74.463880 where: bonds (distance) C4'-P energy: -10.713 bonds (distance) P-C4' energy: -14.957 flat angles C4'-P-C4' energy: -14.805 flat angles P-C4'-P energy: -14.194 tors. eta vs tors. theta energy: -19.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -190.452881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.452881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.452881 (E_RNA) where: Base-Base interactions energy: -113.367 where: short stacking energy: -62.915 Base-Backbone interact. energy: -0.212 local terms energy: -76.873911 where: bonds (distance) C4'-P energy: -15.194 bonds (distance) P-C4' energy: -12.995 flat angles C4'-P-C4' energy: -17.678 flat angles P-C4'-P energy: -13.829 tors. eta vs tors. theta energy: -17.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -150.865526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.865526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.865526 (E_RNA) where: Base-Base interactions energy: -89.589 where: short stacking energy: -43.096 Base-Backbone interact. energy: -0.198 local terms energy: -61.077803 where: bonds (distance) C4'-P energy: -14.165 bonds (distance) P-C4' energy: -14.222 flat angles C4'-P-C4' energy: -16.285 flat angles P-C4'-P energy: -7.631 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: 5, replica: 5 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -110.011348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.011348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.011348 (E_RNA) where: Base-Base interactions energy: -42.151 where: short stacking energy: -42.004 Base-Backbone interact. energy: -0.009 local terms energy: -67.851584 where: bonds (distance) C4'-P energy: -14.433 bonds (distance) P-C4' energy: -17.147 flat angles C4'-P-C4' energy: -11.315 flat angles P-C4'-P energy: -13.076 tors. eta vs tors. theta energy: -11.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -100.663998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.663998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.663998 (E_RNA) where: Base-Base interactions energy: -39.612 where: short stacking energy: -38.051 Base-Backbone interact. energy: 0.100 local terms energy: -61.151795 where: bonds (distance) C4'-P energy: -14.017 bonds (distance) P-C4' energy: -13.023 flat angles C4'-P-C4' energy: -15.017 flat angles P-C4'-P energy: -8.691 tors. eta vs tors. theta energy: -10.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -91.066624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.066624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.066624 (E_RNA) where: Base-Base interactions energy: -41.927 where: short stacking energy: -27.640 Base-Backbone interact. energy: -0.415 local terms energy: -48.724820 where: bonds (distance) C4'-P energy: -9.825 bonds (distance) P-C4' energy: -14.048 flat angles C4'-P-C4' energy: -14.310 flat angles P-C4'-P energy: -6.607 tors. eta vs tors. theta energy: -3.935 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -91.233589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.233589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.233589 (E_RNA) where: Base-Base interactions energy: -37.224 where: short stacking energy: -36.625 Base-Backbone interact. energy: -0.017 local terms energy: -53.992967 where: bonds (distance) C4'-P energy: -9.582 bonds (distance) P-C4' energy: -14.566 flat angles C4'-P-C4' energy: -12.689 flat angles P-C4'-P energy: -7.008 tors. eta vs tors. theta energy: -10.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -76.085273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.085273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.085273 (E_RNA) where: Base-Base interactions energy: -34.269 where: short stacking energy: -34.802 Base-Backbone interact. energy: 2.434 local terms energy: -44.250425 where: bonds (distance) C4'-P energy: -7.400 bonds (distance) P-C4' energy: -12.079 flat angles C4'-P-C4' energy: -12.005 flat angles P-C4'-P energy: -10.758 tors. eta vs tors. theta energy: -2.008 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: 4 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -81.548988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.548988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.548988 (E_RNA) where: Base-Base interactions energy: -28.685 where: short stacking energy: -26.742 Base-Backbone interact. energy: -0.086 local terms energy: -52.778278 where: bonds (distance) C4'-P energy: -12.210 bonds (distance) P-C4' energy: -14.287 flat angles C4'-P-C4' energy: -11.797 flat angles P-C4'-P energy: -9.482 tors. eta vs tors. theta energy: -5.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -198.821776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.821776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.821776 (E_RNA) where: Base-Base interactions energy: -121.296 where: short stacking energy: -65.926 Base-Backbone interact. energy: -0.009 local terms energy: -77.516330 where: bonds (distance) C4'-P energy: -14.935 bonds (distance) P-C4' energy: -15.225 flat angles C4'-P-C4' energy: -16.789 flat angles P-C4'-P energy: -9.847 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: 2, replica: 8 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -197.687304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.687304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.687304 (E_RNA) where: Base-Base interactions energy: -127.417 where: short stacking energy: -71.631 Base-Backbone interact. energy: -0.020 local terms energy: -70.250245 where: bonds (distance) C4'-P energy: -9.772 bonds (distance) P-C4' energy: -14.047 flat angles C4'-P-C4' energy: -13.571 flat angles P-C4'-P energy: -12.817 tors. eta vs tors. theta energy: -20.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -191.869296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.869296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.869296 (E_RNA) where: Base-Base interactions energy: -119.950 where: short stacking energy: -61.432 Base-Backbone interact. energy: -0.002 local terms energy: -71.916753 where: bonds (distance) C4'-P energy: -15.870 bonds (distance) P-C4' energy: -12.750 flat angles C4'-P-C4' energy: -16.343 flat angles P-C4'-P energy: -7.104 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: 4, replica: 7 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -168.933245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.933245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.933245 (E_RNA) where: Base-Base interactions energy: -105.950 where: short stacking energy: -47.179 Base-Backbone interact. energy: -0.038 local terms energy: -62.944827 where: bonds (distance) C4'-P energy: -13.800 bonds (distance) P-C4' energy: -15.660 flat angles C4'-P-C4' energy: -14.211 flat angles P-C4'-P energy: -7.154 tors. eta vs tors. theta energy: -12.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -111.623195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.623195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.623195 (E_RNA) where: Base-Base interactions energy: -46.993 where: short stacking energy: -46.993 Base-Backbone interact. energy: -0.122 local terms energy: -64.508378 where: bonds (distance) C4'-P energy: -9.474 bonds (distance) P-C4' energy: -17.069 flat angles C4'-P-C4' energy: -17.457 flat angles P-C4'-P energy: -10.965 tors. eta vs tors. theta energy: -9.544 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: 6, replica: 1 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -99.410502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.410502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.410502 (E_RNA) where: Base-Base interactions energy: -53.799 where: short stacking energy: -38.343 Base-Backbone interact. energy: -0.062 local terms energy: -45.549596 where: bonds (distance) C4'-P energy: -13.118 bonds (distance) P-C4' energy: -13.333 flat angles C4'-P-C4' energy: -11.589 flat angles P-C4'-P energy: -5.916 tors. eta vs tors. theta energy: -1.594 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: 9 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -94.702811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.702811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.702811 (E_RNA) where: Base-Base interactions energy: -32.782 where: short stacking energy: -32.782 Base-Backbone interact. energy: -0.087 local terms energy: -61.834032 where: bonds (distance) C4'-P energy: -15.072 bonds (distance) P-C4' energy: -17.463 flat angles C4'-P-C4' energy: -9.318 flat angles P-C4'-P energy: -11.357 tors. eta vs tors. theta energy: -8.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -80.475209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.475209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.475209 (E_RNA) where: Base-Base interactions energy: -25.308 where: short stacking energy: -25.308 Base-Backbone interact. energy: -0.457 local terms energy: -54.710291 where: bonds (distance) C4'-P energy: -15.142 bonds (distance) P-C4' energy: -14.676 flat angles C4'-P-C4' energy: -10.553 flat angles P-C4'-P energy: -7.875 tors. eta vs tors. theta energy: -6.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -90.680258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.680258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.680258 (E_RNA) where: Base-Base interactions energy: -31.329 where: short stacking energy: -31.329 Base-Backbone interact. energy: -0.150 local terms energy: -59.201453 where: bonds (distance) C4'-P energy: -13.889 bonds (distance) P-C4' energy: -17.111 flat angles C4'-P-C4' energy: -15.719 flat angles P-C4'-P energy: -6.791 tors. eta vs tors. theta energy: -5.692 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: 10, replica: 3 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -74.904722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.904722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.904722 (E_RNA) where: Base-Base interactions energy: -34.986 where: short stacking energy: -17.660 Base-Backbone interact. energy: 0.852 local terms energy: -40.771084 where: bonds (distance) C4'-P energy: -11.798 bonds (distance) P-C4' energy: -15.097 flat angles C4'-P-C4' energy: -9.240 flat angles P-C4'-P energy: -10.105 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: 1, replica: 6 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -204.562930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.562930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.562930 (E_RNA) where: Base-Base interactions energy: -119.302 where: short stacking energy: -64.198 Base-Backbone interact. energy: 0.716 local terms energy: -85.976850 where: bonds (distance) C4'-P energy: -18.503 bonds (distance) P-C4' energy: -15.988 flat angles C4'-P-C4' energy: -18.958 flat angles P-C4'-P energy: -12.914 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: 2, replica: 8 ===================================== Write number: 313 Temperature: 0.950000 Total energy: -193.941642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.941642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.941642 (E_RNA) where: Base-Base interactions energy: -120.962 where: short stacking energy: -66.687 Base-Backbone interact. energy: -0.469 local terms energy: -72.510777 where: bonds (distance) C4'-P energy: -13.114 bonds (distance) P-C4' energy: -13.847 flat angles C4'-P-C4' energy: -18.139 flat angles P-C4'-P energy: -10.424 tors. eta vs tors. theta energy: -16.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -188.204725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.204725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.204725 (E_RNA) where: Base-Base interactions energy: -110.035 where: short stacking energy: -64.646 Base-Backbone interact. energy: -0.991 local terms energy: -77.178642 where: bonds (distance) C4'-P energy: -14.673 bonds (distance) P-C4' energy: -14.021 flat angles C4'-P-C4' energy: -17.247 flat angles P-C4'-P energy: -13.054 tors. eta vs tors. theta energy: -18.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -166.808963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.808963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.808963 (E_RNA) where: Base-Base interactions energy: -98.035 where: short stacking energy: -51.274 Base-Backbone interact. energy: -0.141 local terms energy: -68.633216 where: bonds (distance) C4'-P energy: -14.831 bonds (distance) P-C4' energy: -14.307 flat angles C4'-P-C4' energy: -14.225 flat angles P-C4'-P energy: -13.152 tors. eta vs tors. theta energy: -12.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -105.999534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.999534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.999534 (E_RNA) where: Base-Base interactions energy: -46.770 where: short stacking energy: -41.769 Base-Backbone interact. energy: -0.025 local terms energy: -59.204362 where: bonds (distance) C4'-P energy: -10.585 bonds (distance) P-C4' energy: -17.206 flat angles C4'-P-C4' energy: -14.129 flat angles P-C4'-P energy: -8.180 tors. eta vs tors. theta energy: -9.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -95.157079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.157079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.157079 (E_RNA) where: Base-Base interactions energy: -37.703 where: short stacking energy: -37.703 Base-Backbone interact. energy: -0.097 local terms energy: -57.357512 where: bonds (distance) C4'-P energy: -8.899 bonds (distance) P-C4' energy: -15.985 flat angles C4'-P-C4' energy: -15.303 flat angles P-C4'-P energy: -10.049 tors. eta vs tors. theta energy: -7.122 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: 1 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -95.200472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.200472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.200472 (E_RNA) where: Base-Base interactions energy: -43.701 where: short stacking energy: -37.199 Base-Backbone interact. energy: -0.084 local terms energy: -51.415920 where: bonds (distance) C4'-P energy: -13.261 bonds (distance) P-C4' energy: -11.260 flat angles C4'-P-C4' energy: -12.295 flat angles P-C4'-P energy: -8.664 tors. eta vs tors. theta energy: -5.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -82.777875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.777875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.777875 (E_RNA) where: Base-Base interactions energy: -36.006 where: short stacking energy: -26.032 Base-Backbone interact. energy: 3.256 local terms energy: -50.027277 where: bonds (distance) C4'-P energy: -13.249 bonds (distance) P-C4' energy: -15.072 flat angles C4'-P-C4' energy: -14.252 flat angles P-C4'-P energy: -9.230 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: 9, replica: 10 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -83.841926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.841926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.841926 (E_RNA) where: Base-Base interactions energy: -28.379 where: short stacking energy: -28.379 Base-Backbone interact. energy: -0.246 local terms energy: -55.216885 where: bonds (distance) C4'-P energy: -12.376 bonds (distance) P-C4' energy: -13.881 flat angles C4'-P-C4' energy: -10.155 flat angles P-C4'-P energy: -10.212 tors. eta vs tors. theta energy: -8.593 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: 3 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -86.396389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.396389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.396389 (E_RNA) where: Base-Base interactions energy: -37.210 where: short stacking energy: -25.899 Base-Backbone interact. energy: -0.111 local terms energy: -49.075147 where: bonds (distance) C4'-P energy: -14.877 bonds (distance) P-C4' energy: -16.843 flat angles C4'-P-C4' energy: -12.613 flat angles P-C4'-P energy: -6.225 tors. eta vs tors. theta energy: 1.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -200.335567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.335567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.335567 (E_RNA) where: Base-Base interactions energy: -119.323 where: short stacking energy: -71.480 Base-Backbone interact. energy: -1.452 local terms energy: -79.560776 where: bonds (distance) C4'-P energy: -10.952 bonds (distance) P-C4' energy: -16.249 flat angles C4'-P-C4' energy: -17.879 flat angles P-C4'-P energy: -11.797 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: 2, replica: 8 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -194.364937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.364937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.364937 (E_RNA) where: Base-Base interactions energy: -117.418 where: short stacking energy: -66.836 Base-Backbone interact. energy: -0.755 local terms energy: -76.192107 where: bonds (distance) C4'-P energy: -15.356 bonds (distance) P-C4' energy: -16.424 flat angles C4'-P-C4' energy: -14.435 flat angles P-C4'-P energy: -11.465 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: 3, replica: 7 ===================================== Write number: 314 Temperature: 1.000000 Total energy: -178.925968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.925968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.925968 (E_RNA) where: Base-Base interactions energy: -109.035 where: short stacking energy: -53.778 Base-Backbone interact. energy: 0.077 local terms energy: -69.967791 where: bonds (distance) C4'-P energy: -12.115 bonds (distance) P-C4' energy: -17.845 flat angles C4'-P-C4' energy: -14.829 flat angles P-C4'-P energy: -8.831 tors. eta vs tors. theta energy: -16.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 314 Temperature: 1.050000 Total energy: -173.004610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.004610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.004610 (E_RNA) where: Base-Base interactions energy: -111.702 where: short stacking energy: -62.725 Base-Backbone interact. energy: -0.177 local terms energy: -61.125928 where: bonds (distance) C4'-P energy: -14.857 bonds (distance) P-C4' energy: -12.599 flat angles C4'-P-C4' energy: -11.348 flat angles P-C4'-P energy: -6.503 tors. eta vs tors. theta energy: -15.819 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: 5 ===================================== Write number: 314 Temperature: 1.100000 Total energy: -116.686900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.686900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.686900 (E_RNA) where: Base-Base interactions energy: -45.616 where: short stacking energy: -45.616 Base-Backbone interact. energy: -0.978 local terms energy: -70.092625 where: bonds (distance) C4'-P energy: -12.428 bonds (distance) P-C4' energy: -17.365 flat angles C4'-P-C4' energy: -11.435 flat angles P-C4'-P energy: -12.818 tors. eta vs tors. theta energy: -16.046 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: 9 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -104.839074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.839074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.839074 (E_RNA) where: Base-Base interactions energy: -47.412 where: short stacking energy: -44.441 Base-Backbone interact. energy: -0.063 local terms energy: -57.363959 where: bonds (distance) C4'-P energy: -11.320 bonds (distance) P-C4' energy: -15.973 flat angles C4'-P-C4' energy: -13.348 flat angles P-C4'-P energy: -7.290 tors. eta vs tors. theta energy: -9.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -87.757243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.757243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.757243 (E_RNA) where: Base-Base interactions energy: -35.167 where: short stacking energy: -34.409 Base-Backbone interact. energy: 0.442 local terms energy: -53.032642 where: bonds (distance) C4'-P energy: -12.186 bonds (distance) P-C4' energy: -16.359 flat angles C4'-P-C4' energy: -13.460 flat angles P-C4'-P energy: -7.428 tors. eta vs tors. theta energy: -3.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -91.596828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.596828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.596828 (E_RNA) where: Base-Base interactions energy: -38.063 where: short stacking energy: -37.049 Base-Backbone interact. energy: 0.537 local terms energy: -54.070654 where: bonds (distance) C4'-P energy: -11.780 bonds (distance) P-C4' energy: -14.807 flat angles C4'-P-C4' energy: -16.098 flat angles P-C4'-P energy: -4.699 tors. eta vs tors. theta energy: -6.687 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: 3 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -86.495466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.495466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.495466 (E_RNA) where: Base-Base interactions energy: -32.120 where: short stacking energy: -24.529 Base-Backbone interact. energy: -0.224 local terms energy: -54.150756 where: bonds (distance) C4'-P energy: -13.105 bonds (distance) P-C4' energy: -14.270 flat angles C4'-P-C4' energy: -13.540 flat angles P-C4'-P energy: -7.999 tors. eta vs tors. theta energy: -5.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -77.887194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.887194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.887194 (E_RNA) where: Base-Base interactions energy: -26.919 where: short stacking energy: -25.473 Base-Backbone interact. energy: -0.121 local terms energy: -50.847561 where: bonds (distance) C4'-P energy: -16.257 bonds (distance) P-C4' energy: -15.607 flat angles C4'-P-C4' energy: -10.792 flat angles P-C4'-P energy: -6.669 tors. eta vs tors. theta energy: -1.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -201.156414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.156414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.156414 (E_RNA) where: Base-Base interactions energy: -121.884 where: short stacking energy: -71.259 Base-Backbone interact. energy: -0.689 local terms energy: -78.583262 where: bonds (distance) C4'-P energy: -14.934 bonds (distance) P-C4' energy: -14.890 flat angles C4'-P-C4' energy: -16.356 flat angles P-C4'-P energy: -12.525 tors. eta vs tors. theta energy: -19.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -196.828602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.828602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.828602 (E_RNA) where: Base-Base interactions energy: -125.774 where: short stacking energy: -65.409 Base-Backbone interact. energy: -0.107 local terms energy: -70.948394 where: bonds (distance) C4'-P energy: -12.362 bonds (distance) P-C4' energy: -17.669 flat angles C4'-P-C4' energy: -15.369 flat angles P-C4'-P energy: -9.310 tors. eta vs tors. theta energy: -16.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 315 Temperature: 1.000000 Total energy: -162.872199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.872199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.872199 (E_RNA) where: Base-Base interactions energy: -106.137 where: short stacking energy: -43.229 Base-Backbone interact. energy: -0.033 local terms energy: -56.702271 where: bonds (distance) C4'-P energy: -11.656 bonds (distance) P-C4' energy: -11.393 flat angles C4'-P-C4' energy: -14.569 flat angles P-C4'-P energy: -9.996 tors. eta vs tors. theta energy: -9.089 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: 2 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -190.449090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.449090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.449090 (E_RNA) where: Base-Base interactions energy: -116.389 where: short stacking energy: -67.402 Base-Backbone interact. energy: 0.247 local terms energy: -74.307246 where: bonds (distance) C4'-P energy: -15.924 bonds (distance) P-C4' energy: -13.703 flat angles C4'-P-C4' energy: -14.391 flat angles P-C4'-P energy: -10.963 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: 5 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -109.660266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.660266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.660266 (E_RNA) where: Base-Base interactions energy: -42.557 where: short stacking energy: -30.416 Base-Backbone interact. energy: -0.039 local terms energy: -67.063674 where: bonds (distance) C4'-P energy: -14.702 bonds (distance) P-C4' energy: -16.893 flat angles C4'-P-C4' energy: -14.427 flat angles P-C4'-P energy: -11.404 tors. eta vs tors. theta energy: -9.638 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: 4 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -92.071295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.071295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.071295 (E_RNA) where: Base-Base interactions energy: -42.092 where: short stacking energy: -29.127 Base-Backbone interact. energy: -0.028 local terms energy: -49.952107 where: bonds (distance) C4'-P energy: -16.678 bonds (distance) P-C4' energy: -9.878 flat angles C4'-P-C4' energy: -14.020 flat angles P-C4'-P energy: -11.650 tors. eta vs tors. theta energy: 2.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -87.204668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.204668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.204668 (E_RNA) where: Base-Base interactions energy: -33.717 where: short stacking energy: -30.742 Base-Backbone interact. energy: -0.108 local terms energy: -53.379513 where: bonds (distance) C4'-P energy: -15.994 bonds (distance) P-C4' energy: -10.440 flat angles C4'-P-C4' energy: -15.792 flat angles P-C4'-P energy: -8.183 tors. eta vs tors. theta energy: -2.971 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: 3 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -76.704606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.704606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.704606 (E_RNA) where: Base-Base interactions energy: -26.269 where: short stacking energy: -21.811 Base-Backbone interact. energy: -0.107 local terms energy: -50.328676 where: bonds (distance) C4'-P energy: -12.203 bonds (distance) P-C4' energy: -14.324 flat angles C4'-P-C4' energy: -11.927 flat angles P-C4'-P energy: -5.330 tors. eta vs tors. theta energy: -6.544 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: 1 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -86.558035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.558035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.558035 (E_RNA) where: Base-Base interactions energy: -37.757 where: short stacking energy: -18.777 Base-Backbone interact. energy: -0.771 local terms energy: -48.030146 where: bonds (distance) C4'-P energy: -11.304 bonds (distance) P-C4' energy: -13.702 flat angles C4'-P-C4' energy: -8.563 flat angles P-C4'-P energy: -11.367 tors. eta vs tors. theta energy: -3.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -76.256217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.256217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.256217 (E_RNA) where: Base-Base interactions energy: -25.434 where: short stacking energy: -25.013 Base-Backbone interact. energy: -0.457 local terms energy: -50.364511 where: bonds (distance) C4'-P energy: -11.489 bonds (distance) P-C4' energy: -17.184 flat angles C4'-P-C4' energy: -11.826 flat angles P-C4'-P energy: -7.150 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: 6 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -204.583821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.583821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.583821 (E_RNA) where: Base-Base interactions energy: -128.979 where: short stacking energy: -78.400 Base-Backbone interact. energy: -0.006 local terms energy: -75.598081 where: bonds (distance) C4'-P energy: -13.871 bonds (distance) P-C4' energy: -12.504 flat angles C4'-P-C4' energy: -17.989 flat angles P-C4'-P energy: -9.805 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: 2, replica: 8 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -194.674143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.674143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.674143 (E_RNA) where: Base-Base interactions energy: -121.567 where: short stacking energy: -59.687 Base-Backbone interact. energy: -0.099 local terms energy: -73.007757 where: bonds (distance) C4'-P energy: -16.215 bonds (distance) P-C4' energy: -17.175 flat angles C4'-P-C4' energy: -12.864 flat angles P-C4'-P energy: -10.980 tors. eta vs tors. theta energy: -15.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -189.063623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.063623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.063623 (E_RNA) where: Base-Base interactions energy: -116.040 where: short stacking energy: -63.039 Base-Backbone interact. energy: 0.382 local terms energy: -73.405644 where: bonds (distance) C4'-P energy: -13.154 bonds (distance) P-C4' energy: -13.518 flat angles C4'-P-C4' energy: -17.998 flat angles P-C4'-P energy: -11.006 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: 4, replica: 7 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -172.434264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.434264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.434264 (E_RNA) where: Base-Base interactions energy: -114.974 where: short stacking energy: -41.008 Base-Backbone interact. energy: -0.313 local terms energy: -57.147693 where: bonds (distance) C4'-P energy: -14.041 bonds (distance) P-C4' energy: -13.252 flat angles C4'-P-C4' energy: -12.696 flat angles P-C4'-P energy: -10.536 tors. eta vs tors. theta energy: -6.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -109.234059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.234059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.234059 (E_RNA) where: Base-Base interactions energy: -46.357 where: short stacking energy: -36.942 Base-Backbone interact. energy: -0.183 local terms energy: -62.693607 where: bonds (distance) C4'-P energy: -12.177 bonds (distance) P-C4' energy: -17.559 flat angles C4'-P-C4' energy: -16.279 flat angles P-C4'-P energy: -8.973 tors. eta vs tors. theta energy: -7.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -110.332222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.332222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.332222 (E_RNA) where: Base-Base interactions energy: -54.530 where: short stacking energy: -42.388 Base-Backbone interact. energy: 1.235 local terms energy: -57.036732 where: bonds (distance) C4'-P energy: -10.531 bonds (distance) P-C4' energy: -15.140 flat angles C4'-P-C4' energy: -17.838 flat angles P-C4'-P energy: -4.302 tors. eta vs tors. theta energy: -9.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -85.266156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.266156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.266156 (E_RNA) where: Base-Base interactions energy: -29.982 where: short stacking energy: -29.982 Base-Backbone interact. energy: -0.434 local terms energy: -54.850821 where: bonds (distance) C4'-P energy: -15.030 bonds (distance) P-C4' energy: -10.256 flat angles C4'-P-C4' energy: -15.309 flat angles P-C4'-P energy: -9.130 tors. eta vs tors. theta energy: -5.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -85.163797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.163797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.163797 (E_RNA) where: Base-Base interactions energy: -32.530 where: short stacking energy: -32.530 Base-Backbone interact. energy: -0.013 local terms energy: -52.621291 where: bonds (distance) C4'-P energy: -8.075 bonds (distance) P-C4' energy: -15.477 flat angles C4'-P-C4' energy: -9.400 flat angles P-C4'-P energy: -10.098 tors. eta vs tors. theta energy: -9.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -76.351136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.351136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.351136 (E_RNA) where: Base-Base interactions energy: -28.505 where: short stacking energy: -28.374 Base-Backbone interact. energy: -0.775 local terms energy: -47.071629 where: bonds (distance) C4'-P energy: -14.948 bonds (distance) P-C4' energy: -12.468 flat angles C4'-P-C4' energy: -5.385 flat angles P-C4'-P energy: -7.740 tors. eta vs tors. theta energy: -6.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -76.890010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.890010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.890010 (E_RNA) where: Base-Base interactions energy: -25.402 where: short stacking energy: -25.402 Base-Backbone interact. energy: -0.119 local terms energy: -51.368996 where: bonds (distance) C4'-P energy: -14.148 bonds (distance) P-C4' energy: -14.522 flat angles C4'-P-C4' energy: -10.875 flat angles P-C4'-P energy: -5.804 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: 1, replica: 6 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -208.128798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.128798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.128798 (E_RNA) where: Base-Base interactions energy: -122.171 where: short stacking energy: -70.832 Base-Backbone interact. energy: -0.006 local terms energy: -85.951672 where: bonds (distance) C4'-P energy: -16.437 bonds (distance) P-C4' energy: -18.118 flat angles C4'-P-C4' energy: -17.034 flat angles P-C4'-P energy: -14.240 tors. eta vs tors. theta energy: -20.122 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: 2 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -195.733901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.733901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.733901 (E_RNA) where: Base-Base interactions energy: -117.136 where: short stacking energy: -69.858 Base-Backbone interact. energy: -0.060 local terms energy: -78.538451 where: bonds (distance) C4'-P energy: -14.839 bonds (distance) P-C4' energy: -13.073 flat angles C4'-P-C4' energy: -15.036 flat angles P-C4'-P energy: -12.265 tors. eta vs tors. theta energy: -23.326 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: 3, replica: 8 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -190.689329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.689329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.689329 (E_RNA) where: Base-Base interactions energy: -114.435 where: short stacking energy: -63.001 Base-Backbone interact. energy: 0.671 local terms energy: -76.926001 where: bonds (distance) C4'-P energy: -15.700 bonds (distance) P-C4' energy: -17.785 flat angles C4'-P-C4' energy: -14.964 flat angles P-C4'-P energy: -11.426 tors. eta vs tors. theta energy: -17.050 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: 4, replica: 7 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -145.959080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.959080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.959080 (E_RNA) where: Base-Base interactions energy: -91.978 where: short stacking energy: -26.597 Base-Backbone interact. energy: 1.450 local terms energy: -55.431421 where: bonds (distance) C4'-P energy: -15.168 bonds (distance) P-C4' energy: -15.085 flat angles C4'-P-C4' energy: -14.702 flat angles P-C4'-P energy: -9.005 tors. eta vs tors. theta energy: -1.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -118.168756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.168756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.168756 (E_RNA) where: Base-Base interactions energy: -58.647 where: short stacking energy: -53.350 Base-Backbone interact. energy: -0.104 local terms energy: -59.417845 where: bonds (distance) C4'-P energy: -11.772 bonds (distance) P-C4' energy: -13.348 flat angles C4'-P-C4' energy: -15.305 flat angles P-C4'-P energy: -6.264 tors. eta vs tors. theta energy: -12.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -111.362806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.362806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.362806 (E_RNA) where: Base-Base interactions energy: -54.407 where: short stacking energy: -51.466 Base-Backbone interact. energy: -0.104 local terms energy: -56.852066 where: bonds (distance) C4'-P energy: -12.542 bonds (distance) P-C4' energy: -10.700 flat angles C4'-P-C4' energy: -13.260 flat angles P-C4'-P energy: -4.714 tors. eta vs tors. theta energy: -15.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -95.567258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.567258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.567258 (E_RNA) where: Base-Base interactions energy: -36.882 where: short stacking energy: -34.786 Base-Backbone interact. energy: -0.036 local terms energy: -58.649756 where: bonds (distance) C4'-P energy: -15.319 bonds (distance) P-C4' energy: -16.939 flat angles C4'-P-C4' energy: -9.572 flat angles P-C4'-P energy: -10.628 tors. eta vs tors. theta energy: -6.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -95.008725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.008725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.008725 (E_RNA) where: Base-Base interactions energy: -37.822 where: short stacking energy: -37.629 Base-Backbone interact. energy: -0.112 local terms energy: -57.075059 where: bonds (distance) C4'-P energy: -13.051 bonds (distance) P-C4' energy: -15.464 flat angles C4'-P-C4' energy: -9.796 flat angles P-C4'-P energy: -7.976 tors. eta vs tors. theta energy: -10.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -79.477065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.477065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.477065 (E_RNA) where: Base-Base interactions energy: -29.613 where: short stacking energy: -24.760 Base-Backbone interact. energy: 0.454 local terms energy: -50.318091 where: bonds (distance) C4'-P energy: -12.500 bonds (distance) P-C4' energy: -16.973 flat angles C4'-P-C4' energy: -13.076 flat angles P-C4'-P energy: -7.032 tors. eta vs tors. theta energy: -0.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -88.540695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.540695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.540695 (E_RNA) where: Base-Base interactions energy: -32.171 where: short stacking energy: -27.202 Base-Backbone interact. energy: -0.034 local terms energy: -56.334896 where: bonds (distance) C4'-P energy: -13.775 bonds (distance) P-C4' energy: -14.023 flat angles C4'-P-C4' energy: -14.402 flat angles P-C4'-P energy: -8.863 tors. eta vs tors. theta energy: -5.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -199.246058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.246058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.246058 (E_RNA) where: Base-Base interactions energy: -120.834 where: short stacking energy: -66.368 Base-Backbone interact. energy: -0.105 local terms energy: -78.306465 where: bonds (distance) C4'-P energy: -14.715 bonds (distance) P-C4' energy: -16.776 flat angles C4'-P-C4' energy: -13.853 flat angles P-C4'-P energy: -12.669 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: 2, replica: 2 ===================================== Write number: 318 Temperature: 0.950000 Total energy: -190.848752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.848752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.848752 (E_RNA) where: Base-Base interactions energy: -128.138 where: short stacking energy: -60.835 Base-Backbone interact. energy: -0.068 local terms energy: -62.642780 where: bonds (distance) C4'-P energy: -13.830 bonds (distance) P-C4' energy: -14.749 flat angles C4'-P-C4' energy: -13.217 flat angles P-C4'-P energy: -10.929 tors. eta vs tors. theta energy: -9.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -187.487439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.487439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.487439 (E_RNA) where: Base-Base interactions energy: -114.415 where: short stacking energy: -65.648 Base-Backbone interact. energy: -0.240 local terms energy: -72.832203 where: bonds (distance) C4'-P energy: -14.119 bonds (distance) P-C4' energy: -17.754 flat angles C4'-P-C4' energy: -15.742 flat angles P-C4'-P energy: -9.033 tors. eta vs tors. theta energy: -16.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -139.397065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.397065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.397065 (E_RNA) where: Base-Base interactions energy: -84.320 where: short stacking energy: -35.081 Base-Backbone interact. energy: -1.116 local terms energy: -53.960505 where: bonds (distance) C4'-P energy: -16.483 bonds (distance) P-C4' energy: -13.728 flat angles C4'-P-C4' energy: -15.452 flat angles P-C4'-P energy: -6.469 tors. eta vs tors. theta energy: -1.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -112.872379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.872379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.872379 (E_RNA) where: Base-Base interactions energy: -55.406 where: short stacking energy: -39.608 Base-Backbone interact. energy: -0.008 local terms energy: -57.457841 where: bonds (distance) C4'-P energy: -11.002 bonds (distance) P-C4' energy: -13.520 flat angles C4'-P-C4' energy: -16.807 flat angles P-C4'-P energy: -6.005 tors. eta vs tors. theta energy: -10.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -98.675904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.675904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.675904 (E_RNA) where: Base-Base interactions energy: -36.278 where: short stacking energy: -36.133 Base-Backbone interact. energy: -0.136 local terms energy: -62.262359 where: bonds (distance) C4'-P energy: -13.289 bonds (distance) P-C4' energy: -14.501 flat angles C4'-P-C4' energy: -14.257 flat angles P-C4'-P energy: -13.186 tors. eta vs tors. theta energy: -7.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -89.177350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.177350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.177350 (E_RNA) where: Base-Base interactions energy: -41.773 where: short stacking energy: -41.773 Base-Backbone interact. energy: -0.120 local terms energy: -47.284199 where: bonds (distance) C4'-P energy: -15.411 bonds (distance) P-C4' energy: -16.209 flat angles C4'-P-C4' energy: -8.961 flat angles P-C4'-P energy: -4.744 tors. eta vs tors. theta energy: -1.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 318 Temperature: 1.250000 Total energy: -83.451370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.451370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.451370 (E_RNA) where: Base-Base interactions energy: -32.141 where: short stacking energy: -29.465 Base-Backbone interact. energy: -0.081 local terms energy: -51.229004 where: bonds (distance) C4'-P energy: -10.600 bonds (distance) P-C4' energy: -12.662 flat angles C4'-P-C4' energy: -16.653 flat angles P-C4'-P energy: -7.718 tors. eta vs tors. theta energy: -3.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -83.126073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.126073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.126073 (E_RNA) where: Base-Base interactions energy: -41.961 where: short stacking energy: -32.779 Base-Backbone interact. energy: -0.361 local terms energy: -40.804269 where: bonds (distance) C4'-P energy: -10.699 bonds (distance) P-C4' energy: -12.018 flat angles C4'-P-C4' energy: -10.956 flat angles P-C4'-P energy: -3.716 tors. eta vs tors. theta energy: -3.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -86.530307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.530307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.530307 (E_RNA) where: Base-Base interactions energy: -29.750 where: short stacking energy: -28.064 Base-Backbone interact. energy: -0.041 local terms energy: -56.740031 where: bonds (distance) C4'-P energy: -13.366 bonds (distance) P-C4' energy: -18.441 flat angles C4'-P-C4' energy: -9.473 flat angles P-C4'-P energy: -10.091 tors. eta vs tors. theta energy: -5.370 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: 6 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -200.549067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.549067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.549067 (E_RNA) where: Base-Base interactions energy: -120.012 where: short stacking energy: -71.152 Base-Backbone interact. energy: -1.296 local terms energy: -79.241018 where: bonds (distance) C4'-P energy: -13.962 bonds (distance) P-C4' energy: -16.932 flat angles C4'-P-C4' energy: -12.802 flat angles P-C4'-P energy: -12.690 tors. eta vs tors. theta energy: -22.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -196.408157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.408157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.408157 (E_RNA) where: Base-Base interactions energy: -129.812 where: short stacking energy: -60.329 Base-Backbone interact. energy: -0.633 local terms energy: -65.963729 where: bonds (distance) C4'-P energy: -14.177 bonds (distance) P-C4' energy: -13.983 flat angles C4'-P-C4' energy: -15.948 flat angles P-C4'-P energy: -9.649 tors. eta vs tors. theta energy: -12.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -186.058231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.058231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.058231 (E_RNA) where: Base-Base interactions energy: -115.198 where: short stacking energy: -69.165 Base-Backbone interact. energy: -0.011 local terms energy: -70.848807 where: bonds (distance) C4'-P energy: -14.840 bonds (distance) P-C4' energy: -12.818 flat angles C4'-P-C4' energy: -14.900 flat angles P-C4'-P energy: -7.397 tors. eta vs tors. theta energy: -20.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -143.620095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.620095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.620095 (E_RNA) where: Base-Base interactions energy: -83.646 where: short stacking energy: -33.496 Base-Backbone interact. energy: -1.180 local terms energy: -58.793620 where: bonds (distance) C4'-P energy: -15.204 bonds (distance) P-C4' energy: -18.647 flat angles C4'-P-C4' energy: -8.901 flat angles P-C4'-P energy: -11.801 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: 5, replica: 4 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -113.300499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.300499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.300499 (E_RNA) where: Base-Base interactions energy: -49.737 where: short stacking energy: -49.737 Base-Backbone interact. energy: -0.085 local terms energy: -63.478167 where: bonds (distance) C4'-P energy: -14.823 bonds (distance) P-C4' energy: -12.734 flat angles C4'-P-C4' energy: -13.403 flat angles P-C4'-P energy: -12.444 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: 6, replica: 3 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -92.035032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.035032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.035032 (E_RNA) where: Base-Base interactions energy: -36.524 where: short stacking energy: -30.360 Base-Backbone interact. energy: -0.102 local terms energy: -55.409006 where: bonds (distance) C4'-P energy: -16.909 bonds (distance) P-C4' energy: -15.386 flat angles C4'-P-C4' energy: -10.861 flat angles P-C4'-P energy: -7.031 tors. eta vs tors. theta energy: -5.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -92.471219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.471219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.471219 (E_RNA) where: Base-Base interactions energy: -39.180 where: short stacking energy: -39.180 Base-Backbone interact. energy: -0.048 local terms energy: -53.242840 where: bonds (distance) C4'-P energy: -13.966 bonds (distance) P-C4' energy: -13.691 flat angles C4'-P-C4' energy: -10.429 flat angles P-C4'-P energy: -6.021 tors. eta vs tors. theta energy: -9.136 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: 9 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -79.617682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.617682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.617682 (E_RNA) where: Base-Base interactions energy: -31.013 where: short stacking energy: -18.970 Base-Backbone interact. energy: -0.041 local terms energy: -48.563345 where: bonds (distance) C4'-P energy: -11.564 bonds (distance) P-C4' energy: -15.762 flat angles C4'-P-C4' energy: -12.713 flat angles P-C4'-P energy: -6.737 tors. eta vs tors. theta energy: -1.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -93.052312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.052312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.052312 (E_RNA) where: Base-Base interactions energy: -45.146 where: short stacking energy: -37.190 Base-Backbone interact. energy: -0.171 local terms energy: -47.735775 where: bonds (distance) C4'-P energy: -10.935 bonds (distance) P-C4' energy: -12.215 flat angles C4'-P-C4' energy: -12.733 flat angles P-C4'-P energy: -7.786 tors. eta vs tors. theta energy: -4.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -90.415763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.415763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.415763 (E_RNA) where: Base-Base interactions energy: -41.320 where: short stacking energy: -41.320 Base-Backbone interact. energy: 1.301 local terms energy: -50.396756 where: bonds (distance) C4'-P energy: -13.304 bonds (distance) P-C4' energy: -7.938 flat angles C4'-P-C4' energy: -15.249 flat angles P-C4'-P energy: -6.780 tors. eta vs tors. theta energy: -7.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -202.446889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.446889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.446889 (E_RNA) where: Base-Base interactions energy: -130.150 where: short stacking energy: -66.561 Base-Backbone interact. energy: -0.056 local terms energy: -72.240240 where: bonds (distance) C4'-P energy: -16.169 bonds (distance) P-C4' energy: -13.499 flat angles C4'-P-C4' energy: -14.342 flat angles P-C4'-P energy: -11.756 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: 6 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -192.158931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.158931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.158931 (E_RNA) where: Base-Base interactions energy: -115.472 where: short stacking energy: -60.010 Base-Backbone interact. energy: -0.431 local terms energy: -76.255835 where: bonds (distance) C4'-P energy: -11.122 bonds (distance) P-C4' energy: -16.173 flat angles C4'-P-C4' energy: -17.222 flat angles P-C4'-P energy: -14.620 tors. eta vs tors. theta energy: -17.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -185.268510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.268510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.268510 (E_RNA) where: Base-Base interactions energy: -111.033 where: short stacking energy: -63.955 Base-Backbone interact. energy: -0.507 local terms energy: -73.728342 where: bonds (distance) C4'-P energy: -13.117 bonds (distance) P-C4' energy: -13.876 flat angles C4'-P-C4' energy: -15.916 flat angles P-C4'-P energy: -12.875 tors. eta vs tors. theta energy: -17.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 320 Temperature: 1.050000 Total energy: -147.555807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.555807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.555807 (E_RNA) where: Base-Base interactions energy: -86.659 where: short stacking energy: -23.675 Base-Backbone interact. energy: -0.384 local terms energy: -60.512866 where: bonds (distance) C4'-P energy: -14.247 bonds (distance) P-C4' energy: -16.126 flat angles C4'-P-C4' energy: -14.524 flat angles P-C4'-P energy: -13.915 tors. eta vs tors. theta energy: -1.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -116.783090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.783090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.783090 (E_RNA) where: Base-Base interactions energy: -60.826 where: short stacking energy: -33.895 Base-Backbone interact. energy: -0.313 local terms energy: -55.644277 where: bonds (distance) C4'-P energy: -13.998 bonds (distance) P-C4' energy: -13.235 flat angles C4'-P-C4' energy: -17.216 flat angles P-C4'-P energy: -7.618 tors. eta vs tors. theta energy: -3.578 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: 4 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -105.290804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.290804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.290804 (E_RNA) where: Base-Base interactions energy: -45.916 where: short stacking energy: -34.450 Base-Backbone interact. energy: -0.109 local terms energy: -59.266005 where: bonds (distance) C4'-P energy: -14.918 bonds (distance) P-C4' energy: -16.473 flat angles C4'-P-C4' energy: -16.691 flat angles P-C4'-P energy: -7.219 tors. eta vs tors. theta energy: -3.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -95.354896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.354896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.354896 (E_RNA) where: Base-Base interactions energy: -45.447 where: short stacking energy: -43.893 Base-Backbone interact. energy: -0.082 local terms energy: -49.825886 where: bonds (distance) C4'-P energy: -9.461 bonds (distance) P-C4' energy: -14.792 flat angles C4'-P-C4' energy: -9.939 flat angles P-C4'-P energy: -9.172 tors. eta vs tors. theta energy: -6.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -80.758662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.758662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.758662 (E_RNA) where: Base-Base interactions energy: -31.766 where: short stacking energy: -27.570 Base-Backbone interact. energy: -0.400 local terms energy: -48.592596 where: bonds (distance) C4'-P energy: -11.411 bonds (distance) P-C4' energy: -14.995 flat angles C4'-P-C4' energy: -12.622 flat angles P-C4'-P energy: -7.814 tors. eta vs tors. theta energy: -1.750 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: 10 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -76.762765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.762765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.762765 (E_RNA) where: Base-Base interactions energy: -30.144 where: short stacking energy: -20.001 Base-Backbone interact. energy: -0.080 local terms energy: -46.538413 where: bonds (distance) C4'-P energy: -10.045 bonds (distance) P-C4' energy: -15.702 flat angles C4'-P-C4' energy: -9.875 flat angles P-C4'-P energy: -6.336 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: 10, replica: 1 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -78.647258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.647258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.647258 (E_RNA) where: Base-Base interactions energy: -24.612 where: short stacking energy: -23.116 Base-Backbone interact. energy: -0.177 local terms energy: -53.858180 where: bonds (distance) C4'-P energy: -12.549 bonds (distance) P-C4' energy: -15.759 flat angles C4'-P-C4' energy: -12.610 flat angles P-C4'-P energy: -5.461 tors. eta vs tors. theta energy: -7.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -192.444030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.444030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.444030 (E_RNA) where: Base-Base interactions energy: -126.820 where: short stacking energy: -66.579 Base-Backbone interact. energy: -0.071 local terms energy: -65.553116 where: bonds (distance) C4'-P energy: -14.971 bonds (distance) P-C4' energy: -15.677 flat angles C4'-P-C4' energy: -11.340 flat angles P-C4'-P energy: -10.728 tors. eta vs tors. theta energy: -12.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -196.197563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.197563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.197563 (E_RNA) where: Base-Base interactions energy: -119.135 where: short stacking energy: -59.020 Base-Backbone interact. energy: -0.074 local terms energy: -76.988590 where: bonds (distance) C4'-P energy: -14.967 bonds (distance) P-C4' energy: -16.424 flat angles C4'-P-C4' energy: -15.333 flat angles P-C4'-P energy: -12.633 tors. eta vs tors. theta energy: -17.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 321 Temperature: 1.000000 Total energy: -187.242483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.242483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.242483 (E_RNA) where: Base-Base interactions energy: -113.132 where: short stacking energy: -63.033 Base-Backbone interact. energy: 0.206 local terms energy: -74.315945 where: bonds (distance) C4'-P energy: -15.602 bonds (distance) P-C4' energy: -16.138 flat angles C4'-P-C4' energy: -17.664 flat angles P-C4'-P energy: -10.123 tors. eta vs tors. theta energy: -14.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -145.766834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.766834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.766834 (E_RNA) where: Base-Base interactions energy: -94.112 where: short stacking energy: -26.525 Base-Backbone interact. energy: -0.173 local terms energy: -51.482426 where: bonds (distance) C4'-P energy: -15.538 bonds (distance) P-C4' energy: -12.290 flat angles C4'-P-C4' energy: -13.747 flat angles P-C4'-P energy: -7.537 tors. eta vs tors. theta energy: -2.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -118.979785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.979785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.979785 (E_RNA) where: Base-Base interactions energy: -57.447 where: short stacking energy: -39.516 Base-Backbone interact. energy: -0.106 local terms energy: -61.427095 where: bonds (distance) C4'-P energy: -16.003 bonds (distance) P-C4' energy: -13.174 flat angles C4'-P-C4' energy: -15.810 flat angles P-C4'-P energy: -8.784 tors. eta vs tors. theta energy: -7.656 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: 4 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -103.914177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.914177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.914177 (E_RNA) where: Base-Base interactions energy: -42.620 where: short stacking energy: -30.836 Base-Backbone interact. energy: -0.127 local terms energy: -61.166723 where: bonds (distance) C4'-P energy: -12.666 bonds (distance) P-C4' energy: -16.322 flat angles C4'-P-C4' energy: -13.591 flat angles P-C4'-P energy: -8.614 tors. eta vs tors. theta energy: -9.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -90.983201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.983201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.983201 (E_RNA) where: Base-Base interactions energy: -36.779 where: short stacking energy: -36.779 Base-Backbone interact. energy: -0.011 local terms energy: -54.193969 where: bonds (distance) C4'-P energy: -14.156 bonds (distance) P-C4' energy: -14.726 flat angles C4'-P-C4' energy: -12.898 flat angles P-C4'-P energy: -7.034 tors. eta vs tors. theta energy: -5.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -82.117734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.117734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.117734 (E_RNA) where: Base-Base interactions energy: -36.455 where: short stacking energy: -22.614 Base-Backbone interact. energy: 0.333 local terms energy: -45.995397 where: bonds (distance) C4'-P energy: -10.621 bonds (distance) P-C4' energy: -13.867 flat angles C4'-P-C4' energy: -12.729 flat angles P-C4'-P energy: -5.423 tors. eta vs tors. theta energy: -3.356 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: 5 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -74.692696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.692696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.692696 (E_RNA) where: Base-Base interactions energy: -35.031 where: short stacking energy: -27.527 Base-Backbone interact. energy: -0.172 local terms energy: -39.490435 where: bonds (distance) C4'-P energy: -14.472 bonds (distance) P-C4' energy: -15.847 flat angles C4'-P-C4' energy: -10.496 flat angles P-C4'-P energy: -4.638 tors. eta vs tors. theta energy: 5.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -77.733273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.733273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.733273 (E_RNA) where: Base-Base interactions energy: -30.738 where: short stacking energy: -25.769 Base-Backbone interact. energy: -0.182 local terms energy: -46.812583 where: bonds (distance) C4'-P energy: -6.342 bonds (distance) P-C4' energy: -11.743 flat angles C4'-P-C4' energy: -12.327 flat angles P-C4'-P energy: -10.218 tors. eta vs tors. theta energy: -6.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -187.396511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.396511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.396511 (E_RNA) where: Base-Base interactions energy: -112.949 where: short stacking energy: -60.286 Base-Backbone interact. energy: -0.652 local terms energy: -73.794884 where: bonds (distance) C4'-P energy: -13.714 bonds (distance) P-C4' energy: -14.113 flat angles C4'-P-C4' energy: -16.138 flat angles P-C4'-P energy: -13.743 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: 2, replica: 8 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -191.905691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.905691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.905691 (E_RNA) where: Base-Base interactions energy: -116.307 where: short stacking energy: -70.102 Base-Backbone interact. energy: -0.027 local terms energy: -75.571811 where: bonds (distance) C4'-P energy: -12.692 bonds (distance) P-C4' energy: -14.624 flat angles C4'-P-C4' energy: -14.947 flat angles P-C4'-P energy: -12.894 tors. eta vs tors. theta energy: -20.416 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: 322 Temperature: 1.000000 Total energy: -191.931804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.931804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.931804 (E_RNA) where: Base-Base interactions energy: -114.275 where: short stacking energy: -67.214 Base-Backbone interact. energy: -0.000 local terms energy: -77.656609 where: bonds (distance) C4'-P energy: -14.529 bonds (distance) P-C4' energy: -15.773 flat angles C4'-P-C4' energy: -14.567 flat angles P-C4'-P energy: -13.763 tors. eta vs tors. theta energy: -19.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 322 Temperature: 1.050000 Total energy: -154.393021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.393021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.393021 (E_RNA) where: Base-Base interactions energy: -97.256 where: short stacking energy: -47.543 Base-Backbone interact. energy: -0.200 local terms energy: -56.936819 where: bonds (distance) C4'-P energy: -10.840 bonds (distance) P-C4' energy: -16.069 flat angles C4'-P-C4' energy: -11.018 flat angles P-C4'-P energy: -11.367 tors. eta vs tors. theta energy: -7.643 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: 3 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -105.224567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.224567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.224567 (E_RNA) where: Base-Base interactions energy: -54.462 where: short stacking energy: -47.951 Base-Backbone interact. energy: -0.174 local terms energy: -50.589362 where: bonds (distance) C4'-P energy: -4.187 bonds (distance) P-C4' energy: -18.132 flat angles C4'-P-C4' energy: -10.192 flat angles P-C4'-P energy: -8.374 tors. eta vs tors. theta energy: -9.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -107.102876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.102876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.102876 (E_RNA) where: Base-Base interactions energy: -48.732 where: short stacking energy: -48.732 Base-Backbone interact. energy: -0.057 local terms energy: -58.314337 where: bonds (distance) C4'-P energy: -7.713 bonds (distance) P-C4' energy: -15.912 flat angles C4'-P-C4' energy: -14.781 flat angles P-C4'-P energy: -6.346 tors. eta vs tors. theta energy: -13.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -93.895486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.895486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.895486 (E_RNA) where: Base-Base interactions energy: -31.763 where: short stacking energy: -31.547 Base-Backbone interact. energy: -0.004 local terms energy: -62.128190 where: bonds (distance) C4'-P energy: -15.386 bonds (distance) P-C4' energy: -16.896 flat angles C4'-P-C4' energy: -12.940 flat angles P-C4'-P energy: -5.738 tors. eta vs tors. theta energy: -11.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -73.249744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.249744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.249744 (E_RNA) where: Base-Base interactions energy: -29.148 where: short stacking energy: -27.094 Base-Backbone interact. energy: -0.263 local terms energy: -43.838331 where: bonds (distance) C4'-P energy: -11.631 bonds (distance) P-C4' energy: -14.312 flat angles C4'-P-C4' energy: -10.353 flat angles P-C4'-P energy: -6.923 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: 9, replica: 1 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -84.576930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.576930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.576930 (E_RNA) where: Base-Base interactions energy: -31.337 where: short stacking energy: -30.345 Base-Backbone interact. energy: 0.430 local terms energy: -53.669724 where: bonds (distance) C4'-P energy: -14.551 bonds (distance) P-C4' energy: -14.385 flat angles C4'-P-C4' energy: -11.913 flat angles P-C4'-P energy: -9.357 tors. eta vs tors. theta energy: -3.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -84.097047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.097047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.097047 (E_RNA) where: Base-Base interactions energy: -25.333 where: short stacking energy: -25.333 Base-Backbone interact. energy: -0.235 local terms energy: -58.528884 where: bonds (distance) C4'-P energy: -16.749 bonds (distance) P-C4' energy: -15.153 flat angles C4'-P-C4' energy: -10.765 flat angles P-C4'-P energy: -9.616 tors. eta vs tors. theta energy: -6.246 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: 6 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -190.469352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.469352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.469352 (E_RNA) where: Base-Base interactions energy: -117.526 where: short stacking energy: -61.539 Base-Backbone interact. energy: -0.023 local terms energy: -72.920215 where: bonds (distance) C4'-P energy: -12.687 bonds (distance) P-C4' energy: -14.879 flat angles C4'-P-C4' energy: -14.421 flat angles P-C4'-P energy: -13.061 tors. eta vs tors. theta energy: -17.872 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: 2, replica: 2 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -191.720504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.720504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.720504 (E_RNA) where: Base-Base interactions energy: -115.022 where: short stacking energy: -74.795 Base-Backbone interact. energy: -0.035 local terms energy: -76.664001 where: bonds (distance) C4'-P energy: -15.029 bonds (distance) P-C4' energy: -17.298 flat angles C4'-P-C4' energy: -15.622 flat angles P-C4'-P energy: -12.009 tors. eta vs tors. theta energy: -16.705 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: 8 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -193.336608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.336608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.336608 (E_RNA) where: Base-Base interactions energy: -115.633 where: short stacking energy: -72.299 Base-Backbone interact. energy: -0.042 local terms energy: -77.661547 where: bonds (distance) C4'-P energy: -16.172 bonds (distance) P-C4' energy: -16.650 flat angles C4'-P-C4' energy: -15.337 flat angles P-C4'-P energy: -12.370 tors. eta vs tors. theta energy: -17.133 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: 7 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -152.312512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.312512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.312512 (E_RNA) where: Base-Base interactions energy: -84.364 where: short stacking energy: -50.635 Base-Backbone interact. energy: -0.218 local terms energy: -67.730569 where: bonds (distance) C4'-P energy: -13.090 bonds (distance) P-C4' energy: -12.993 flat angles C4'-P-C4' energy: -15.970 flat angles P-C4'-P energy: -10.887 tors. eta vs tors. theta energy: -14.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -100.007064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.007064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.007064 (E_RNA) where: Base-Base interactions energy: -43.338 where: short stacking energy: -38.549 Base-Backbone interact. energy: -0.238 local terms energy: -56.431649 where: bonds (distance) C4'-P energy: -9.197 bonds (distance) P-C4' energy: -11.735 flat angles C4'-P-C4' energy: -17.529 flat angles P-C4'-P energy: -11.409 tors. eta vs tors. theta energy: -6.561 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: 4 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -92.719799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.719799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.719799 (E_RNA) where: Base-Base interactions energy: -35.124 where: short stacking energy: -32.272 Base-Backbone interact. energy: 0.101 local terms energy: -57.696879 where: bonds (distance) C4'-P energy: -14.132 bonds (distance) P-C4' energy: -10.983 flat angles C4'-P-C4' energy: -13.943 flat angles P-C4'-P energy: -11.164 tors. eta vs tors. theta energy: -7.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -102.673786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.673786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.673786 (E_RNA) where: Base-Base interactions energy: -45.049 where: short stacking energy: -35.189 Base-Backbone interact. energy: -0.783 local terms energy: -56.841493 where: bonds (distance) C4'-P energy: -13.084 bonds (distance) P-C4' energy: -15.445 flat angles C4'-P-C4' energy: -13.454 flat angles P-C4'-P energy: -11.203 tors. eta vs tors. theta energy: -3.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -94.818022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.818022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.818022 (E_RNA) where: Base-Base interactions energy: -50.037 where: short stacking energy: -29.406 Base-Backbone interact. energy: -0.048 local terms energy: -44.733652 where: bonds (distance) C4'-P energy: -14.545 bonds (distance) P-C4' energy: -9.246 flat angles C4'-P-C4' energy: -12.325 flat angles P-C4'-P energy: -8.995 tors. eta vs tors. theta energy: 0.377 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: 9 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -78.104922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.104922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.104922 (E_RNA) where: Base-Base interactions energy: -28.239 where: short stacking energy: -26.387 Base-Backbone interact. energy: -0.510 local terms energy: -49.356526 where: bonds (distance) C4'-P energy: -9.738 bonds (distance) P-C4' energy: -16.389 flat angles C4'-P-C4' energy: -15.785 flat angles P-C4'-P energy: -4.906 tors. eta vs tors. theta energy: -2.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -85.839893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.839893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.839893 (E_RNA) where: Base-Base interactions energy: -36.382 where: short stacking energy: -22.822 Base-Backbone interact. energy: 1.188 local terms energy: -50.646119 where: bonds (distance) C4'-P energy: -13.183 bonds (distance) P-C4' energy: -16.442 flat angles C4'-P-C4' energy: -12.599 flat angles P-C4'-P energy: -8.347 tors. eta vs tors. theta energy: -0.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -182.059647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.059647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.059647 (E_RNA) where: Base-Base interactions energy: -112.397 where: short stacking energy: -65.694 Base-Backbone interact. energy: -0.300 local terms energy: -69.362578 where: bonds (distance) C4'-P energy: -13.072 bonds (distance) P-C4' energy: -16.721 flat angles C4'-P-C4' energy: -12.086 flat angles P-C4'-P energy: -11.252 tors. eta vs tors. theta energy: -16.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -190.411979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.411979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.411979 (E_RNA) where: Base-Base interactions energy: -110.553 where: short stacking energy: -58.094 Base-Backbone interact. energy: -0.006 local terms energy: -79.852595 where: bonds (distance) C4'-P energy: -15.961 bonds (distance) P-C4' energy: -18.870 flat angles C4'-P-C4' energy: -16.796 flat angles P-C4'-P energy: -10.098 tors. eta vs tors. theta energy: -18.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -179.094983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.094983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.094983 (E_RNA) where: Base-Base interactions energy: -106.119 where: short stacking energy: -59.952 Base-Backbone interact. energy: -0.087 local terms energy: -72.889173 where: bonds (distance) C4'-P energy: -17.025 bonds (distance) P-C4' energy: -15.135 flat angles C4'-P-C4' energy: -13.135 flat angles P-C4'-P energy: -13.181 tors. eta vs tors. theta energy: -14.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -154.249146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.249146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.249146 (E_RNA) where: Base-Base interactions energy: -99.011 where: short stacking energy: -46.228 Base-Backbone interact. energy: 0.553 local terms energy: -55.791246 where: bonds (distance) C4'-P energy: -14.948 bonds (distance) P-C4' energy: -9.495 flat angles C4'-P-C4' energy: -13.750 flat angles P-C4'-P energy: -6.815 tors. eta vs tors. theta energy: -10.785 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: 4 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -107.772501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.772501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.772501 (E_RNA) where: Base-Base interactions energy: -45.209 where: short stacking energy: -45.209 Base-Backbone interact. energy: -0.008 local terms energy: -62.555638 where: bonds (distance) C4'-P energy: -12.676 bonds (distance) P-C4' energy: -14.971 flat angles C4'-P-C4' energy: -15.136 flat angles P-C4'-P energy: -9.560 tors. eta vs tors. theta energy: -10.213 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: 3 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -98.299658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.299658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.299658 (E_RNA) where: Base-Base interactions energy: -40.441 where: short stacking energy: -35.530 Base-Backbone interact. energy: 0.422 local terms energy: -58.281340 where: bonds (distance) C4'-P energy: -15.994 bonds (distance) P-C4' energy: -15.060 flat angles C4'-P-C4' energy: -17.617 flat angles P-C4'-P energy: -7.378 tors. eta vs tors. theta energy: -2.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -104.091630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.091630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.091630 (E_RNA) where: Base-Base interactions energy: -56.683 where: short stacking energy: -32.473 Base-Backbone interact. energy: -0.323 local terms energy: -47.084965 where: bonds (distance) C4'-P energy: -12.078 bonds (distance) P-C4' energy: -11.768 flat angles C4'-P-C4' energy: -13.616 flat angles P-C4'-P energy: -5.720 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: 8, replica: 10 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -83.080136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.080136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.080136 (E_RNA) where: Base-Base interactions energy: -31.129 where: short stacking energy: -29.367 Base-Backbone interact. energy: -0.150 local terms energy: -51.801462 where: bonds (distance) C4'-P energy: -13.950 bonds (distance) P-C4' energy: -14.889 flat angles C4'-P-C4' energy: -10.261 flat angles P-C4'-P energy: -5.770 tors. eta vs tors. theta energy: -6.932 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: 9, replica: 9 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -74.573438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.573438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.573438 (E_RNA) where: Base-Base interactions energy: -22.798 where: short stacking energy: -10.778 Base-Backbone interact. energy: 1.402 local terms energy: -53.177322 where: bonds (distance) C4'-P energy: -15.924 bonds (distance) P-C4' energy: -16.925 flat angles C4'-P-C4' energy: -11.236 flat angles P-C4'-P energy: -9.954 tors. eta vs tors. theta energy: 0.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -76.603003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.603003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.603003 (E_RNA) where: Base-Base interactions energy: -32.280 where: short stacking energy: -30.802 Base-Backbone interact. energy: -0.291 local terms energy: -44.031797 where: bonds (distance) C4'-P energy: -14.894 bonds (distance) P-C4' energy: -10.119 flat angles C4'-P-C4' energy: -11.653 flat angles P-C4'-P energy: -7.651 tors. eta vs tors. theta energy: 0.285 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: 1, replica: 6 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -191.515790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.515790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.515790 (E_RNA) where: Base-Base interactions energy: -116.763 where: short stacking energy: -66.366 Base-Backbone interact. energy: -0.165 local terms energy: -74.587878 where: bonds (distance) C4'-P energy: -14.230 bonds (distance) P-C4' energy: -17.731 flat angles C4'-P-C4' energy: -13.598 flat angles P-C4'-P energy: -11.007 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: 2, replica: 2 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -186.866722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.866722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.866722 (E_RNA) where: Base-Base interactions energy: -120.023 where: short stacking energy: -62.520 Base-Backbone interact. energy: -0.331 local terms energy: -66.513087 where: bonds (distance) C4'-P energy: -12.277 bonds (distance) P-C4' energy: -14.912 flat angles C4'-P-C4' energy: -14.348 flat angles P-C4'-P energy: -9.601 tors. eta vs tors. theta energy: -15.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -180.207932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.207932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.207932 (E_RNA) where: Base-Base interactions energy: -103.238 where: short stacking energy: -63.607 Base-Backbone interact. energy: -0.081 local terms energy: -76.889065 where: bonds (distance) C4'-P energy: -14.699 bonds (distance) P-C4' energy: -15.047 flat angles C4'-P-C4' energy: -16.532 flat angles P-C4'-P energy: -12.779 tors. eta vs tors. theta energy: -17.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -160.655775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.655775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.655775 (E_RNA) where: Base-Base interactions energy: -88.401 where: short stacking energy: -55.081 Base-Backbone interact. energy: -0.098 local terms energy: -72.157433 where: bonds (distance) C4'-P energy: -12.647 bonds (distance) P-C4' energy: -14.388 flat angles C4'-P-C4' energy: -17.051 flat angles P-C4'-P energy: -13.683 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: 5, replica: 4 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -116.995509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.995509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.995509 (E_RNA) where: Base-Base interactions energy: -56.693 where: short stacking energy: -56.693 Base-Backbone interact. energy: 0.084 local terms energy: -60.386188 where: bonds (distance) C4'-P energy: -14.462 bonds (distance) P-C4' energy: -14.869 flat angles C4'-P-C4' energy: -12.301 flat angles P-C4'-P energy: -7.804 tors. eta vs tors. theta energy: -10.951 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: 1 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -115.952802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.952802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.952802 (E_RNA) where: Base-Base interactions energy: -62.334 where: short stacking energy: -45.501 Base-Backbone interact. energy: -1.293 local terms energy: -52.326195 where: bonds (distance) C4'-P energy: -15.088 bonds (distance) P-C4' energy: -5.245 flat angles C4'-P-C4' energy: -13.800 flat angles P-C4'-P energy: -9.559 tors. eta vs tors. theta energy: -8.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -88.388963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.388963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.388963 (E_RNA) where: Base-Base interactions energy: -44.214 where: short stacking energy: -32.385 Base-Backbone interact. energy: -0.071 local terms energy: -44.103985 where: bonds (distance) C4'-P energy: -12.396 bonds (distance) P-C4' energy: -12.276 flat angles C4'-P-C4' energy: -11.374 flat angles P-C4'-P energy: -8.593 tors. eta vs tors. theta energy: 0.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -84.856003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.856003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.856003 (E_RNA) where: Base-Base interactions energy: -39.358 where: short stacking energy: -34.867 Base-Backbone interact. energy: -0.210 local terms energy: -45.287839 where: bonds (distance) C4'-P energy: -9.416 bonds (distance) P-C4' energy: -11.419 flat angles C4'-P-C4' energy: -13.261 flat angles P-C4'-P energy: -5.775 tors. eta vs tors. theta energy: -5.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -87.940708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.940708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.940708 (E_RNA) where: Base-Base interactions energy: -31.392 where: short stacking energy: -23.112 Base-Backbone interact. energy: 0.086 local terms energy: -56.634379 where: bonds (distance) C4'-P energy: -15.970 bonds (distance) P-C4' energy: -18.469 flat angles C4'-P-C4' energy: -13.159 flat angles P-C4'-P energy: -7.927 tors. eta vs tors. theta energy: -1.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -75.452896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.452896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.452896 (E_RNA) where: Base-Base interactions energy: -26.307 where: short stacking energy: -19.436 Base-Backbone interact. energy: -1.089 local terms energy: -48.056571 where: bonds (distance) C4'-P energy: -12.007 bonds (distance) P-C4' energy: -15.782 flat angles C4'-P-C4' energy: -15.659 flat angles P-C4'-P energy: -6.512 tors. eta vs tors. theta energy: 1.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -193.236839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.236839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.236839 (E_RNA) where: Base-Base interactions energy: -119.261 where: short stacking energy: -64.664 Base-Backbone interact. energy: -0.025 local terms energy: -73.951617 where: bonds (distance) C4'-P energy: -12.468 bonds (distance) P-C4' energy: -15.722 flat angles C4'-P-C4' energy: -14.696 flat angles P-C4'-P energy: -12.063 tors. eta vs tors. theta energy: -19.003 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: 2, replica: 6 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -191.338402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.338402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.338402 (E_RNA) where: Base-Base interactions energy: -115.268 where: short stacking energy: -64.340 Base-Backbone interact. energy: -0.018 local terms energy: -76.052990 where: bonds (distance) C4'-P energy: -16.358 bonds (distance) P-C4' energy: -15.574 flat angles C4'-P-C4' energy: -15.815 flat angles P-C4'-P energy: -11.195 tors. eta vs tors. theta energy: -17.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -168.344654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.344654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.344654 (E_RNA) where: Base-Base interactions energy: -103.198 where: short stacking energy: -48.012 Base-Backbone interact. energy: -0.024 local terms energy: -65.122277 where: bonds (distance) C4'-P energy: -15.795 bonds (distance) P-C4' energy: -17.249 flat angles C4'-P-C4' energy: -13.369 flat angles P-C4'-P energy: -8.036 tors. eta vs tors. theta energy: -10.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -184.114104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.114104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.114104 (E_RNA) where: Base-Base interactions energy: -114.716 where: short stacking energy: -68.123 Base-Backbone interact. energy: -0.004 local terms energy: -69.393702 where: bonds (distance) C4'-P energy: -13.312 bonds (distance) P-C4' energy: -12.842 flat angles C4'-P-C4' energy: -16.195 flat angles P-C4'-P energy: -10.259 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: 4 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -103.004393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.004393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.004393 (E_RNA) where: Base-Base interactions energy: -37.651 where: short stacking energy: -37.455 Base-Backbone interact. energy: 1.688 local terms energy: -67.041221 where: bonds (distance) C4'-P energy: -13.911 bonds (distance) P-C4' energy: -18.147 flat angles C4'-P-C4' energy: -15.993 flat angles P-C4'-P energy: -12.544 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: 6, replica: 1 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -138.145277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.145277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.145277 (E_RNA) where: Base-Base interactions energy: -77.637 where: short stacking energy: -47.471 Base-Backbone interact. energy: -1.986 local terms energy: -58.522019 where: bonds (distance) C4'-P energy: -12.802 bonds (distance) P-C4' energy: -14.611 flat angles C4'-P-C4' energy: -16.678 flat angles P-C4'-P energy: -8.208 tors. eta vs tors. theta energy: -6.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -91.977393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.977393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.977393 (E_RNA) where: Base-Base interactions energy: -34.312 where: short stacking energy: -31.637 Base-Backbone interact. energy: -0.134 local terms energy: -57.531842 where: bonds (distance) C4'-P energy: -12.836 bonds (distance) P-C4' energy: -13.019 flat angles C4'-P-C4' energy: -14.650 flat angles P-C4'-P energy: -7.853 tors. eta vs tors. theta energy: -9.174 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: 3 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -86.971396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.971396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.971396 (E_RNA) where: Base-Base interactions energy: -40.817 where: short stacking energy: -30.313 Base-Backbone interact. energy: -0.383 local terms energy: -45.771471 where: bonds (distance) C4'-P energy: -13.934 bonds (distance) P-C4' energy: -14.980 flat angles C4'-P-C4' energy: -7.440 flat angles P-C4'-P energy: -7.836 tors. eta vs tors. theta energy: -1.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -88.518064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.518064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.518064 (E_RNA) where: Base-Base interactions energy: -33.948 where: short stacking energy: -29.392 Base-Backbone interact. energy: -0.160 local terms energy: -54.409779 where: bonds (distance) C4'-P energy: -11.933 bonds (distance) P-C4' energy: -17.022 flat angles C4'-P-C4' energy: -12.603 flat angles P-C4'-P energy: -8.216 tors. eta vs tors. theta energy: -4.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -80.092230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.092230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.092230 (E_RNA) where: Base-Base interactions energy: -43.805 where: short stacking energy: -18.995 Base-Backbone interact. energy: -0.046 local terms energy: -36.241789 where: bonds (distance) C4'-P energy: -10.187 bonds (distance) P-C4' energy: -10.652 flat angles C4'-P-C4' energy: -8.809 flat angles P-C4'-P energy: -9.209 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: 2 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -206.680019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.680019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.680019 (E_RNA) where: Base-Base interactions energy: -125.282 where: short stacking energy: -74.080 Base-Backbone interact. energy: -0.003 local terms energy: -81.395170 where: bonds (distance) C4'-P energy: -15.101 bonds (distance) P-C4' energy: -16.063 flat angles C4'-P-C4' energy: -17.730 flat angles P-C4'-P energy: -11.070 tors. eta vs tors. theta energy: -21.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 327 Temperature: 0.950000 Total energy: -171.847454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.847454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.847454 (E_RNA) where: Base-Base interactions energy: -102.895 where: short stacking energy: -60.362 Base-Backbone interact. energy: -0.032 local terms energy: -68.919926 where: bonds (distance) C4'-P energy: -16.051 bonds (distance) P-C4' energy: -12.349 flat angles C4'-P-C4' energy: -10.825 flat angles P-C4'-P energy: -11.876 tors. eta vs tors. theta energy: -17.819 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: 6 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -181.566530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.566530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.566530 (E_RNA) where: Base-Base interactions energy: -109.956 where: short stacking energy: -58.153 Base-Backbone interact. energy: -0.050 local terms energy: -71.561075 where: bonds (distance) C4'-P energy: -13.847 bonds (distance) P-C4' energy: -16.790 flat angles C4'-P-C4' energy: -17.261 flat angles P-C4'-P energy: -9.351 tors. eta vs tors. theta energy: -14.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -115.769774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.769774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.769774 (E_RNA) where: Base-Base interactions energy: -50.401 where: short stacking energy: -38.761 Base-Backbone interact. energy: -0.247 local terms energy: -65.122195 where: bonds (distance) C4'-P energy: -17.229 bonds (distance) P-C4' energy: -17.072 flat angles C4'-P-C4' energy: -15.734 flat angles P-C4'-P energy: -7.497 tors. eta vs tors. theta energy: -7.589 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: 8 ===================================== Write number: 327 Temperature: 1.100000 Total energy: -127.808083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.808083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.808083 (E_RNA) where: Base-Base interactions energy: -60.322 where: short stacking energy: -43.365 Base-Backbone interact. energy: -1.220 local terms energy: -66.265570 where: bonds (distance) C4'-P energy: -16.511 bonds (distance) P-C4' energy: -16.406 flat angles C4'-P-C4' energy: -14.458 flat angles P-C4'-P energy: -8.051 tors. eta vs tors. theta energy: -10.840 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: 9 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -93.366995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.366995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.366995 (E_RNA) where: Base-Base interactions energy: -38.805 where: short stacking energy: -36.034 Base-Backbone interact. energy: -0.553 local terms energy: -54.008809 where: bonds (distance) C4'-P energy: -13.515 bonds (distance) P-C4' energy: -12.009 flat angles C4'-P-C4' energy: -14.231 flat angles P-C4'-P energy: -11.162 tors. eta vs tors. theta energy: -3.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -103.372458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.372458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.372458 (E_RNA) where: Base-Base interactions energy: -54.432 where: short stacking energy: -50.870 Base-Backbone interact. energy: 0.027 local terms energy: -48.967744 where: bonds (distance) C4'-P energy: -10.729 bonds (distance) P-C4' energy: -15.029 flat angles C4'-P-C4' energy: -13.133 flat angles P-C4'-P energy: -1.249 tors. eta vs tors. theta energy: -8.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -94.557004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.557004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.557004 (E_RNA) where: Base-Base interactions energy: -51.115 where: short stacking energy: -32.634 Base-Backbone interact. energy: -0.267 local terms energy: -43.175191 where: bonds (distance) C4'-P energy: -14.430 bonds (distance) P-C4' energy: -8.755 flat angles C4'-P-C4' energy: -11.558 flat angles P-C4'-P energy: -1.464 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: 9, replica: 3 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -94.503647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.503647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.503647 (E_RNA) where: Base-Base interactions energy: -36.484 where: short stacking energy: -36.484 Base-Backbone interact. energy: -0.007 local terms energy: -58.011917 where: bonds (distance) C4'-P energy: -16.106 bonds (distance) P-C4' energy: -14.207 flat angles C4'-P-C4' energy: -15.643 flat angles P-C4'-P energy: -5.538 tors. eta vs tors. theta energy: -6.518 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: 10, replica: 10 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -80.498406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.498406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.498406 (E_RNA) where: Base-Base interactions energy: -43.768 where: short stacking energy: -29.946 Base-Backbone interact. energy: -0.364 local terms energy: -36.366599 where: bonds (distance) C4'-P energy: -11.212 bonds (distance) P-C4' energy: -9.676 flat angles C4'-P-C4' energy: -12.198 flat angles P-C4'-P energy: -3.494 tors. eta vs tors. theta energy: 0.212 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: 1, replica: 2 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -194.654103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.654103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.654103 (E_RNA) where: Base-Base interactions energy: -122.031 where: short stacking energy: -71.516 Base-Backbone interact. energy: -0.002 local terms energy: -72.621932 where: bonds (distance) C4'-P energy: -12.998 bonds (distance) P-C4' energy: -17.290 flat angles C4'-P-C4' energy: -15.411 flat angles P-C4'-P energy: -8.197 tors. eta vs tors. theta energy: -18.725 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: 7 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -185.314350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.314350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.314350 (E_RNA) where: Base-Base interactions energy: -111.803 where: short stacking energy: -65.889 Base-Backbone interact. energy: -0.005 local terms energy: -73.506492 where: bonds (distance) C4'-P energy: -15.977 bonds (distance) P-C4' energy: -14.606 flat angles C4'-P-C4' energy: -14.007 flat angles P-C4'-P energy: -8.905 tors. eta vs tors. theta energy: -20.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -191.348180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.348180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.348180 (E_RNA) where: Base-Base interactions energy: -119.551 where: short stacking energy: -74.242 Base-Backbone interact. energy: -0.003 local terms energy: -71.793874 where: bonds (distance) C4'-P energy: -13.325 bonds (distance) P-C4' energy: -9.626 flat angles C4'-P-C4' energy: -16.560 flat angles P-C4'-P energy: -11.608 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: 4, replica: 4 ===================================== Write number: 328 Temperature: 1.050000 Total energy: -103.105675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.105675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.105675 (E_RNA) where: Base-Base interactions energy: -43.212 where: short stacking energy: -43.212 Base-Backbone interact. energy: -0.216 local terms energy: -59.677009 where: bonds (distance) C4'-P energy: -12.517 bonds (distance) P-C4' energy: -15.492 flat angles C4'-P-C4' energy: -14.796 flat angles P-C4'-P energy: -10.537 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: 5, replica: 8 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -114.540757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.540757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.540757 (E_RNA) where: Base-Base interactions energy: -55.274 where: short stacking energy: -43.444 Base-Backbone interact. energy: -0.095 local terms energy: -59.172025 where: bonds (distance) C4'-P energy: -12.125 bonds (distance) P-C4' energy: -12.144 flat angles C4'-P-C4' energy: -15.991 flat angles P-C4'-P energy: -8.440 tors. eta vs tors. theta energy: -10.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -91.147231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.147231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.147231 (E_RNA) where: Base-Base interactions energy: -46.970 where: short stacking energy: -41.667 Base-Backbone interact. energy: -0.238 local terms energy: -43.939320 where: bonds (distance) C4'-P energy: -11.343 bonds (distance) P-C4' energy: -17.464 flat angles C4'-P-C4' energy: -10.829 flat angles P-C4'-P energy: 0.278 tors. eta vs tors. theta energy: -4.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -99.167200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.167200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.167200 (E_RNA) where: Base-Base interactions energy: -50.987 where: short stacking energy: -35.206 Base-Backbone interact. energy: -0.088 local terms energy: -48.091715 where: bonds (distance) C4'-P energy: -12.193 bonds (distance) P-C4' energy: -13.684 flat angles C4'-P-C4' energy: -10.017 flat angles P-C4'-P energy: -7.971 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: 8, replica: 5 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -89.519284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.519284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.519284 (E_RNA) where: Base-Base interactions energy: -38.731 where: short stacking energy: -34.824 Base-Backbone interact. energy: -0.004 local terms energy: -50.784536 where: bonds (distance) C4'-P energy: -15.593 bonds (distance) P-C4' energy: -13.591 flat angles C4'-P-C4' energy: -12.286 flat angles P-C4'-P energy: -4.011 tors. eta vs tors. theta energy: -5.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -80.549609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.549609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.549609 (E_RNA) where: Base-Base interactions energy: -27.877 where: short stacking energy: -26.688 Base-Backbone interact. energy: -0.041 local terms energy: -52.631604 where: bonds (distance) C4'-P energy: -11.879 bonds (distance) P-C4' energy: -14.383 flat angles C4'-P-C4' energy: -13.202 flat angles P-C4'-P energy: -6.547 tors. eta vs tors. theta energy: -6.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -82.732491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.732491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.732491 (E_RNA) where: Base-Base interactions energy: -33.488 where: short stacking energy: -33.488 Base-Backbone interact. energy: -0.099 local terms energy: -49.145058 where: bonds (distance) C4'-P energy: -12.927 bonds (distance) P-C4' energy: -13.287 flat angles C4'-P-C4' energy: -12.059 flat angles P-C4'-P energy: -7.412 tors. eta vs tors. theta energy: -3.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -189.962489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.962489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.962489 (E_RNA) where: Base-Base interactions energy: -111.196 where: short stacking energy: -66.073 Base-Backbone interact. energy: -0.001 local terms energy: -78.765450 where: bonds (distance) C4'-P energy: -15.800 bonds (distance) P-C4' energy: -16.059 flat angles C4'-P-C4' energy: -16.494 flat angles P-C4'-P energy: -10.535 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: 2, replica: 6 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -198.827836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.827836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.827836 (E_RNA) where: Base-Base interactions energy: -118.841 where: short stacking energy: -60.982 Base-Backbone interact. energy: -0.030 local terms energy: -79.957317 where: bonds (distance) C4'-P energy: -15.774 bonds (distance) P-C4' energy: -16.256 flat angles C4'-P-C4' energy: -16.177 flat angles P-C4'-P energy: -12.210 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: 3, replica: 7 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -178.171539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.171539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.171539 (E_RNA) where: Base-Base interactions energy: -103.787 where: short stacking energy: -64.961 Base-Backbone interact. energy: 1.422 local terms energy: -75.806613 where: bonds (distance) C4'-P energy: -13.519 bonds (distance) P-C4' energy: -14.377 flat angles C4'-P-C4' energy: -15.178 flat angles P-C4'-P energy: -12.603 tors. eta vs tors. theta energy: -20.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -120.175683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.175683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.175683 (E_RNA) where: Base-Base interactions energy: -49.934 where: short stacking energy: -44.447 Base-Backbone interact. energy: -0.023 local terms energy: -70.218328 where: bonds (distance) C4'-P energy: -17.088 bonds (distance) P-C4' energy: -12.488 flat angles C4'-P-C4' energy: -18.000 flat angles P-C4'-P energy: -7.276 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: 5, replica: 4 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -102.100959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.100959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.100959 (E_RNA) where: Base-Base interactions energy: -37.367 where: short stacking energy: -37.367 Base-Backbone interact. energy: -0.105 local terms energy: -64.629746 where: bonds (distance) C4'-P energy: -15.924 bonds (distance) P-C4' energy: -17.383 flat angles C4'-P-C4' energy: -12.990 flat angles P-C4'-P energy: -9.527 tors. eta vs tors. theta energy: -8.805 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: 6, replica: 9 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -114.612911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.612911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.612911 (E_RNA) where: Base-Base interactions energy: -52.289 where: short stacking energy: -36.216 Base-Backbone interact. energy: -0.680 local terms energy: -61.643937 where: bonds (distance) C4'-P energy: -13.477 bonds (distance) P-C4' energy: -16.685 flat angles C4'-P-C4' energy: -14.771 flat angles P-C4'-P energy: -10.961 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: 1 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -91.921048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.921048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.921048 (E_RNA) where: Base-Base interactions energy: -44.510 where: short stacking energy: -35.870 Base-Backbone interact. energy: -0.531 local terms energy: -46.880889 where: bonds (distance) C4'-P energy: -13.238 bonds (distance) P-C4' energy: -14.127 flat angles C4'-P-C4' energy: -9.747 flat angles P-C4'-P energy: -7.815 tors. eta vs tors. theta energy: -1.954 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: 10 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -97.190771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.190771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.190771 (E_RNA) where: Base-Base interactions energy: -37.894 where: short stacking energy: -26.835 Base-Backbone interact. energy: -0.436 local terms energy: -58.860715 where: bonds (distance) C4'-P energy: -16.624 bonds (distance) P-C4' energy: -14.836 flat angles C4'-P-C4' energy: -15.980 flat angles P-C4'-P energy: -8.431 tors. eta vs tors. theta energy: -2.990 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: 9, replica: 5 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -78.797097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.797097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.797097 (E_RNA) where: Base-Base interactions energy: -31.486 where: short stacking energy: -31.486 Base-Backbone interact. energy: -0.177 local terms energy: -47.134326 where: bonds (distance) C4'-P energy: -9.992 bonds (distance) P-C4' energy: -15.462 flat angles C4'-P-C4' energy: -9.770 flat angles P-C4'-P energy: -7.284 tors. eta vs tors. theta energy: -4.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -78.873706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.873706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.873706 (E_RNA) where: Base-Base interactions energy: -41.484 where: short stacking energy: -25.395 Base-Backbone interact. energy: -0.146 local terms energy: -37.243341 where: bonds (distance) C4'-P energy: -13.138 bonds (distance) P-C4' energy: -15.313 flat angles C4'-P-C4' energy: -4.586 flat angles P-C4'-P energy: -5.104 tors. eta vs tors. theta energy: 0.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -200.713102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.713102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.713102 (E_RNA) where: Base-Base interactions energy: -124.334 where: short stacking energy: -70.197 Base-Backbone interact. energy: -0.183 local terms energy: -76.195620 where: bonds (distance) C4'-P energy: -15.209 bonds (distance) P-C4' energy: -15.529 flat angles C4'-P-C4' energy: -10.929 flat angles P-C4'-P energy: -15.071 tors. eta vs tors. theta energy: -19.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 330 Temperature: 0.950000 Total energy: -185.952699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.952699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.952699 (E_RNA) where: Base-Base interactions energy: -110.246 where: short stacking energy: -60.842 Base-Backbone interact. energy: -0.049 local terms energy: -75.657563 where: bonds (distance) C4'-P energy: -12.128 bonds (distance) P-C4' energy: -16.203 flat angles C4'-P-C4' energy: -15.461 flat angles P-C4'-P energy: -13.708 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: 3, replica: 8 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -119.464150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.464150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.464150 (E_RNA) where: Base-Base interactions energy: -55.446 where: short stacking energy: -43.164 Base-Backbone interact. energy: -0.052 local terms energy: -63.966069 where: bonds (distance) C4'-P energy: -12.795 bonds (distance) P-C4' energy: -12.331 flat angles C4'-P-C4' energy: -14.909 flat angles P-C4'-P energy: -13.460 tors. eta vs tors. theta energy: -10.471 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: 7 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -167.314658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.314658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.314658 (E_RNA) where: Base-Base interactions energy: -102.320 where: short stacking energy: -51.358 Base-Backbone interact. energy: -0.115 local terms energy: -64.879386 where: bonds (distance) C4'-P energy: -14.086 bonds (distance) P-C4' energy: -16.768 flat angles C4'-P-C4' energy: -16.922 flat angles P-C4'-P energy: -4.699 tors. eta vs tors. theta energy: -12.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -104.862593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.862593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.862593 (E_RNA) where: Base-Base interactions energy: -50.030 where: short stacking energy: -41.684 Base-Backbone interact. energy: 0.078 local terms energy: -54.910712 where: bonds (distance) C4'-P energy: -9.805 bonds (distance) P-C4' energy: -16.110 flat angles C4'-P-C4' energy: -14.643 flat angles P-C4'-P energy: -6.325 tors. eta vs tors. theta energy: -8.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -94.483661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.483661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.483661 (E_RNA) where: Base-Base interactions energy: -44.031 where: short stacking energy: -44.031 Base-Backbone interact. energy: 0.517 local terms energy: -50.970163 where: bonds (distance) C4'-P energy: -13.689 bonds (distance) P-C4' energy: -13.713 flat angles C4'-P-C4' energy: -10.827 flat angles P-C4'-P energy: -5.431 tors. eta vs tors. theta energy: -7.309 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: 7, replica: 1 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -88.058987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.058987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.058987 (E_RNA) where: Base-Base interactions energy: -27.508 where: short stacking energy: -27.508 Base-Backbone interact. energy: -0.198 local terms energy: -60.352901 where: bonds (distance) C4'-P energy: -15.485 bonds (distance) P-C4' energy: -14.798 flat angles C4'-P-C4' energy: -16.217 flat angles P-C4'-P energy: -9.686 tors. eta vs tors. theta energy: -4.167 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: 10 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -92.615901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.615901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.615901 (E_RNA) where: Base-Base interactions energy: -41.902 where: short stacking energy: -41.902 Base-Backbone interact. energy: -0.028 local terms energy: -50.685749 where: bonds (distance) C4'-P energy: -14.228 bonds (distance) P-C4' energy: -11.367 flat angles C4'-P-C4' energy: -12.351 flat angles P-C4'-P energy: -4.829 tors. eta vs tors. theta energy: -7.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -79.185281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.185281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.185281 (E_RNA) where: Base-Base interactions energy: -22.371 where: short stacking energy: -22.074 Base-Backbone interact. energy: -0.426 local terms energy: -56.389039 where: bonds (distance) C4'-P energy: -13.623 bonds (distance) P-C4' energy: -13.747 flat angles C4'-P-C4' energy: -10.806 flat angles P-C4'-P energy: -11.751 tors. eta vs tors. theta energy: -6.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -74.703535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.703535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.703535 (E_RNA) where: Base-Base interactions energy: -29.197 where: short stacking energy: -29.136 Base-Backbone interact. energy: -0.075 local terms energy: -45.431377 where: bonds (distance) C4'-P energy: -16.093 bonds (distance) P-C4' energy: -7.436 flat angles C4'-P-C4' energy: -13.324 flat angles P-C4'-P energy: -5.638 tors. eta vs tors. theta energy: -2.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -207.771252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.771252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.771252 (E_RNA) where: Base-Base interactions energy: -127.549 where: short stacking energy: -73.566 Base-Backbone interact. energy: -0.341 local terms energy: -79.881423 where: bonds (distance) C4'-P energy: -11.709 bonds (distance) P-C4' energy: -15.007 flat angles C4'-P-C4' energy: -17.814 flat angles P-C4'-P energy: -11.644 tors. eta vs tors. theta energy: -23.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -191.346458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.346458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.346458 (E_RNA) where: Base-Base interactions energy: -122.413 where: short stacking energy: -72.698 Base-Backbone interact. energy: -0.011 local terms energy: -68.922600 where: bonds (distance) C4'-P energy: -12.074 bonds (distance) P-C4' energy: -10.262 flat angles C4'-P-C4' energy: -18.106 flat angles P-C4'-P energy: -9.048 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: 3, replica: 8 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -137.098133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.098133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.098133 (E_RNA) where: Base-Base interactions energy: -70.601 where: short stacking energy: -41.136 Base-Backbone interact. energy: 0.065 local terms energy: -66.562320 where: bonds (distance) C4'-P energy: -13.854 bonds (distance) P-C4' energy: -16.328 flat angles C4'-P-C4' energy: -17.380 flat angles P-C4'-P energy: -10.739 tors. eta vs tors. theta energy: -8.260 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: 9 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -115.334457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.334457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.334457 (E_RNA) where: Base-Base interactions energy: -53.988 where: short stacking energy: -31.716 Base-Backbone interact. energy: -1.285 local terms energy: -60.061789 where: bonds (distance) C4'-P energy: -15.855 bonds (distance) P-C4' energy: -16.103 flat angles C4'-P-C4' energy: -14.607 flat angles P-C4'-P energy: -8.454 tors. eta vs tors. theta energy: -5.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -165.740418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.740418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.740418 (E_RNA) where: Base-Base interactions energy: -103.135 where: short stacking energy: -44.150 Base-Backbone interact. energy: -0.710 local terms energy: -61.895379 where: bonds (distance) C4'-P energy: -15.899 bonds (distance) P-C4' energy: -14.790 flat angles C4'-P-C4' energy: -11.040 flat angles P-C4'-P energy: -10.650 tors. eta vs tors. theta energy: -9.517 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: 1 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -94.786071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.786071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.786071 (E_RNA) where: Base-Base interactions energy: -38.518 where: short stacking energy: -25.722 Base-Backbone interact. energy: -0.394 local terms energy: -55.873588 where: bonds (distance) C4'-P energy: -13.345 bonds (distance) P-C4' energy: -14.352 flat angles C4'-P-C4' energy: -14.707 flat angles P-C4'-P energy: -9.554 tors. eta vs tors. theta energy: -3.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -92.915507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.915507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.915507 (E_RNA) where: Base-Base interactions energy: -42.284 where: short stacking energy: -40.919 Base-Backbone interact. energy: 1.185 local terms energy: -51.816198 where: bonds (distance) C4'-P energy: -12.222 bonds (distance) P-C4' energy: -15.163 flat angles C4'-P-C4' energy: -11.579 flat angles P-C4'-P energy: -3.454 tors. eta vs tors. theta energy: -9.398 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: 8, replica: 10 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -88.740524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.740524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.740524 (E_RNA) where: Base-Base interactions energy: -31.831 where: short stacking energy: -31.831 Base-Backbone interact. energy: -0.101 local terms energy: -56.807691 where: bonds (distance) C4'-P energy: -5.417 bonds (distance) P-C4' energy: -15.305 flat angles C4'-P-C4' energy: -16.596 flat angles P-C4'-P energy: -8.965 tors. eta vs tors. theta energy: -10.524 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: 3 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -74.742194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.742194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.742194 (E_RNA) where: Base-Base interactions energy: -31.051 where: short stacking energy: -21.192 Base-Backbone interact. energy: -0.106 local terms energy: -43.584958 where: bonds (distance) C4'-P energy: -14.148 bonds (distance) P-C4' energy: -16.421 flat angles C4'-P-C4' energy: -7.747 flat angles P-C4'-P energy: -6.852 tors. eta vs tors. theta energy: 1.583 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: 5 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -82.880580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.880580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.880580 (E_RNA) where: Base-Base interactions energy: -37.968 where: short stacking energy: -36.901 Base-Backbone interact. energy: -0.070 local terms energy: -44.842139 where: bonds (distance) C4'-P energy: -12.538 bonds (distance) P-C4' energy: -11.384 flat angles C4'-P-C4' energy: -9.314 flat angles P-C4'-P energy: -6.012 tors. eta vs tors. theta energy: -5.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -200.385059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.385059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.385059 (E_RNA) where: Base-Base interactions energy: -123.385 where: short stacking energy: -69.040 Base-Backbone interact. energy: -0.034 local terms energy: -76.966314 where: bonds (distance) C4'-P energy: -14.355 bonds (distance) P-C4' energy: -15.310 flat angles C4'-P-C4' energy: -17.592 flat angles P-C4'-P energy: -9.059 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: 2, replica: 6 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -202.890870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.890870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.890870 (E_RNA) where: Base-Base interactions energy: -124.242 where: short stacking energy: -71.634 Base-Backbone interact. energy: -0.678 local terms energy: -77.971167 where: bonds (distance) C4'-P energy: -13.778 bonds (distance) P-C4' energy: -14.520 flat angles C4'-P-C4' energy: -15.957 flat angles P-C4'-P energy: -10.277 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: 8 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -142.214324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.214324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.214324 (E_RNA) where: Base-Base interactions energy: -70.661 where: short stacking energy: -50.660 Base-Backbone interact. energy: -0.113 local terms energy: -71.440527 where: bonds (distance) C4'-P energy: -17.531 bonds (distance) P-C4' energy: -11.628 flat angles C4'-P-C4' energy: -16.179 flat angles P-C4'-P energy: -11.831 tors. eta vs tors. theta energy: -14.272 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: 9 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -119.820336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.820336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.820336 (E_RNA) where: Base-Base interactions energy: -58.250 where: short stacking energy: -57.751 Base-Backbone interact. energy: -0.078 local terms energy: -61.492595 where: bonds (distance) C4'-P energy: -8.410 bonds (distance) P-C4' energy: -15.265 flat angles C4'-P-C4' energy: -11.817 flat angles P-C4'-P energy: -12.067 tors. eta vs tors. theta energy: -13.934 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: 7 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -130.097863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.097863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.097863 (E_RNA) where: Base-Base interactions energy: -62.688 where: short stacking energy: -35.376 Base-Backbone interact. energy: 0.817 local terms energy: -68.227260 where: bonds (distance) C4'-P energy: -15.882 bonds (distance) P-C4' energy: -17.044 flat angles C4'-P-C4' energy: -15.627 flat angles P-C4'-P energy: -9.815 tors. eta vs tors. theta energy: -9.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -85.904695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.904695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.904695 (E_RNA) where: Base-Base interactions energy: -30.710 where: short stacking energy: -30.710 Base-Backbone interact. energy: -0.183 local terms energy: -55.012217 where: bonds (distance) C4'-P energy: -14.613 bonds (distance) P-C4' energy: -13.422 flat angles C4'-P-C4' energy: -10.027 flat angles P-C4'-P energy: -12.749 tors. eta vs tors. theta energy: -4.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -110.668069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.668069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.668069 (E_RNA) where: Base-Base interactions energy: -53.492 where: short stacking energy: -38.291 Base-Backbone interact. energy: -0.359 local terms energy: -56.816785 where: bonds (distance) C4'-P energy: -14.959 bonds (distance) P-C4' energy: -14.278 flat angles C4'-P-C4' energy: -16.700 flat angles P-C4'-P energy: -6.988 tors. eta vs tors. theta energy: -3.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -93.470002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.470002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.470002 (E_RNA) where: Base-Base interactions energy: -39.650 where: short stacking energy: -38.013 Base-Backbone interact. energy: 0.512 local terms energy: -54.332040 where: bonds (distance) C4'-P energy: -13.271 bonds (distance) P-C4' energy: -16.174 flat angles C4'-P-C4' energy: -11.659 flat angles P-C4'-P energy: -7.027 tors. eta vs tors. theta energy: -6.200 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: 5 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -94.269414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.269414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.269414 (E_RNA) where: Base-Base interactions energy: -38.500 where: short stacking energy: -37.850 Base-Backbone interact. energy: 0.775 local terms energy: -56.544837 where: bonds (distance) C4'-P energy: -16.243 bonds (distance) P-C4' energy: -15.138 flat angles C4'-P-C4' energy: -11.435 flat angles P-C4'-P energy: -5.609 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: 10, replica: 3 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -75.026017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.026017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.026017 (E_RNA) where: Base-Base interactions energy: -29.227 where: short stacking energy: -22.182 Base-Backbone interact. energy: -0.133 local terms energy: -45.665578 where: bonds (distance) C4'-P energy: -13.324 bonds (distance) P-C4' energy: -16.939 flat angles C4'-P-C4' energy: -13.580 flat angles P-C4'-P energy: -5.919 tors. eta vs tors. theta energy: 4.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -193.502262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.502262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.502262 (E_RNA) where: Base-Base interactions energy: -118.908 where: short stacking energy: -69.136 Base-Backbone interact. energy: -1.193 local terms energy: -73.401072 where: bonds (distance) C4'-P energy: -13.759 bonds (distance) P-C4' energy: -11.360 flat angles C4'-P-C4' energy: -15.650 flat angles P-C4'-P energy: -11.780 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: 6 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -195.167289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.167289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.167289 (E_RNA) where: Base-Base interactions energy: -123.335 where: short stacking energy: -63.307 Base-Backbone interact. energy: -0.362 local terms energy: -71.470143 where: bonds (distance) C4'-P energy: -15.847 bonds (distance) P-C4' energy: -14.133 flat angles C4'-P-C4' energy: -14.831 flat angles P-C4'-P energy: -6.934 tors. eta vs tors. theta energy: -19.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -138.383732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.383732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.383732 (E_RNA) where: Base-Base interactions energy: -73.710 where: short stacking energy: -57.051 Base-Backbone interact. energy: -0.003 local terms energy: -64.670460 where: bonds (distance) C4'-P energy: -14.587 bonds (distance) P-C4' energy: -13.455 flat angles C4'-P-C4' energy: -14.487 flat angles P-C4'-P energy: -8.491 tors. eta vs tors. theta energy: -13.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -116.406836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.406836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.406836 (E_RNA) where: Base-Base interactions energy: -63.436 where: short stacking energy: -32.106 Base-Backbone interact. energy: -0.150 local terms energy: -52.820981 where: bonds (distance) C4'-P energy: -15.577 bonds (distance) P-C4' energy: -13.189 flat angles C4'-P-C4' energy: -13.901 flat angles P-C4'-P energy: -8.632 tors. eta vs tors. theta energy: -1.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -142.477260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.477260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.477260 (E_RNA) where: Base-Base interactions energy: -75.413 where: short stacking energy: -49.896 Base-Backbone interact. energy: -0.815 local terms energy: -66.248887 where: bonds (distance) C4'-P energy: -15.639 bonds (distance) P-C4' energy: -15.804 flat angles C4'-P-C4' energy: -13.469 flat angles P-C4'-P energy: -9.645 tors. eta vs tors. theta energy: -11.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -81.672026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.672026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.672026 (E_RNA) where: Base-Base interactions energy: -27.673 where: short stacking energy: -25.804 Base-Backbone interact. energy: -0.300 local terms energy: -53.699248 where: bonds (distance) C4'-P energy: -14.670 bonds (distance) P-C4' energy: -14.047 flat angles C4'-P-C4' energy: -16.134 flat angles P-C4'-P energy: -2.681 tors. eta vs tors. theta energy: -6.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -106.892755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.892755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.892755 (E_RNA) where: Base-Base interactions energy: -51.450 where: short stacking energy: -36.976 Base-Backbone interact. energy: -0.281 local terms energy: -55.161671 where: bonds (distance) C4'-P energy: -13.172 bonds (distance) P-C4' energy: -14.740 flat angles C4'-P-C4' energy: -13.246 flat angles P-C4'-P energy: -8.940 tors. eta vs tors. theta energy: -5.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -83.992259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.992259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.992259 (E_RNA) where: Base-Base interactions energy: -29.172 where: short stacking energy: -21.234 Base-Backbone interact. energy: -0.326 local terms energy: -54.494114 where: bonds (distance) C4'-P energy: -14.147 bonds (distance) P-C4' energy: -14.600 flat angles C4'-P-C4' energy: -13.070 flat angles P-C4'-P energy: -9.887 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: 4 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -87.674081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.674081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.674081 (E_RNA) where: Base-Base interactions energy: -40.037 where: short stacking energy: -38.662 Base-Backbone interact. energy: -0.087 local terms energy: -47.549862 where: bonds (distance) C4'-P energy: -5.529 bonds (distance) P-C4' energy: -12.050 flat angles C4'-P-C4' energy: -9.545 flat angles P-C4'-P energy: -8.915 tors. eta vs tors. theta energy: -11.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -77.891319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.891319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.891319 (E_RNA) where: Base-Base interactions energy: -39.641 where: short stacking energy: -28.560 Base-Backbone interact. energy: -0.043 local terms energy: -38.207424 where: bonds (distance) C4'-P energy: -12.253 bonds (distance) P-C4' energy: -13.286 flat angles C4'-P-C4' energy: -8.217 flat angles P-C4'-P energy: -3.832 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: 6 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -198.781464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.781464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.781464 (E_RNA) where: Base-Base interactions energy: -119.540 where: short stacking energy: -68.390 Base-Backbone interact. energy: -0.037 local terms energy: -79.204375 where: bonds (distance) C4'-P energy: -15.941 bonds (distance) P-C4' energy: -12.581 flat angles C4'-P-C4' energy: -17.467 flat angles P-C4'-P energy: -12.640 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: 2, replica: 2 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -189.456404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.456404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.456404 (E_RNA) where: Base-Base interactions energy: -115.894 where: short stacking energy: -73.475 Base-Backbone interact. energy: -0.007 local terms energy: -73.555349 where: bonds (distance) C4'-P energy: -12.045 bonds (distance) P-C4' energy: -15.088 flat angles C4'-P-C4' energy: -13.013 flat angles P-C4'-P energy: -11.987 tors. eta vs tors. theta energy: -21.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -162.788297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.788297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.788297 (E_RNA) where: Base-Base interactions energy: -97.734 where: short stacking energy: -53.897 Base-Backbone interact. energy: 0.115 local terms energy: -65.169507 where: bonds (distance) C4'-P energy: -15.213 bonds (distance) P-C4' energy: -12.983 flat angles C4'-P-C4' energy: -15.676 flat angles P-C4'-P energy: -10.381 tors. eta vs tors. theta energy: -10.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -136.301417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.301417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.301417 (E_RNA) where: Base-Base interactions energy: -72.749 where: short stacking energy: -39.575 Base-Backbone interact. energy: -0.016 local terms energy: -63.536663 where: bonds (distance) C4'-P energy: -13.259 bonds (distance) P-C4' energy: -15.601 flat angles C4'-P-C4' energy: -17.224 flat angles P-C4'-P energy: -4.121 tors. eta vs tors. theta energy: -13.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -110.778558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.778558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.778558 (E_RNA) where: Base-Base interactions energy: -61.659 where: short stacking energy: -41.980 Base-Backbone interact. energy: -0.865 local terms energy: -48.253908 where: bonds (distance) C4'-P energy: -13.469 bonds (distance) P-C4' energy: -15.019 flat angles C4'-P-C4' energy: -9.515 flat angles P-C4'-P energy: -4.846 tors. eta vs tors. theta energy: -5.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -108.059475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.059475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.059475 (E_RNA) where: Base-Base interactions energy: -44.335 where: short stacking energy: -33.666 Base-Backbone interact. energy: -0.044 local terms energy: -63.679912 where: bonds (distance) C4'-P energy: -13.920 bonds (distance) P-C4' energy: -17.488 flat angles C4'-P-C4' energy: -15.446 flat angles P-C4'-P energy: -8.054 tors. eta vs tors. theta energy: -8.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 334 Temperature: 1.200000 Total energy: -94.105878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.105878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.105878 (E_RNA) where: Base-Base interactions energy: -47.986 where: short stacking energy: -32.162 Base-Backbone interact. energy: -0.381 local terms energy: -45.739162 where: bonds (distance) C4'-P energy: -12.907 bonds (distance) P-C4' energy: -10.647 flat angles C4'-P-C4' energy: -6.993 flat angles P-C4'-P energy: -8.313 tors. eta vs tors. theta energy: -6.879 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: 1 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -85.510570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.510570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.510570 (E_RNA) where: Base-Base interactions energy: -32.762 where: short stacking energy: -32.443 Base-Backbone interact. energy: -0.067 local terms energy: -52.681536 where: bonds (distance) C4'-P energy: -14.507 bonds (distance) P-C4' energy: -10.256 flat angles C4'-P-C4' energy: -13.877 flat angles P-C4'-P energy: -8.589 tors. eta vs tors. theta energy: -5.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -81.368388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.368388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.368388 (E_RNA) where: Base-Base interactions energy: -41.935 where: short stacking energy: -25.832 Base-Backbone interact. energy: 1.383 local terms energy: -40.816321 where: bonds (distance) C4'-P energy: -10.096 bonds (distance) P-C4' energy: -10.468 flat angles C4'-P-C4' energy: -12.321 flat angles P-C4'-P energy: -3.464 tors. eta vs tors. theta energy: -4.469 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: 10, replica: 4 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -72.651313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.651313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.651313 (E_RNA) where: Base-Base interactions energy: -19.006 where: short stacking energy: -19.006 Base-Backbone interact. energy: -0.136 local terms energy: -53.508845 where: bonds (distance) C4'-P energy: -18.503 bonds (distance) P-C4' energy: -10.298 flat angles C4'-P-C4' energy: -10.695 flat angles P-C4'-P energy: -11.649 tors. eta vs tors. theta energy: -2.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -201.294206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.294206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.294206 (E_RNA) where: Base-Base interactions energy: -122.824 where: short stacking energy: -75.037 Base-Backbone interact. energy: -0.007 local terms energy: -78.462830 where: bonds (distance) C4'-P energy: -13.358 bonds (distance) P-C4' energy: -17.377 flat angles C4'-P-C4' energy: -15.619 flat angles P-C4'-P energy: -10.806 tors. eta vs tors. theta energy: -21.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -191.209888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.209888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.209888 (E_RNA) where: Base-Base interactions energy: -118.708 where: short stacking energy: -70.808 Base-Backbone interact. energy: -0.108 local terms energy: -72.394272 where: bonds (distance) C4'-P energy: -11.709 bonds (distance) P-C4' energy: -9.794 flat angles C4'-P-C4' energy: -16.328 flat angles P-C4'-P energy: -12.460 tors. eta vs tors. theta energy: -22.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -174.689412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.689412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.689412 (E_RNA) where: Base-Base interactions energy: -97.149 where: short stacking energy: -56.280 Base-Backbone interact. energy: -0.885 local terms energy: -76.656225 where: bonds (distance) C4'-P energy: -14.960 bonds (distance) P-C4' energy: -16.967 flat angles C4'-P-C4' energy: -16.740 flat angles P-C4'-P energy: -13.594 tors. eta vs tors. theta energy: -14.396 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: 4, replica: 8 ===================================== Write number: 335 Temperature: 1.050000 Total energy: -114.268813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.268813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.268813 (E_RNA) where: Base-Base interactions energy: -49.155 where: short stacking energy: -41.607 Base-Backbone interact. energy: -0.311 local terms energy: -64.802591 where: bonds (distance) C4'-P energy: -14.202 bonds (distance) P-C4' energy: -15.539 flat angles C4'-P-C4' energy: -14.181 flat angles P-C4'-P energy: -13.437 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: 5, replica: 10 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -112.845337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.845337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.845337 (E_RNA) where: Base-Base interactions energy: -57.670 where: short stacking energy: -40.086 Base-Backbone interact. energy: 0.832 local terms energy: -56.007690 where: bonds (distance) C4'-P energy: -14.587 bonds (distance) P-C4' energy: -17.443 flat angles C4'-P-C4' energy: -12.453 flat angles P-C4'-P energy: -7.250 tors. eta vs tors. theta energy: -4.275 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: 5 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -101.668487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.668487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.668487 (E_RNA) where: Base-Base interactions energy: -38.338 where: short stacking energy: -37.623 Base-Backbone interact. energy: 2.079 local terms energy: -65.408963 where: bonds (distance) C4'-P energy: -13.274 bonds (distance) P-C4' energy: -14.694 flat angles C4'-P-C4' energy: -12.487 flat angles P-C4'-P energy: -15.568 tors. eta vs tors. theta energy: -9.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -90.923132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.923132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.923132 (E_RNA) where: Base-Base interactions energy: -37.948 where: short stacking energy: -26.480 Base-Backbone interact. energy: -0.364 local terms energy: -52.610531 where: bonds (distance) C4'-P energy: -13.665 bonds (distance) P-C4' energy: -17.302 flat angles C4'-P-C4' energy: -10.727 flat angles P-C4'-P energy: -10.561 tors. eta vs tors. theta energy: -0.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -81.990927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.990927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.990927 (E_RNA) where: Base-Base interactions energy: -25.500 where: short stacking energy: -24.893 Base-Backbone interact. energy: 1.170 local terms energy: -57.660124 where: bonds (distance) C4'-P energy: -11.137 bonds (distance) P-C4' energy: -14.896 flat angles C4'-P-C4' energy: -13.886 flat angles P-C4'-P energy: -12.426 tors. eta vs tors. theta energy: -5.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -81.669761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.669761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.669761 (E_RNA) where: Base-Base interactions energy: -28.077 where: short stacking energy: -27.856 Base-Backbone interact. energy: -0.085 local terms energy: -53.507310 where: bonds (distance) C4'-P energy: -14.947 bonds (distance) P-C4' energy: -15.985 flat angles C4'-P-C4' energy: -8.753 flat angles P-C4'-P energy: -8.641 tors. eta vs tors. theta energy: -5.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -78.089174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.089174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.089174 (E_RNA) where: Base-Base interactions energy: -27.069 where: short stacking energy: -22.191 Base-Backbone interact. energy: -0.554 local terms energy: -50.465657 where: bonds (distance) C4'-P energy: -13.295 bonds (distance) P-C4' energy: -10.618 flat angles C4'-P-C4' energy: -13.063 flat angles P-C4'-P energy: -9.005 tors. eta vs tors. theta energy: -4.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -203.869546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.869546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.869546 (E_RNA) where: Base-Base interactions energy: -124.735 where: short stacking energy: -76.893 Base-Backbone interact. energy: -0.004 local terms energy: -79.131201 where: bonds (distance) C4'-P energy: -17.090 bonds (distance) P-C4' energy: -14.082 flat angles C4'-P-C4' energy: -17.038 flat angles P-C4'-P energy: -11.376 tors. eta vs tors. theta energy: -19.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -203.804559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.804559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.804559 (E_RNA) where: Base-Base interactions energy: -127.437 where: short stacking energy: -74.482 Base-Backbone interact. energy: -0.001 local terms energy: -76.366172 where: bonds (distance) C4'-P energy: -11.854 bonds (distance) P-C4' energy: -14.819 flat angles C4'-P-C4' energy: -15.188 flat angles P-C4'-P energy: -13.675 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: 3, replica: 7 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -165.523939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.523939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.523939 (E_RNA) where: Base-Base interactions energy: -95.626 where: short stacking energy: -53.963 Base-Backbone interact. energy: -0.688 local terms energy: -69.209747 where: bonds (distance) C4'-P energy: -14.070 bonds (distance) P-C4' energy: -17.509 flat angles C4'-P-C4' energy: -11.652 flat angles P-C4'-P energy: -9.421 tors. eta vs tors. theta energy: -16.558 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: 8 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -104.934925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.934925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.934925 (E_RNA) where: Base-Base interactions energy: -48.891 where: short stacking energy: -48.891 Base-Backbone interact. energy: 0.019 local terms energy: -56.063473 where: bonds (distance) C4'-P energy: -12.531 bonds (distance) P-C4' energy: -17.224 flat angles C4'-P-C4' energy: -10.168 flat angles P-C4'-P energy: -9.765 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: 5, replica: 10 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -106.321569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.321569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.321569 (E_RNA) where: Base-Base interactions energy: -36.303 where: short stacking energy: -36.303 Base-Backbone interact. energy: -0.002 local terms energy: -70.015924 where: bonds (distance) C4'-P energy: -14.160 bonds (distance) P-C4' energy: -16.684 flat angles C4'-P-C4' energy: -15.408 flat angles P-C4'-P energy: -12.831 tors. eta vs tors. theta energy: -10.933 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: 6, replica: 5 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -94.070097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.070097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.070097 (E_RNA) where: Base-Base interactions energy: -36.866 where: short stacking energy: -35.945 Base-Backbone interact. energy: -0.216 local terms energy: -56.988600 where: bonds (distance) C4'-P energy: -13.933 bonds (distance) P-C4' energy: -13.665 flat angles C4'-P-C4' energy: -14.493 flat angles P-C4'-P energy: -9.555 tors. eta vs tors. theta energy: -5.343 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: 3 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -99.867813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.867813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.867813 (E_RNA) where: Base-Base interactions energy: -38.894 where: short stacking energy: -38.254 Base-Backbone interact. energy: -0.043 local terms energy: -60.930742 where: bonds (distance) C4'-P energy: -11.717 bonds (distance) P-C4' energy: -14.275 flat angles C4'-P-C4' energy: -14.346 flat angles P-C4'-P energy: -9.084 tors. eta vs tors. theta energy: -11.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -93.883863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.883863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.883863 (E_RNA) where: Base-Base interactions energy: -37.954 where: short stacking energy: -33.439 Base-Backbone interact. energy: -0.749 local terms energy: -55.181095 where: bonds (distance) C4'-P energy: -14.815 bonds (distance) P-C4' energy: -11.622 flat angles C4'-P-C4' energy: -14.355 flat angles P-C4'-P energy: -8.542 tors. eta vs tors. theta energy: -5.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -103.716042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.716042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.716042 (E_RNA) where: Base-Base interactions energy: -52.823 where: short stacking energy: -32.741 Base-Backbone interact. energy: -0.273 local terms energy: -50.619614 where: bonds (distance) C4'-P energy: -12.583 bonds (distance) P-C4' energy: -14.546 flat angles C4'-P-C4' energy: -13.578 flat angles P-C4'-P energy: -10.089 tors. eta vs tors. theta energy: 0.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -78.616814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.616814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.616814 (E_RNA) where: Base-Base interactions energy: -31.256 where: short stacking energy: -31.256 Base-Backbone interact. energy: -0.162 local terms energy: -47.198830 where: bonds (distance) C4'-P energy: -8.087 bonds (distance) P-C4' energy: -17.309 flat angles C4'-P-C4' energy: -9.001 flat angles P-C4'-P energy: -7.284 tors. eta vs tors. theta energy: -5.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -200.937328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.937328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.937328 (E_RNA) where: Base-Base interactions energy: -123.679 where: short stacking energy: -79.001 Base-Backbone interact. energy: -0.000 local terms energy: -77.258393 where: bonds (distance) C4'-P energy: -10.405 bonds (distance) P-C4' energy: -14.459 flat angles C4'-P-C4' energy: -16.652 flat angles P-C4'-P energy: -15.011 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: 2, replica: 7 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -178.234849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.234849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.234849 (E_RNA) where: Base-Base interactions energy: -107.281 where: short stacking energy: -59.241 Base-Backbone interact. energy: -0.004 local terms energy: -70.950003 where: bonds (distance) C4'-P energy: -12.972 bonds (distance) P-C4' energy: -16.871 flat angles C4'-P-C4' energy: -13.499 flat angles P-C4'-P energy: -9.025 tors. eta vs tors. theta energy: -18.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -183.926090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.926090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.926090 (E_RNA) where: Base-Base interactions energy: -115.570 where: short stacking energy: -66.907 Base-Backbone interact. energy: -0.003 local terms energy: -68.353104 where: bonds (distance) C4'-P energy: -10.865 bonds (distance) P-C4' energy: -16.876 flat angles C4'-P-C4' energy: -14.668 flat angles P-C4'-P energy: -10.773 tors. eta vs tors. theta energy: -15.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -112.097904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.097904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.097904 (E_RNA) where: Base-Base interactions energy: -54.737 where: short stacking energy: -35.841 Base-Backbone interact. energy: -0.113 local terms energy: -57.247638 where: bonds (distance) C4'-P energy: -14.036 bonds (distance) P-C4' energy: -14.709 flat angles C4'-P-C4' energy: -14.536 flat angles P-C4'-P energy: -7.668 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: 5, replica: 8 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -97.244904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.244904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.244904 (E_RNA) where: Base-Base interactions energy: -42.838 where: short stacking energy: -30.622 Base-Backbone interact. energy: -0.068 local terms energy: -54.339019 where: bonds (distance) C4'-P energy: -14.289 bonds (distance) P-C4' energy: -9.775 flat angles C4'-P-C4' energy: -14.779 flat angles P-C4'-P energy: -6.976 tors. eta vs tors. theta energy: -8.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -93.730265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.730265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.730265 (E_RNA) where: Base-Base interactions energy: -37.059 where: short stacking energy: -31.148 Base-Backbone interact. energy: -0.565 local terms energy: -56.105869 where: bonds (distance) C4'-P energy: -13.527 bonds (distance) P-C4' energy: -14.079 flat angles C4'-P-C4' energy: -15.704 flat angles P-C4'-P energy: -8.085 tors. eta vs tors. theta energy: -4.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -92.781472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.781472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.781472 (E_RNA) where: Base-Base interactions energy: -35.284 where: short stacking energy: -31.083 Base-Backbone interact. energy: -0.093 local terms energy: -57.404862 where: bonds (distance) C4'-P energy: -13.536 bonds (distance) P-C4' energy: -14.433 flat angles C4'-P-C4' energy: -16.022 flat angles P-C4'-P energy: -6.559 tors. eta vs tors. theta energy: -6.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -85.481901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.481901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.481901 (E_RNA) where: Base-Base interactions energy: -34.794 where: short stacking energy: -34.794 Base-Backbone interact. energy: -0.077 local terms energy: -50.610927 where: bonds (distance) C4'-P energy: -15.038 bonds (distance) P-C4' energy: -14.138 flat angles C4'-P-C4' energy: -9.843 flat angles P-C4'-P energy: -5.845 tors. eta vs tors. theta energy: -5.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -77.168408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.168408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.168408 (E_RNA) where: Base-Base interactions energy: -23.255 where: short stacking energy: -23.255 Base-Backbone interact. energy: -0.005 local terms energy: -53.909189 where: bonds (distance) C4'-P energy: -12.062 bonds (distance) P-C4' energy: -15.572 flat angles C4'-P-C4' energy: -15.325 flat angles P-C4'-P energy: -2.774 tors. eta vs tors. theta energy: -8.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -79.217868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.217868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.217868 (E_RNA) where: Base-Base interactions energy: -31.146 where: short stacking energy: -19.280 Base-Backbone interact. energy: -0.354 local terms energy: -47.718649 where: bonds (distance) C4'-P energy: -15.560 bonds (distance) P-C4' energy: -10.211 flat angles C4'-P-C4' energy: -16.693 flat angles P-C4'-P energy: -5.688 tors. eta vs tors. theta energy: 0.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -182.862279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.862279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.862279 (E_RNA) where: Base-Base interactions energy: -109.056 where: short stacking energy: -58.756 Base-Backbone interact. energy: -0.704 local terms energy: -73.102471 where: bonds (distance) C4'-P energy: -14.534 bonds (distance) P-C4' energy: -17.202 flat angles C4'-P-C4' energy: -14.455 flat angles P-C4'-P energy: -11.074 tors. eta vs tors. theta energy: -15.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -202.499104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.499104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.499104 (E_RNA) where: Base-Base interactions energy: -123.882 where: short stacking energy: -64.855 Base-Backbone interact. energy: -0.303 local terms energy: -78.314724 where: bonds (distance) C4'-P energy: -16.989 bonds (distance) P-C4' energy: -17.298 flat angles C4'-P-C4' energy: -15.906 flat angles P-C4'-P energy: -12.852 tors. eta vs tors. theta energy: -15.269 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: 6 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -190.848475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.848475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.848475 (E_RNA) where: Base-Base interactions energy: -116.306 where: short stacking energy: -67.918 Base-Backbone interact. energy: -0.012 local terms energy: -74.529641 where: bonds (distance) C4'-P energy: -12.559 bonds (distance) P-C4' energy: -16.826 flat angles C4'-P-C4' energy: -18.248 flat angles P-C4'-P energy: -10.661 tors. eta vs tors. theta energy: -16.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -116.931372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.931372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.931372 (E_RNA) where: Base-Base interactions energy: -61.640 where: short stacking energy: -31.918 Base-Backbone interact. energy: -0.117 local terms energy: -55.174011 where: bonds (distance) C4'-P energy: -12.612 bonds (distance) P-C4' energy: -16.805 flat angles C4'-P-C4' energy: -12.006 flat angles P-C4'-P energy: -10.153 tors. eta vs tors. theta energy: -3.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -115.672459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.672459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.672459 (E_RNA) where: Base-Base interactions energy: -55.455 where: short stacking energy: -46.152 Base-Backbone interact. energy: -0.046 local terms energy: -60.171748 where: bonds (distance) C4'-P energy: -9.007 bonds (distance) P-C4' energy: -15.004 flat angles C4'-P-C4' energy: -14.910 flat angles P-C4'-P energy: -9.880 tors. eta vs tors. theta energy: -11.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -126.293494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.293494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.293494 (E_RNA) where: Base-Base interactions energy: -71.493 where: short stacking energy: -26.256 Base-Backbone interact. energy: -0.007 local terms energy: -54.793039 where: bonds (distance) C4'-P energy: -13.085 bonds (distance) P-C4' energy: -15.942 flat angles C4'-P-C4' energy: -12.616 flat angles P-C4'-P energy: -6.779 tors. eta vs tors. theta energy: -6.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 338 Temperature: 1.200000 Total energy: -92.401323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.401323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.401323 (E_RNA) where: Base-Base interactions energy: -37.259 where: short stacking energy: -36.744 Base-Backbone interact. energy: -0.637 local terms energy: -54.505468 where: bonds (distance) C4'-P energy: -12.745 bonds (distance) P-C4' energy: -14.252 flat angles C4'-P-C4' energy: -12.187 flat angles P-C4'-P energy: -8.195 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: 5 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -87.854744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.854744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.854744 (E_RNA) where: Base-Base interactions energy: -29.664 where: short stacking energy: -28.283 Base-Backbone interact. energy: 0.709 local terms energy: -58.900203 where: bonds (distance) C4'-P energy: -14.327 bonds (distance) P-C4' energy: -13.094 flat angles C4'-P-C4' energy: -13.183 flat angles P-C4'-P energy: -11.503 tors. eta vs tors. theta energy: -6.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -79.919702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.919702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.919702 (E_RNA) where: Base-Base interactions energy: -32.801 where: short stacking energy: -29.739 Base-Backbone interact. energy: -0.078 local terms energy: -47.040857 where: bonds (distance) C4'-P energy: -13.316 bonds (distance) P-C4' energy: -12.061 flat angles C4'-P-C4' energy: -11.951 flat angles P-C4'-P energy: -7.249 tors. eta vs tors. theta energy: -2.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -73.904373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.904373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.904373 (E_RNA) where: Base-Base interactions energy: -27.535 where: short stacking energy: -27.535 Base-Backbone interact. energy: -0.361 local terms energy: -46.007872 where: bonds (distance) C4'-P energy: -12.249 bonds (distance) P-C4' energy: -10.937 flat angles C4'-P-C4' energy: -10.455 flat angles P-C4'-P energy: -9.239 tors. eta vs tors. theta energy: -3.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -188.894176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.894176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.894176 (E_RNA) where: Base-Base interactions energy: -116.416 where: short stacking energy: -53.922 Base-Backbone interact. energy: -0.673 local terms energy: -71.805245 where: bonds (distance) C4'-P energy: -15.488 bonds (distance) P-C4' energy: -15.909 flat angles C4'-P-C4' energy: -17.020 flat angles P-C4'-P energy: -10.214 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: 2, replica: 6 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -190.384822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.384822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.384822 (E_RNA) where: Base-Base interactions energy: -114.817 where: short stacking energy: -61.871 Base-Backbone interact. energy: -0.019 local terms energy: -75.548710 where: bonds (distance) C4'-P energy: -17.009 bonds (distance) P-C4' energy: -15.670 flat angles C4'-P-C4' energy: -14.900 flat angles P-C4'-P energy: -11.897 tors. eta vs tors. theta energy: -16.073 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: 3, replica: 2 ===================================== Write number: 339 Temperature: 1.000000 Total energy: -201.756257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.756257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.756257 (E_RNA) where: Base-Base interactions energy: -138.940 where: short stacking energy: -64.557 Base-Backbone interact. energy: -0.557 local terms energy: -62.258372 where: bonds (distance) C4'-P energy: -14.769 bonds (distance) P-C4' energy: -13.006 flat angles C4'-P-C4' energy: -11.233 flat angles P-C4'-P energy: -8.271 tors. eta vs tors. theta energy: -14.980 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: 10 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -120.956028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.956028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.956028 (E_RNA) where: Base-Base interactions energy: -65.089 where: short stacking energy: -43.308 Base-Backbone interact. energy: -0.914 local terms energy: -54.952151 where: bonds (distance) C4'-P energy: -16.033 bonds (distance) P-C4' energy: -11.350 flat angles C4'-P-C4' energy: -13.555 flat angles P-C4'-P energy: -7.005 tors. eta vs tors. theta energy: -7.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -103.723670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.723670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.723670 (E_RNA) where: Base-Base interactions energy: -43.185 where: short stacking energy: -36.957 Base-Backbone interact. energy: -0.075 local terms energy: -60.463817 where: bonds (distance) C4'-P energy: -12.743 bonds (distance) P-C4' energy: -16.124 flat angles C4'-P-C4' energy: -17.153 flat angles P-C4'-P energy: -9.759 tors. eta vs tors. theta energy: -4.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -94.311205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.311205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.311205 (E_RNA) where: Base-Base interactions energy: -28.068 where: short stacking energy: -28.068 Base-Backbone interact. energy: -0.097 local terms energy: -66.146400 where: bonds (distance) C4'-P energy: -14.770 bonds (distance) P-C4' energy: -17.076 flat angles C4'-P-C4' energy: -14.811 flat angles P-C4'-P energy: -9.681 tors. eta vs tors. theta energy: -9.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -103.870344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.870344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.870344 (E_RNA) where: Base-Base interactions energy: -42.376 where: short stacking energy: -42.376 Base-Backbone interact. energy: -0.004 local terms energy: -61.490712 where: bonds (distance) C4'-P energy: -14.202 bonds (distance) P-C4' energy: -13.620 flat angles C4'-P-C4' energy: -14.091 flat angles P-C4'-P energy: -7.473 tors. eta vs tors. theta energy: -12.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -86.362301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.362301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.362301 (E_RNA) where: Base-Base interactions energy: -33.229 where: short stacking energy: -25.901 Base-Backbone interact. energy: -0.443 local terms energy: -52.689852 where: bonds (distance) C4'-P energy: -17.221 bonds (distance) P-C4' energy: -13.181 flat angles C4'-P-C4' energy: -11.895 flat angles P-C4'-P energy: -9.659 tors. eta vs tors. theta energy: -0.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -84.732473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.732473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.732473 (E_RNA) where: Base-Base interactions energy: -29.115 where: short stacking energy: -20.956 Base-Backbone interact. energy: -0.219 local terms energy: -55.397785 where: bonds (distance) C4'-P energy: -14.240 bonds (distance) P-C4' energy: -16.583 flat angles C4'-P-C4' energy: -11.344 flat angles P-C4'-P energy: -11.694 tors. eta vs tors. theta energy: -1.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -79.491612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.491612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.491612 (E_RNA) where: Base-Base interactions energy: -25.102 where: short stacking energy: -22.258 Base-Backbone interact. energy: -0.637 local terms energy: -53.752393 where: bonds (distance) C4'-P energy: -17.097 bonds (distance) P-C4' energy: -9.933 flat angles C4'-P-C4' energy: -11.090 flat angles P-C4'-P energy: -12.696 tors. eta vs tors. theta energy: -2.936 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: 340 Temperature: 0.900000 Total energy: -191.410328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.410328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.410328 (E_RNA) where: Base-Base interactions energy: -113.991 where: short stacking energy: -68.736 Base-Backbone interact. energy: -0.055 local terms energy: -77.364252 where: bonds (distance) C4'-P energy: -16.136 bonds (distance) P-C4' energy: -15.185 flat angles C4'-P-C4' energy: -15.197 flat angles P-C4'-P energy: -13.074 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: 2, replica: 7 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -179.910229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.910229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.910229 (E_RNA) where: Base-Base interactions energy: -111.892 where: short stacking energy: -44.861 Base-Backbone interact. energy: -0.041 local terms energy: -67.977575 where: bonds (distance) C4'-P energy: -13.465 bonds (distance) P-C4' energy: -16.349 flat angles C4'-P-C4' energy: -13.065 flat angles P-C4'-P energy: -10.166 tors. eta vs tors. theta energy: -14.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -194.373838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.373838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.373838 (E_RNA) where: Base-Base interactions energy: -127.738 where: short stacking energy: -63.793 Base-Backbone interact. energy: -0.196 local terms energy: -66.439522 where: bonds (distance) C4'-P energy: -12.942 bonds (distance) P-C4' energy: -16.121 flat angles C4'-P-C4' energy: -15.023 flat angles P-C4'-P energy: -6.392 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: 4, replica: 10 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -111.281272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.281272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.281272 (E_RNA) where: Base-Base interactions energy: -39.847 where: short stacking energy: -39.494 Base-Backbone interact. energy: -0.003 local terms energy: -71.431950 where: bonds (distance) C4'-P energy: -16.211 bonds (distance) P-C4' energy: -14.715 flat angles C4'-P-C4' energy: -18.439 flat angles P-C4'-P energy: -11.084 tors. eta vs tors. theta energy: -10.984 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: 9 ===================================== Write number: 340 Temperature: 1.100000 Total energy: -95.152009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.152009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.152009 (E_RNA) where: Base-Base interactions energy: -44.233 where: short stacking energy: -38.933 Base-Backbone interact. energy: -0.332 local terms energy: -50.586753 where: bonds (distance) C4'-P energy: -9.112 bonds (distance) P-C4' energy: -13.207 flat angles C4'-P-C4' energy: -12.156 flat angles P-C4'-P energy: -11.990 tors. eta vs tors. theta energy: -4.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -99.794520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.794520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.794520 (E_RNA) where: Base-Base interactions energy: -42.402 where: short stacking energy: -39.421 Base-Backbone interact. energy: -0.125 local terms energy: -57.267528 where: bonds (distance) C4'-P energy: -14.309 bonds (distance) P-C4' energy: -14.423 flat angles C4'-P-C4' energy: -11.181 flat angles P-C4'-P energy: -8.761 tors. eta vs tors. theta energy: -8.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -91.822257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.822257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.822257 (E_RNA) where: Base-Base interactions energy: -44.058 where: short stacking energy: -32.753 Base-Backbone interact. energy: -0.360 local terms energy: -47.404687 where: bonds (distance) C4'-P energy: -12.717 bonds (distance) P-C4' energy: -13.582 flat angles C4'-P-C4' energy: -11.227 flat angles P-C4'-P energy: -8.384 tors. eta vs tors. theta energy: -1.495 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: 3 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -86.932491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.932491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.932491 (E_RNA) where: Base-Base interactions energy: -28.589 where: short stacking energy: -28.589 Base-Backbone interact. energy: -0.088 local terms energy: -58.255800 where: bonds (distance) C4'-P energy: -15.034 bonds (distance) P-C4' energy: -17.041 flat angles C4'-P-C4' energy: -13.295 flat angles P-C4'-P energy: -7.058 tors. eta vs tors. theta energy: -5.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -84.854296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.854296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.854296 (E_RNA) where: Base-Base interactions energy: -27.336 where: short stacking energy: -22.900 Base-Backbone interact. energy: -0.175 local terms energy: -57.343866 where: bonds (distance) C4'-P energy: -16.124 bonds (distance) P-C4' energy: -15.808 flat angles C4'-P-C4' energy: -8.845 flat angles P-C4'-P energy: -10.799 tors. eta vs tors. theta energy: -5.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -74.601137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.601137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.601137 (E_RNA) where: Base-Base interactions energy: -28.944 where: short stacking energy: -26.729 Base-Backbone interact. energy: -0.130 local terms energy: -45.526952 where: bonds (distance) C4'-P energy: -13.960 bonds (distance) P-C4' energy: -13.163 flat angles C4'-P-C4' energy: -10.396 flat angles P-C4'-P energy: -5.507 tors. eta vs tors. theta energy: -2.501 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: 6 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -196.279681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.279681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.279681 (E_RNA) where: Base-Base interactions energy: -115.731 where: short stacking energy: -66.633 Base-Backbone interact. energy: -0.061 local terms energy: -80.488339 where: bonds (distance) C4'-P energy: -14.865 bonds (distance) P-C4' energy: -17.939 flat angles C4'-P-C4' energy: -16.268 flat angles P-C4'-P energy: -12.966 tors. eta vs tors. theta energy: -18.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -206.557973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.557973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.557973 (E_RNA) where: Base-Base interactions energy: -126.411 where: short stacking energy: -61.861 Base-Backbone interact. energy: -2.688 local terms energy: -77.459427 where: bonds (distance) C4'-P energy: -14.352 bonds (distance) P-C4' energy: -16.896 flat angles C4'-P-C4' energy: -16.745 flat angles P-C4'-P energy: -13.048 tors. eta vs tors. theta energy: -16.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -171.533927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.533927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.533927 (E_RNA) where: Base-Base interactions energy: -102.935 where: short stacking energy: -43.104 Base-Backbone interact. energy: -0.413 local terms energy: -68.186071 where: bonds (distance) C4'-P energy: -15.571 bonds (distance) P-C4' energy: -11.655 flat angles C4'-P-C4' energy: -14.720 flat angles P-C4'-P energy: -12.183 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: 4, replica: 9 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -110.553464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.553464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.553464 (E_RNA) where: Base-Base interactions energy: -52.238 where: short stacking energy: -42.933 Base-Backbone interact. energy: -0.244 local terms energy: -58.072150 where: bonds (distance) C4'-P energy: -14.260 bonds (distance) P-C4' energy: -12.354 flat angles C4'-P-C4' energy: -10.088 flat angles P-C4'-P energy: -9.957 tors. eta vs tors. theta energy: -11.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -100.488801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.488801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.488801 (E_RNA) where: Base-Base interactions energy: -45.962 where: short stacking energy: -40.184 Base-Backbone interact. energy: -0.142 local terms energy: -54.385075 where: bonds (distance) C4'-P energy: -14.769 bonds (distance) P-C4' energy: -12.859 flat angles C4'-P-C4' energy: -10.353 flat angles P-C4'-P energy: -7.317 tors. eta vs tors. theta energy: -9.087 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: 1 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -84.555666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.555666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.555666 (E_RNA) where: Base-Base interactions energy: -31.820 where: short stacking energy: -31.820 Base-Backbone interact. energy: -0.560 local terms energy: -52.175706 where: bonds (distance) C4'-P energy: -13.089 bonds (distance) P-C4' energy: -13.361 flat angles C4'-P-C4' energy: -15.168 flat angles P-C4'-P energy: -9.771 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: 7, replica: 8 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -89.038426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.038426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.038426 (E_RNA) where: Base-Base interactions energy: -31.229 where: short stacking energy: -25.858 Base-Backbone interact. energy: -0.911 local terms energy: -56.897578 where: bonds (distance) C4'-P energy: -14.451 bonds (distance) P-C4' energy: -16.161 flat angles C4'-P-C4' energy: -15.532 flat angles P-C4'-P energy: -5.081 tors. eta vs tors. theta energy: -5.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -88.215823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.215823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.215823 (E_RNA) where: Base-Base interactions energy: -45.985 where: short stacking energy: -31.493 Base-Backbone interact. energy: -0.381 local terms energy: -41.849582 where: bonds (distance) C4'-P energy: -13.092 bonds (distance) P-C4' energy: -11.325 flat angles C4'-P-C4' energy: -10.255 flat angles P-C4'-P energy: -6.122 tors. eta vs tors. theta energy: -1.056 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: 3 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -85.107549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.107549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.107549 (E_RNA) where: Base-Base interactions energy: -29.864 where: short stacking energy: -25.497 Base-Backbone interact. energy: -0.117 local terms energy: -55.126171 where: bonds (distance) C4'-P energy: -15.367 bonds (distance) P-C4' energy: -10.849 flat angles C4'-P-C4' energy: -13.847 flat angles P-C4'-P energy: -10.404 tors. eta vs tors. theta energy: -4.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -74.679987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.679987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.679987 (E_RNA) where: Base-Base interactions energy: -24.790 where: short stacking energy: -24.790 Base-Backbone interact. energy: -0.142 local terms energy: -49.747797 where: bonds (distance) C4'-P energy: -11.292 bonds (distance) P-C4' energy: -14.004 flat angles C4'-P-C4' energy: -14.899 flat angles P-C4'-P energy: -3.280 tors. eta vs tors. theta energy: -6.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -206.236747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.236747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.236747 (E_RNA) where: Base-Base interactions energy: -132.407 where: short stacking energy: -62.609 Base-Backbone interact. energy: -0.720 local terms energy: -73.108877 where: bonds (distance) C4'-P energy: -12.575 bonds (distance) P-C4' energy: -17.212 flat angles C4'-P-C4' energy: -16.469 flat angles P-C4'-P energy: -7.874 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: 2, replica: 6 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -200.501039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.501039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.501039 (E_RNA) where: Base-Base interactions energy: -123.023 where: short stacking energy: -63.574 Base-Backbone interact. energy: -0.459 local terms energy: -77.018668 where: bonds (distance) C4'-P energy: -16.323 bonds (distance) P-C4' energy: -16.382 flat angles C4'-P-C4' energy: -15.423 flat angles P-C4'-P energy: -10.084 tors. eta vs tors. theta energy: -18.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -114.420650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.420650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.420650 (E_RNA) where: Base-Base interactions energy: -44.724 where: short stacking energy: -43.719 Base-Backbone interact. energy: -0.167 local terms energy: -69.529928 where: bonds (distance) C4'-P energy: -16.309 bonds (distance) P-C4' energy: -16.703 flat angles C4'-P-C4' energy: -14.855 flat angles P-C4'-P energy: -11.003 tors. eta vs tors. theta energy: -10.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -144.470982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.470982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.470982 (E_RNA) where: Base-Base interactions energy: -85.366 where: short stacking energy: -39.842 Base-Backbone interact. energy: -0.214 local terms energy: -58.890367 where: bonds (distance) C4'-P energy: -14.208 bonds (distance) P-C4' energy: -14.812 flat angles C4'-P-C4' energy: -12.560 flat angles P-C4'-P energy: -7.949 tors. eta vs tors. theta energy: -9.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -99.770572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.770572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.770572 (E_RNA) where: Base-Base interactions energy: -39.840 where: short stacking energy: -39.840 Base-Backbone interact. energy: -0.405 local terms energy: -59.525941 where: bonds (distance) C4'-P energy: -11.755 bonds (distance) P-C4' energy: -14.597 flat angles C4'-P-C4' energy: -14.211 flat angles P-C4'-P energy: -11.677 tors. eta vs tors. theta energy: -7.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -122.066955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.066955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.066955 (E_RNA) where: Base-Base interactions energy: -69.048 where: short stacking energy: -43.981 Base-Backbone interact. energy: -0.025 local terms energy: -52.993874 where: bonds (distance) C4'-P energy: -7.587 bonds (distance) P-C4' energy: -11.641 flat angles C4'-P-C4' energy: -15.088 flat angles P-C4'-P energy: -8.636 tors. eta vs tors. theta energy: -10.041 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: 4 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -95.411928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.411928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.411928 (E_RNA) where: Base-Base interactions energy: -37.879 where: short stacking energy: -28.705 Base-Backbone interact. energy: -0.169 local terms energy: -57.364645 where: bonds (distance) C4'-P energy: -15.014 bonds (distance) P-C4' energy: -15.734 flat angles C4'-P-C4' energy: -12.484 flat angles P-C4'-P energy: -9.680 tors. eta vs tors. theta energy: -4.454 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: 8, replica: 8 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -97.307093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.307093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.307093 (E_RNA) where: Base-Base interactions energy: -33.164 where: short stacking energy: -29.367 Base-Backbone interact. energy: -0.168 local terms energy: -63.974792 where: bonds (distance) C4'-P energy: -13.545 bonds (distance) P-C4' energy: -17.112 flat angles C4'-P-C4' energy: -16.409 flat angles P-C4'-P energy: -9.293 tors. eta vs tors. theta energy: -7.616 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: 5 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -82.664502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.664502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.664502 (E_RNA) where: Base-Base interactions energy: -32.066 where: short stacking energy: -26.856 Base-Backbone interact. energy: -0.223 local terms energy: -50.375116 where: bonds (distance) C4'-P energy: -13.552 bonds (distance) P-C4' energy: -9.222 flat angles C4'-P-C4' energy: -11.861 flat angles P-C4'-P energy: -10.329 tors. eta vs tors. theta energy: -5.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -73.412706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.412706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.412706 (E_RNA) where: Base-Base interactions energy: -23.441 where: short stacking energy: -23.401 Base-Backbone interact. energy: -0.006 local terms energy: -49.965186 where: bonds (distance) C4'-P energy: -13.714 bonds (distance) P-C4' energy: -12.596 flat angles C4'-P-C4' energy: -13.895 flat angles P-C4'-P energy: -2.746 tors. eta vs tors. theta energy: -7.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -207.000675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.000675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.000675 (E_RNA) where: Base-Base interactions energy: -131.734 where: short stacking energy: -63.689 Base-Backbone interact. energy: -0.169 local terms energy: -75.097189 where: bonds (distance) C4'-P energy: -13.225 bonds (distance) P-C4' energy: -16.688 flat angles C4'-P-C4' energy: -14.277 flat angles P-C4'-P energy: -11.529 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: 2, replica: 6 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -185.821867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.821867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.821867 (E_RNA) where: Base-Base interactions energy: -110.513 where: short stacking energy: -60.914 Base-Backbone interact. energy: -0.071 local terms energy: -75.237979 where: bonds (distance) C4'-P energy: -14.848 bonds (distance) P-C4' energy: -14.831 flat angles C4'-P-C4' energy: -15.779 flat angles P-C4'-P energy: -11.905 tors. eta vs tors. theta energy: -17.876 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: 9 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -109.228757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.228757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.228757 (E_RNA) where: Base-Base interactions energy: -44.494 where: short stacking energy: -42.608 Base-Backbone interact. energy: -0.111 local terms energy: -64.623960 where: bonds (distance) C4'-P energy: -9.996 bonds (distance) P-C4' energy: -14.747 flat angles C4'-P-C4' energy: -15.646 flat angles P-C4'-P energy: -13.208 tors. eta vs tors. theta energy: -11.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -154.726227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.726227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.726227 (E_RNA) where: Base-Base interactions energy: -93.278 where: short stacking energy: -45.525 Base-Backbone interact. energy: -0.337 local terms energy: -61.111466 where: bonds (distance) C4'-P energy: -14.015 bonds (distance) P-C4' energy: -15.684 flat angles C4'-P-C4' energy: -12.862 flat angles P-C4'-P energy: -10.043 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: 5, replica: 1 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -108.857563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.857563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.857563 (E_RNA) where: Base-Base interactions energy: -52.353 where: short stacking energy: -23.706 Base-Backbone interact. energy: -2.547 local terms energy: -53.957860 where: bonds (distance) C4'-P energy: -12.254 bonds (distance) P-C4' energy: -16.894 flat angles C4'-P-C4' energy: -11.145 flat angles P-C4'-P energy: -10.115 tors. eta vs tors. theta energy: -3.549 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: 4 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -119.014329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.014329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.014329 (E_RNA) where: Base-Base interactions energy: -56.830 where: short stacking energy: -40.053 Base-Backbone interact. energy: -0.139 local terms energy: -62.045289 where: bonds (distance) C4'-P energy: -12.464 bonds (distance) P-C4' energy: -17.381 flat angles C4'-P-C4' energy: -13.733 flat angles P-C4'-P energy: -9.391 tors. eta vs tors. theta energy: -9.076 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: 10 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -103.143144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.143144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.143144 (E_RNA) where: Base-Base interactions energy: -49.989 where: short stacking energy: -31.117 Base-Backbone interact. energy: -0.106 local terms energy: -53.047328 where: bonds (distance) C4'-P energy: -12.125 bonds (distance) P-C4' energy: -16.696 flat angles C4'-P-C4' energy: -6.536 flat angles P-C4'-P energy: -9.278 tors. eta vs tors. theta energy: -8.413 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: 5 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -103.263097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.263097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.263097 (E_RNA) where: Base-Base interactions energy: -53.951 where: short stacking energy: -42.194 Base-Backbone interact. energy: -0.659 local terms energy: -48.653453 where: bonds (distance) C4'-P energy: -9.466 bonds (distance) P-C4' energy: -9.253 flat angles C4'-P-C4' energy: -15.239 flat angles P-C4'-P energy: -3.393 tors. eta vs tors. theta energy: -11.303 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: 343 Temperature: 1.300000 Total energy: -83.498083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.498083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.498083 (E_RNA) where: Base-Base interactions energy: -33.899 where: short stacking energy: -33.298 Base-Backbone interact. energy: -0.093 local terms energy: -49.505955 where: bonds (distance) C4'-P energy: -12.133 bonds (distance) P-C4' energy: -13.614 flat angles C4'-P-C4' energy: -11.694 flat angles P-C4'-P energy: -7.868 tors. eta vs tors. theta energy: -4.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -94.049159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.049159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.049159 (E_RNA) where: Base-Base interactions energy: -35.158 where: short stacking energy: -21.508 Base-Backbone interact. energy: -0.063 local terms energy: -58.827890 where: bonds (distance) C4'-P energy: -11.929 bonds (distance) P-C4' energy: -16.389 flat angles C4'-P-C4' energy: -14.731 flat angles P-C4'-P energy: -10.129 tors. eta vs tors. theta energy: -5.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -199.380634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.380634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.380634 (E_RNA) where: Base-Base interactions energy: -121.958 where: short stacking energy: -59.074 Base-Backbone interact. energy: -0.254 local terms energy: -77.168352 where: bonds (distance) C4'-P energy: -16.686 bonds (distance) P-C4' energy: -17.095 flat angles C4'-P-C4' energy: -17.809 flat angles P-C4'-P energy: -10.181 tors. eta vs tors. theta energy: -15.396 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: 2 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -207.634343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.634343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.634343 (E_RNA) where: Base-Base interactions energy: -133.068 where: short stacking energy: -58.378 Base-Backbone interact. energy: -0.223 local terms energy: -74.343185 where: bonds (distance) C4'-P energy: -14.427 bonds (distance) P-C4' energy: -15.244 flat angles C4'-P-C4' energy: -15.591 flat angles P-C4'-P energy: -11.694 tors. eta vs tors. theta energy: -17.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -169.891950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.891950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.891950 (E_RNA) where: Base-Base interactions energy: -93.393 where: short stacking energy: -54.805 Base-Backbone interact. energy: -0.539 local terms energy: -75.960029 where: bonds (distance) C4'-P energy: -17.792 bonds (distance) P-C4' energy: -16.529 flat angles C4'-P-C4' energy: -11.913 flat angles P-C4'-P energy: -12.552 tors. eta vs tors. theta energy: -17.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -95.142446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.142446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.142446 (E_RNA) where: Base-Base interactions energy: -39.726 where: short stacking energy: -35.536 Base-Backbone interact. energy: -0.109 local terms energy: -55.307624 where: bonds (distance) C4'-P energy: -15.829 bonds (distance) P-C4' energy: -17.477 flat angles C4'-P-C4' energy: -12.645 flat angles P-C4'-P energy: -4.739 tors. eta vs tors. theta energy: -4.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -98.793429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.793429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.793429 (E_RNA) where: Base-Base interactions energy: -39.660 where: short stacking energy: -29.441 Base-Backbone interact. energy: -0.793 local terms energy: -58.340210 where: bonds (distance) C4'-P energy: -14.608 bonds (distance) P-C4' energy: -14.806 flat angles C4'-P-C4' energy: -14.066 flat angles P-C4'-P energy: -7.503 tors. eta vs tors. theta energy: -7.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -99.695301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.695301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.695301 (E_RNA) where: Base-Base interactions energy: -44.042 where: short stacking energy: -42.386 Base-Backbone interact. energy: -0.021 local terms energy: -55.632268 where: bonds (distance) C4'-P energy: -11.366 bonds (distance) P-C4' energy: -13.595 flat angles C4'-P-C4' energy: -13.043 flat angles P-C4'-P energy: -6.744 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: 7, replica: 10 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -95.534252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.534252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.534252 (E_RNA) where: Base-Base interactions energy: -43.479 where: short stacking energy: -29.911 Base-Backbone interact. energy: 0.071 local terms energy: -52.126754 where: bonds (distance) C4'-P energy: -13.963 bonds (distance) P-C4' energy: -15.639 flat angles C4'-P-C4' energy: -9.296 flat angles P-C4'-P energy: -6.625 tors. eta vs tors. theta energy: -6.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -89.849395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.849395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.849395 (E_RNA) where: Base-Base interactions energy: -38.102 where: short stacking energy: -32.407 Base-Backbone interact. energy: 0.149 local terms energy: -51.896197 where: bonds (distance) C4'-P energy: -13.870 bonds (distance) P-C4' energy: -15.977 flat angles C4'-P-C4' energy: -13.736 flat angles P-C4'-P energy: -8.522 tors. eta vs tors. theta energy: 0.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -84.066167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.066167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.066167 (E_RNA) where: Base-Base interactions energy: -36.862 where: short stacking energy: -35.480 Base-Backbone interact. energy: -0.108 local terms energy: -47.096148 where: bonds (distance) C4'-P energy: -12.377 bonds (distance) P-C4' energy: -14.374 flat angles C4'-P-C4' energy: -15.337 flat angles P-C4'-P energy: -1.711 tors. eta vs tors. theta energy: -3.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -76.547802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.547802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.547802 (E_RNA) where: Base-Base interactions energy: -30.147 where: short stacking energy: -26.530 Base-Backbone interact. energy: -0.187 local terms energy: -46.214256 where: bonds (distance) C4'-P energy: -10.670 bonds (distance) P-C4' energy: -16.397 flat angles C4'-P-C4' energy: -10.526 flat angles P-C4'-P energy: -7.767 tors. eta vs tors. theta energy: -0.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -198.468663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.468663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.468663 (E_RNA) where: Base-Base interactions energy: -127.828 where: short stacking energy: -63.501 Base-Backbone interact. energy: -0.251 local terms energy: -70.389705 where: bonds (distance) C4'-P energy: -11.945 bonds (distance) P-C4' energy: -15.780 flat angles C4'-P-C4' energy: -17.660 flat angles P-C4'-P energy: -12.730 tors. eta vs tors. theta energy: -12.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 345 Temperature: 0.950000 Total energy: -199.248478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.248478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.248478 (E_RNA) where: Base-Base interactions energy: -126.342 where: short stacking energy: -62.973 Base-Backbone interact. energy: -0.163 local terms energy: -72.743693 where: bonds (distance) C4'-P energy: -14.118 bonds (distance) P-C4' energy: -16.138 flat angles C4'-P-C4' energy: -14.333 flat angles P-C4'-P energy: -13.144 tors. eta vs tors. theta energy: -15.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -166.210706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.210706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.210706 (E_RNA) where: Base-Base interactions energy: -96.399 where: short stacking energy: -48.955 Base-Backbone interact. energy: -0.334 local terms energy: -69.477474 where: bonds (distance) C4'-P energy: -15.435 bonds (distance) P-C4' energy: -16.020 flat angles C4'-P-C4' energy: -15.360 flat angles P-C4'-P energy: -10.081 tors. eta vs tors. theta energy: -12.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -112.561918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.561918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.561918 (E_RNA) where: Base-Base interactions energy: -42.458 where: short stacking energy: -41.410 Base-Backbone interact. energy: -0.003 local terms energy: -70.100580 where: bonds (distance) C4'-P energy: -16.376 bonds (distance) P-C4' energy: -16.869 flat angles C4'-P-C4' energy: -16.123 flat angles P-C4'-P energy: -8.185 tors. eta vs tors. theta energy: -12.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 345 Temperature: 1.100000 Total energy: -103.403136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.403136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.403136 (E_RNA) where: Base-Base interactions energy: -49.747 where: short stacking energy: -48.490 Base-Backbone interact. energy: -0.275 local terms energy: -53.381650 where: bonds (distance) C4'-P energy: -10.886 bonds (distance) P-C4' energy: -13.984 flat angles C4'-P-C4' energy: -13.730 flat angles P-C4'-P energy: -6.465 tors. eta vs tors. theta energy: -8.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -99.858597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.858597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.858597 (E_RNA) where: Base-Base interactions energy: -46.302 where: short stacking energy: -33.178 Base-Backbone interact. energy: -0.249 local terms energy: -53.307707 where: bonds (distance) C4'-P energy: -12.201 bonds (distance) P-C4' energy: -14.510 flat angles C4'-P-C4' energy: -11.755 flat angles P-C4'-P energy: -7.589 tors. eta vs tors. theta energy: -7.253 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: 1 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -89.648234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.648234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.648234 (E_RNA) where: Base-Base interactions energy: -39.819 where: short stacking energy: -39.819 Base-Backbone interact. energy: -0.180 local terms energy: -49.649012 where: bonds (distance) C4'-P energy: -13.163 bonds (distance) P-C4' energy: -13.954 flat angles C4'-P-C4' energy: -11.310 flat angles P-C4'-P energy: -7.813 tors. eta vs tors. theta energy: -3.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -90.045559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.045559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.045559 (E_RNA) where: Base-Base interactions energy: -35.161 where: short stacking energy: -20.242 Base-Backbone interact. energy: -0.513 local terms energy: -54.371566 where: bonds (distance) C4'-P energy: -12.152 bonds (distance) P-C4' energy: -18.168 flat angles C4'-P-C4' energy: -10.906 flat angles P-C4'-P energy: -10.461 tors. eta vs tors. theta energy: -2.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -83.925105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.925105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.925105 (E_RNA) where: Base-Base interactions energy: -31.693 where: short stacking energy: -31.115 Base-Backbone interact. energy: -0.332 local terms energy: -51.900050 where: bonds (distance) C4'-P energy: -16.831 bonds (distance) P-C4' energy: -14.396 flat angles C4'-P-C4' energy: -10.710 flat angles P-C4'-P energy: -8.376 tors. eta vs tors. theta energy: -1.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -69.439402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -69.439402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -69.439402 (E_RNA) where: Base-Base interactions energy: -25.791 where: short stacking energy: -21.874 Base-Backbone interact. energy: -0.571 local terms energy: -43.077951 where: bonds (distance) C4'-P energy: -15.484 bonds (distance) P-C4' energy: -11.112 flat angles C4'-P-C4' energy: -4.230 flat angles P-C4'-P energy: -10.604 tors. eta vs tors. theta energy: -1.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -206.321899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.321899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.321899 (E_RNA) where: Base-Base interactions energy: -130.625 where: short stacking energy: -64.745 Base-Backbone interact. energy: -0.086 local terms energy: -75.611423 where: bonds (distance) C4'-P energy: -13.871 bonds (distance) P-C4' energy: -15.606 flat angles C4'-P-C4' energy: -15.472 flat angles P-C4'-P energy: -13.256 tors. eta vs tors. theta energy: -17.407 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: 6 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -192.551568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.551568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.551568 (E_RNA) where: Base-Base interactions energy: -113.442 where: short stacking energy: -70.221 Base-Backbone interact. energy: -0.005 local terms energy: -79.104623 where: bonds (distance) C4'-P energy: -11.958 bonds (distance) P-C4' energy: -16.650 flat angles C4'-P-C4' energy: -15.361 flat angles P-C4'-P energy: -14.163 tors. eta vs tors. theta energy: -20.973 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: 7 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -168.827766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.827766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.827766 (E_RNA) where: Base-Base interactions energy: -96.884 where: short stacking energy: -50.702 Base-Backbone interact. energy: -0.099 local terms energy: -71.844866 where: bonds (distance) C4'-P energy: -13.529 bonds (distance) P-C4' energy: -14.849 flat angles C4'-P-C4' energy: -15.258 flat angles P-C4'-P energy: -11.061 tors. eta vs tors. theta energy: -17.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 346 Temperature: 1.050000 Total energy: -126.444168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.444168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.444168 (E_RNA) where: Base-Base interactions energy: -67.820 where: short stacking energy: -40.799 Base-Backbone interact. energy: -1.822 local terms energy: -56.802147 where: bonds (distance) C4'-P energy: -10.397 bonds (distance) P-C4' energy: -11.822 flat angles C4'-P-C4' energy: -14.558 flat angles P-C4'-P energy: -8.717 tors. eta vs tors. theta energy: -11.309 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: 5, replica: 10 ===================================== Write number: 346 Temperature: 1.100000 Total energy: -107.418641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.418641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.418641 (E_RNA) where: Base-Base interactions energy: -50.833 where: short stacking energy: -39.791 Base-Backbone interact. energy: 0.487 local terms energy: -57.072763 where: bonds (distance) C4'-P energy: -9.694 bonds (distance) P-C4' energy: -15.740 flat angles C4'-P-C4' energy: -13.233 flat angles P-C4'-P energy: -11.046 tors. eta vs tors. theta energy: -7.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -96.304592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.304592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.304592 (E_RNA) where: Base-Base interactions energy: -35.375 where: short stacking energy: -35.375 Base-Backbone interact. energy: 0.425 local terms energy: -61.354978 where: bonds (distance) C4'-P energy: -14.674 bonds (distance) P-C4' energy: -14.834 flat angles C4'-P-C4' energy: -15.376 flat angles P-C4'-P energy: -8.179 tors. eta vs tors. theta energy: -8.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -87.865614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.865614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.865614 (E_RNA) where: Base-Base interactions energy: -46.716 where: short stacking energy: -17.638 Base-Backbone interact. energy: -0.640 local terms energy: -40.509636 where: bonds (distance) C4'-P energy: -14.574 bonds (distance) P-C4' energy: -11.023 flat angles C4'-P-C4' energy: -12.249 flat angles P-C4'-P energy: -10.701 tors. eta vs tors. theta energy: 8.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -92.698958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.698958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.698958 (E_RNA) where: Base-Base interactions energy: -33.898 where: short stacking energy: -33.898 Base-Backbone interact. energy: -0.102 local terms energy: -58.698572 where: bonds (distance) C4'-P energy: -16.694 bonds (distance) P-C4' energy: -16.611 flat angles C4'-P-C4' energy: -10.183 flat angles P-C4'-P energy: -6.046 tors. eta vs tors. theta energy: -9.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -77.374922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.374922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.374922 (E_RNA) where: Base-Base interactions energy: -29.007 where: short stacking energy: -24.841 Base-Backbone interact. energy: -0.331 local terms energy: -48.036778 where: bonds (distance) C4'-P energy: -12.373 bonds (distance) P-C4' energy: -12.602 flat angles C4'-P-C4' energy: -16.216 flat angles P-C4'-P energy: -5.220 tors. eta vs tors. theta energy: -1.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -78.663040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.663040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.663040 (E_RNA) where: Base-Base interactions energy: -28.855 where: short stacking energy: -27.689 Base-Backbone interact. energy: -0.433 local terms energy: -49.374595 where: bonds (distance) C4'-P energy: -13.792 bonds (distance) P-C4' energy: -16.672 flat angles C4'-P-C4' energy: -6.178 flat angles P-C4'-P energy: -10.762 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: 1, replica: 2 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -204.874490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.874490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.874490 (E_RNA) where: Base-Base interactions energy: -130.509 where: short stacking energy: -58.844 Base-Backbone interact. energy: -0.090 local terms energy: -74.276197 where: bonds (distance) C4'-P energy: -15.326 bonds (distance) P-C4' energy: -13.194 flat angles C4'-P-C4' energy: -15.475 flat angles P-C4'-P energy: -13.864 tors. eta vs tors. theta energy: -16.416 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: 6 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -187.901356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.901356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.901356 (E_RNA) where: Base-Base interactions energy: -117.011 where: short stacking energy: -65.733 Base-Backbone interact. energy: -0.001 local terms energy: -70.889792 where: bonds (distance) C4'-P energy: -14.044 bonds (distance) P-C4' energy: -13.943 flat angles C4'-P-C4' energy: -12.614 flat angles P-C4'-P energy: -11.537 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: 3, replica: 7 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -179.429067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.429067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.429067 (E_RNA) where: Base-Base interactions energy: -118.059 where: short stacking energy: -59.859 Base-Backbone interact. energy: -0.073 local terms energy: -61.297339 where: bonds (distance) C4'-P energy: -8.161 bonds (distance) P-C4' energy: -15.398 flat angles C4'-P-C4' energy: -15.648 flat angles P-C4'-P energy: -8.389 tors. eta vs tors. theta energy: -13.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -109.229179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.229179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.229179 (E_RNA) where: Base-Base interactions energy: -50.223 where: short stacking energy: -50.223 Base-Backbone interact. energy: -0.018 local terms energy: -58.988003 where: bonds (distance) C4'-P energy: -12.223 bonds (distance) P-C4' energy: -12.372 flat angles C4'-P-C4' energy: -15.781 flat angles P-C4'-P energy: -10.064 tors. eta vs tors. theta energy: -8.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -92.246127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.246127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.246127 (E_RNA) where: Base-Base interactions energy: -40.780 where: short stacking energy: -39.974 Base-Backbone interact. energy: -0.098 local terms energy: -51.367557 where: bonds (distance) C4'-P energy: -14.052 bonds (distance) P-C4' energy: -10.838 flat angles C4'-P-C4' energy: -12.898 flat angles P-C4'-P energy: -7.406 tors. eta vs tors. theta energy: -6.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -100.255621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.255621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.255621 (E_RNA) where: Base-Base interactions energy: -40.528 where: short stacking energy: -37.807 Base-Backbone interact. energy: -0.004 local terms energy: -59.724227 where: bonds (distance) C4'-P energy: -12.824 bonds (distance) P-C4' energy: -13.888 flat angles C4'-P-C4' energy: -12.434 flat angles P-C4'-P energy: -7.735 tors. eta vs tors. theta energy: -12.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -110.145949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.145949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.145949 (E_RNA) where: Base-Base interactions energy: -49.430 where: short stacking energy: -49.430 Base-Backbone interact. energy: -0.002 local terms energy: -60.713974 where: bonds (distance) C4'-P energy: -13.370 bonds (distance) P-C4' energy: -14.822 flat angles C4'-P-C4' energy: -11.253 flat angles P-C4'-P energy: -9.221 tors. eta vs tors. theta energy: -12.048 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: 8, replica: 1 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -82.560652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.560652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.560652 (E_RNA) where: Base-Base interactions energy: -38.115 where: short stacking energy: -35.856 Base-Backbone interact. energy: -0.284 local terms energy: -44.161305 where: bonds (distance) C4'-P energy: -2.792 bonds (distance) P-C4' energy: -17.717 flat angles C4'-P-C4' energy: -7.395 flat angles P-C4'-P energy: -7.468 tors. eta vs tors. theta energy: -8.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -76.143616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.143616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.143616 (E_RNA) where: Base-Base interactions energy: -31.610 where: short stacking energy: -30.428 Base-Backbone interact. energy: -0.107 local terms energy: -44.426033 where: bonds (distance) C4'-P energy: -12.429 bonds (distance) P-C4' energy: -10.004 flat angles C4'-P-C4' energy: -13.911 flat angles P-C4'-P energy: -5.574 tors. eta vs tors. theta energy: -2.507 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: 3 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -78.402166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.402166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.402166 (E_RNA) where: Base-Base interactions energy: -30.035 where: short stacking energy: -30.035 Base-Backbone interact. energy: -0.034 local terms energy: -48.333288 where: bonds (distance) C4'-P energy: -16.226 bonds (distance) P-C4' energy: -11.701 flat angles C4'-P-C4' energy: -9.236 flat angles P-C4'-P energy: -9.115 tors. eta vs tors. theta energy: -2.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -200.028171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.028171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.028171 (E_RNA) where: Base-Base interactions energy: -121.881 where: short stacking energy: -76.971 Base-Backbone interact. energy: -0.011 local terms energy: -78.136853 where: bonds (distance) C4'-P energy: -13.890 bonds (distance) P-C4' energy: -11.026 flat angles C4'-P-C4' energy: -17.892 flat angles P-C4'-P energy: -12.027 tors. eta vs tors. theta energy: -23.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -201.369008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.369008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.369008 (E_RNA) where: Base-Base interactions energy: -128.473 where: short stacking energy: -53.172 Base-Backbone interact. energy: -0.670 local terms energy: -72.226525 where: bonds (distance) C4'-P energy: -13.995 bonds (distance) P-C4' energy: -15.253 flat angles C4'-P-C4' energy: -16.069 flat angles P-C4'-P energy: -12.317 tors. eta vs tors. theta energy: -14.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -168.818359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.818359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.818359 (E_RNA) where: Base-Base interactions energy: -115.843 where: short stacking energy: -46.148 Base-Backbone interact. energy: -0.189 local terms energy: -52.785655 where: bonds (distance) C4'-P energy: -11.416 bonds (distance) P-C4' energy: -14.766 flat angles C4'-P-C4' energy: -8.089 flat angles P-C4'-P energy: -6.521 tors. eta vs tors. theta energy: -11.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -119.365696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.365696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.365696 (E_RNA) where: Base-Base interactions energy: -52.908 where: short stacking energy: -42.090 Base-Backbone interact. energy: -0.195 local terms energy: -66.262353 where: bonds (distance) C4'-P energy: -16.526 bonds (distance) P-C4' energy: -17.427 flat angles C4'-P-C4' energy: -15.507 flat angles P-C4'-P energy: -8.754 tors. eta vs tors. theta energy: -8.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -123.491661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.491661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.491661 (E_RNA) where: Base-Base interactions energy: -65.794 where: short stacking energy: -44.684 Base-Backbone interact. energy: 0.628 local terms energy: -58.326034 where: bonds (distance) C4'-P energy: -11.324 bonds (distance) P-C4' energy: -14.052 flat angles C4'-P-C4' energy: -16.836 flat angles P-C4'-P energy: -6.480 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: 6, replica: 4 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -124.879311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.879311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.879311 (E_RNA) where: Base-Base interactions energy: -56.403 where: short stacking energy: -56.130 Base-Backbone interact. energy: -0.012 local terms energy: -68.463563 where: bonds (distance) C4'-P energy: -11.859 bonds (distance) P-C4' energy: -14.571 flat angles C4'-P-C4' energy: -12.606 flat angles P-C4'-P energy: -13.890 tors. eta vs tors. theta energy: -15.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -111.825792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.825792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.825792 (E_RNA) where: Base-Base interactions energy: -56.740 where: short stacking energy: -42.456 Base-Backbone interact. energy: -0.189 local terms energy: -54.896829 where: bonds (distance) C4'-P energy: -7.393 bonds (distance) P-C4' energy: -14.015 flat angles C4'-P-C4' energy: -13.634 flat angles P-C4'-P energy: -9.331 tors. eta vs tors. theta energy: -10.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -82.503291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.503291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.503291 (E_RNA) where: Base-Base interactions energy: -24.372 where: short stacking energy: -24.372 Base-Backbone interact. energy: -0.152 local terms energy: -57.979712 where: bonds (distance) C4'-P energy: -13.225 bonds (distance) P-C4' energy: -14.897 flat angles C4'-P-C4' energy: -14.181 flat angles P-C4'-P energy: -12.359 tors. eta vs tors. theta energy: -3.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -79.079091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.079091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.079091 (E_RNA) where: Base-Base interactions energy: -26.088 where: short stacking energy: -26.088 Base-Backbone interact. energy: -0.165 local terms energy: -52.826730 where: bonds (distance) C4'-P energy: -12.162 bonds (distance) P-C4' energy: -10.881 flat angles C4'-P-C4' energy: -16.591 flat angles P-C4'-P energy: -12.235 tors. eta vs tors. theta energy: -0.958 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: 8 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -91.356203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.356203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.356203 (E_RNA) where: Base-Base interactions energy: -39.401 where: short stacking energy: -39.401 Base-Backbone interact. energy: -0.118 local terms energy: -51.837114 where: bonds (distance) C4'-P energy: -10.343 bonds (distance) P-C4' energy: -14.896 flat angles C4'-P-C4' energy: -10.368 flat angles P-C4'-P energy: -7.858 tors. eta vs tors. theta energy: -8.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -196.049785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.049785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.049785 (E_RNA) where: Base-Base interactions energy: -113.574 where: short stacking energy: -65.589 Base-Backbone interact. energy: -0.044 local terms energy: -82.431956 where: bonds (distance) C4'-P energy: -17.609 bonds (distance) P-C4' energy: -16.268 flat angles C4'-P-C4' energy: -15.415 flat angles P-C4'-P energy: -11.464 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: 2 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -204.538062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.538062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.538062 (E_RNA) where: Base-Base interactions energy: -129.059 where: short stacking energy: -61.787 Base-Backbone interact. energy: -0.935 local terms energy: -74.544118 where: bonds (distance) C4'-P energy: -11.403 bonds (distance) P-C4' energy: -13.643 flat angles C4'-P-C4' energy: -17.436 flat angles P-C4'-P energy: -13.291 tors. eta vs tors. theta energy: -18.771 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: 7 ===================================== Write number: 349 Temperature: 1.000000 Total energy: -162.720028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.720028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.720028 (E_RNA) where: Base-Base interactions energy: -94.515 where: short stacking energy: -49.470 Base-Backbone interact. energy: -0.056 local terms energy: -68.149231 where: bonds (distance) C4'-P energy: -12.612 bonds (distance) P-C4' energy: -16.643 flat angles C4'-P-C4' energy: -14.225 flat angles P-C4'-P energy: -11.655 tors. eta vs tors. theta energy: -13.015 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: 349 Temperature: 1.050000 Total energy: -123.481692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.481692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.481692 (E_RNA) where: Base-Base interactions energy: -72.585 where: short stacking energy: -46.932 Base-Backbone interact. energy: -0.023 local terms energy: -50.873745 where: bonds (distance) C4'-P energy: -13.014 bonds (distance) P-C4' energy: -8.674 flat angles C4'-P-C4' energy: -12.392 flat angles P-C4'-P energy: -9.218 tors. eta vs tors. theta energy: -7.576 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: 10 ===================================== Write number: 349 Temperature: 1.100000 Total energy: -98.871741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.871741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.871741 (E_RNA) where: Base-Base interactions energy: -37.600 where: short stacking energy: -32.386 Base-Backbone interact. energy: -0.058 local terms energy: -61.213320 where: bonds (distance) C4'-P energy: -13.216 bonds (distance) P-C4' energy: -15.878 flat angles C4'-P-C4' energy: -15.731 flat angles P-C4'-P energy: -9.038 tors. eta vs tors. theta energy: -7.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -91.377622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.377622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.377622 (E_RNA) where: Base-Base interactions energy: -40.781 where: short stacking energy: -33.988 Base-Backbone interact. energy: -0.190 local terms energy: -50.407065 where: bonds (distance) C4'-P energy: -12.315 bonds (distance) P-C4' energy: -12.457 flat angles C4'-P-C4' energy: -14.385 flat angles P-C4'-P energy: -7.139 tors. eta vs tors. theta energy: -4.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -93.148560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.148560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.148560 (E_RNA) where: Base-Base interactions energy: -47.075 where: short stacking energy: -25.904 Base-Backbone interact. energy: -0.021 local terms energy: -46.052467 where: bonds (distance) C4'-P energy: -11.812 bonds (distance) P-C4' energy: -16.590 flat angles C4'-P-C4' energy: -9.052 flat angles P-C4'-P energy: -9.113 tors. eta vs tors. theta energy: 0.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 349 Temperature: 1.250000 Total energy: -91.006018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.006018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.006018 (E_RNA) where: Base-Base interactions energy: -46.678 where: short stacking energy: -33.523 Base-Backbone interact. energy: -0.751 local terms energy: -43.577091 where: bonds (distance) C4'-P energy: -14.034 bonds (distance) P-C4' energy: -5.941 flat angles C4'-P-C4' energy: -11.003 flat angles P-C4'-P energy: -11.374 tors. eta vs tors. theta energy: -1.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -80.351579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.351579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.351579 (E_RNA) where: Base-Base interactions energy: -33.908 where: short stacking energy: -30.890 Base-Backbone interact. energy: -0.188 local terms energy: -46.255698 where: bonds (distance) C4'-P energy: -12.223 bonds (distance) P-C4' energy: -11.425 flat angles C4'-P-C4' energy: -9.100 flat angles P-C4'-P energy: -7.109 tors. eta vs tors. theta energy: -6.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -75.878478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.878478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.878478 (E_RNA) where: Base-Base interactions energy: -25.469 where: short stacking energy: -25.469 Base-Backbone interact. energy: -0.239 local terms energy: -50.170265 where: bonds (distance) C4'-P energy: -15.933 bonds (distance) P-C4' energy: -16.196 flat angles C4'-P-C4' energy: -11.288 flat angles P-C4'-P energy: -3.663 tors. eta vs tors. theta energy: -3.091 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: 6 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -203.180209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.180209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.180209 (E_RNA) where: Base-Base interactions energy: -122.180 where: short stacking energy: -73.406 Base-Backbone interact. energy: -1.469 local terms energy: -79.531262 where: bonds (distance) C4'-P energy: -13.669 bonds (distance) P-C4' energy: -16.647 flat angles C4'-P-C4' energy: -16.839 flat angles P-C4'-P energy: -11.564 tors. eta vs tors. theta energy: -20.813 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: 2, replica: 2 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -201.168350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.168350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.168350 (E_RNA) where: Base-Base interactions energy: -126.437 where: short stacking energy: -57.781 Base-Backbone interact. energy: -0.261 local terms energy: -74.470534 where: bonds (distance) C4'-P energy: -13.938 bonds (distance) P-C4' energy: -16.847 flat angles C4'-P-C4' energy: -16.334 flat angles P-C4'-P energy: -11.117 tors. eta vs tors. theta energy: -16.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -183.876086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.876086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.876086 (E_RNA) where: Base-Base interactions energy: -118.413 where: short stacking energy: -53.722 Base-Backbone interact. energy: -0.268 local terms energy: -65.194930 where: bonds (distance) C4'-P energy: -14.993 bonds (distance) P-C4' energy: -14.666 flat angles C4'-P-C4' energy: -10.871 flat angles P-C4'-P energy: -9.035 tors. eta vs tors. theta energy: -15.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -119.224970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.224970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.224970 (E_RNA) where: Base-Base interactions energy: -49.940 where: short stacking energy: -48.940 Base-Backbone interact. energy: -0.081 local terms energy: -69.203851 where: bonds (distance) C4'-P energy: -11.953 bonds (distance) P-C4' energy: -16.062 flat angles C4'-P-C4' energy: -15.828 flat angles P-C4'-P energy: -10.319 tors. eta vs tors. theta energy: -15.042 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: 1 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -97.034963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.034963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.034963 (E_RNA) where: Base-Base interactions energy: -36.453 where: short stacking energy: -36.453 Base-Backbone interact. energy: -0.709 local terms energy: -59.872635 where: bonds (distance) C4'-P energy: -14.078 bonds (distance) P-C4' energy: -15.273 flat angles C4'-P-C4' energy: -13.330 flat angles P-C4'-P energy: -10.758 tors. eta vs tors. theta energy: -6.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -97.885922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.885922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.885922 (E_RNA) where: Base-Base interactions energy: -36.118 where: short stacking energy: -25.948 Base-Backbone interact. energy: -0.627 local terms energy: -61.140967 where: bonds (distance) C4'-P energy: -14.605 bonds (distance) P-C4' energy: -15.522 flat angles C4'-P-C4' energy: -13.998 flat angles P-C4'-P energy: -11.716 tors. eta vs tors. theta energy: -5.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -89.471434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.471434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.471434 (E_RNA) where: Base-Base interactions energy: -49.299 where: short stacking energy: -24.159 Base-Backbone interact. energy: -0.165 local terms energy: -40.007288 where: bonds (distance) C4'-P energy: -15.659 bonds (distance) P-C4' energy: -13.334 flat angles C4'-P-C4' energy: -7.097 flat angles P-C4'-P energy: -4.885 tors. eta vs tors. theta energy: 0.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -90.018396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.018396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.018396 (E_RNA) where: Base-Base interactions energy: -33.464 where: short stacking energy: -32.720 Base-Backbone interact. energy: -0.150 local terms energy: -56.404863 where: bonds (distance) C4'-P energy: -13.378 bonds (distance) P-C4' energy: -11.705 flat angles C4'-P-C4' energy: -14.229 flat angles P-C4'-P energy: -7.923 tors. eta vs tors. theta energy: -9.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -76.733106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.733106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.733106 (E_RNA) where: Base-Base interactions energy: -25.555 where: short stacking energy: -25.555 Base-Backbone interact. energy: -0.016 local terms energy: -51.162078 where: bonds (distance) C4'-P energy: -13.693 bonds (distance) P-C4' energy: -13.162 flat angles C4'-P-C4' energy: -11.929 flat angles P-C4'-P energy: -5.862 tors. eta vs tors. theta energy: -6.517 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: 10, replica: 9 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -87.160924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.160924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.160924 (E_RNA) where: Base-Base interactions energy: -34.641 where: short stacking energy: -29.887 Base-Backbone interact. energy: 0.526 local terms energy: -53.045251 where: bonds (distance) C4'-P energy: -11.640 bonds (distance) P-C4' energy: -14.513 flat angles C4'-P-C4' energy: -13.693 flat angles P-C4'-P energy: -3.927 tors. eta vs tors. theta energy: -9.272 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: 351 Temperature: 0.900000 Total energy: -206.384186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.384186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.384186 (E_RNA) where: Base-Base interactions energy: -127.826 where: short stacking energy: -74.441 Base-Backbone interact. energy: -0.273 local terms energy: -78.284618 where: bonds (distance) C4'-P energy: -17.104 bonds (distance) P-C4' energy: -13.855 flat angles C4'-P-C4' energy: -15.243 flat angles P-C4'-P energy: -13.100 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: 2, replica: 2 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -200.992190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.992190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.992190 (E_RNA) where: Base-Base interactions energy: -121.099 where: short stacking energy: -64.608 Base-Backbone interact. energy: -1.263 local terms energy: -78.630717 where: bonds (distance) C4'-P energy: -14.661 bonds (distance) P-C4' energy: -13.861 flat angles C4'-P-C4' energy: -17.352 flat angles P-C4'-P energy: -14.736 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: 3, replica: 7 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -178.577117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.577117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.577117 (E_RNA) where: Base-Base interactions energy: -116.635 where: short stacking energy: -56.666 Base-Backbone interact. energy: -0.328 local terms energy: -61.614300 where: bonds (distance) C4'-P energy: -9.628 bonds (distance) P-C4' energy: -15.093 flat angles C4'-P-C4' energy: -9.144 flat angles P-C4'-P energy: -12.393 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: 4, replica: 1 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -105.971394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.971394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.971394 (E_RNA) where: Base-Base interactions energy: -47.144 where: short stacking energy: -47.144 Base-Backbone interact. energy: -0.162 local terms energy: -58.665855 where: bonds (distance) C4'-P energy: -8.915 bonds (distance) P-C4' energy: -15.005 flat angles C4'-P-C4' energy: -14.982 flat angles P-C4'-P energy: -9.221 tors. eta vs tors. theta energy: -10.543 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: 5 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -117.128205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.128205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.128205 (E_RNA) where: Base-Base interactions energy: -53.125 where: short stacking energy: -43.226 Base-Backbone interact. energy: -0.282 local terms energy: -63.721011 where: bonds (distance) C4'-P energy: -15.523 bonds (distance) P-C4' energy: -16.086 flat angles C4'-P-C4' energy: -9.899 flat angles P-C4'-P energy: -11.341 tors. eta vs tors. theta energy: -10.873 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: 4 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -118.264506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.264506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.264506 (E_RNA) where: Base-Base interactions energy: -52.570 where: short stacking energy: -42.306 Base-Backbone interact. energy: -0.846 local terms energy: -64.848654 where: bonds (distance) C4'-P energy: -17.345 bonds (distance) P-C4' energy: -10.811 flat angles C4'-P-C4' energy: -15.860 flat angles P-C4'-P energy: -13.178 tors. eta vs tors. theta energy: -7.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -92.547255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.547255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.547255 (E_RNA) where: Base-Base interactions energy: -36.302 where: short stacking energy: -33.113 Base-Backbone interact. energy: -0.203 local terms energy: -56.042716 where: bonds (distance) C4'-P energy: -13.412 bonds (distance) P-C4' energy: -16.389 flat angles C4'-P-C4' energy: -10.531 flat angles P-C4'-P energy: -10.277 tors. eta vs tors. theta energy: -5.434 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: 8 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -95.685185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.685185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.685185 (E_RNA) where: Base-Base interactions energy: -36.232 where: short stacking energy: -36.232 Base-Backbone interact. energy: -0.008 local terms energy: -59.445093 where: bonds (distance) C4'-P energy: -15.550 bonds (distance) P-C4' energy: -13.078 flat angles C4'-P-C4' energy: -12.048 flat angles P-C4'-P energy: -10.562 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: 9, replica: 3 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -80.040597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.040597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.040597 (E_RNA) where: Base-Base interactions energy: -33.708 where: short stacking energy: -31.544 Base-Backbone interact. energy: -0.210 local terms energy: -46.121987 where: bonds (distance) C4'-P energy: -13.059 bonds (distance) P-C4' energy: -15.681 flat angles C4'-P-C4' energy: -7.015 flat angles P-C4'-P energy: -6.621 tors. eta vs tors. theta energy: -3.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -73.329782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.329782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.329782 (E_RNA) where: Base-Base interactions energy: -41.067 where: short stacking energy: -32.231 Base-Backbone interact. energy: -0.189 local terms energy: -32.074265 where: bonds (distance) C4'-P energy: -9.097 bonds (distance) P-C4' energy: -17.277 flat angles C4'-P-C4' energy: -2.698 flat angles P-C4'-P energy: -4.522 tors. eta vs tors. theta energy: 1.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -209.689999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.689999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.689999 (E_RNA) where: Base-Base interactions energy: -131.528 where: short stacking energy: -60.944 Base-Backbone interact. energy: -1.132 local terms energy: -77.029549 where: bonds (distance) C4'-P energy: -14.972 bonds (distance) P-C4' energy: -17.868 flat angles C4'-P-C4' energy: -15.415 flat angles P-C4'-P energy: -12.554 tors. eta vs tors. theta energy: -16.220 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: 2, replica: 6 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -193.106188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.106188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.106188 (E_RNA) where: Base-Base interactions energy: -117.483 where: short stacking energy: -67.857 Base-Backbone interact. energy: -0.232 local terms energy: -75.391174 where: bonds (distance) C4'-P energy: -16.213 bonds (distance) P-C4' energy: -11.852 flat angles C4'-P-C4' energy: -16.669 flat angles P-C4'-P energy: -12.303 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: 3, replica: 7 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -164.625466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.625466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.625466 (E_RNA) where: Base-Base interactions energy: -103.455 where: short stacking energy: -37.610 Base-Backbone interact. energy: -0.232 local terms energy: -60.937872 where: bonds (distance) C4'-P energy: -14.202 bonds (distance) P-C4' energy: -16.210 flat angles C4'-P-C4' energy: -12.596 flat angles P-C4'-P energy: -9.818 tors. eta vs tors. theta energy: -8.112 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: 1 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -113.070007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.070007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.070007 (E_RNA) where: Base-Base interactions energy: -55.117 where: short stacking energy: -50.688 Base-Backbone interact. energy: -0.079 local terms energy: -57.873707 where: bonds (distance) C4'-P energy: -10.895 bonds (distance) P-C4' energy: -14.859 flat angles C4'-P-C4' energy: -16.850 flat angles P-C4'-P energy: -5.453 tors. eta vs tors. theta energy: -9.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -93.045198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.045198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.045198 (E_RNA) where: Base-Base interactions energy: -37.711 where: short stacking energy: -33.539 Base-Backbone interact. energy: 1.207 local terms energy: -56.540584 where: bonds (distance) C4'-P energy: -12.803 bonds (distance) P-C4' energy: -16.472 flat angles C4'-P-C4' energy: -13.976 flat angles P-C4'-P energy: -9.359 tors. eta vs tors. theta energy: -3.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -105.934766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.934766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.934766 (E_RNA) where: Base-Base interactions energy: -47.521 where: short stacking energy: -29.226 Base-Backbone interact. energy: -0.453 local terms energy: -57.960905 where: bonds (distance) C4'-P energy: -13.601 bonds (distance) P-C4' energy: -18.920 flat angles C4'-P-C4' energy: -11.856 flat angles P-C4'-P energy: -11.554 tors. eta vs tors. theta energy: -2.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -101.564023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.564023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.564023 (E_RNA) where: Base-Base interactions energy: -56.063 where: short stacking energy: -33.394 Base-Backbone interact. energy: 0.218 local terms energy: -45.718954 where: bonds (distance) C4'-P energy: -12.426 bonds (distance) P-C4' energy: -11.408 flat angles C4'-P-C4' energy: -15.926 flat angles P-C4'-P energy: -9.260 tors. eta vs tors. theta energy: 3.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -83.227034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.227034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.227034 (E_RNA) where: Base-Base interactions energy: -22.852 where: short stacking energy: -21.615 Base-Backbone interact. energy: -0.282 local terms energy: -60.092641 where: bonds (distance) C4'-P energy: -14.476 bonds (distance) P-C4' energy: -17.033 flat angles C4'-P-C4' energy: -12.710 flat angles P-C4'-P energy: -10.164 tors. eta vs tors. theta energy: -5.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -82.399595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.399595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.399595 (E_RNA) where: Base-Base interactions energy: -26.644 where: short stacking energy: -26.177 Base-Backbone interact. energy: -0.053 local terms energy: -55.702797 where: bonds (distance) C4'-P energy: -14.909 bonds (distance) P-C4' energy: -16.992 flat angles C4'-P-C4' energy: -12.332 flat angles P-C4'-P energy: -8.146 tors. eta vs tors. theta energy: -3.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -76.855638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.855638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.855638 (E_RNA) where: Base-Base interactions energy: -30.300 where: short stacking energy: -30.300 Base-Backbone interact. energy: -0.119 local terms energy: -46.437141 where: bonds (distance) C4'-P energy: -6.751 bonds (distance) P-C4' energy: -12.201 flat angles C4'-P-C4' energy: -14.498 flat angles P-C4'-P energy: -12.892 tors. eta vs tors. theta energy: -0.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -210.639215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.639215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.639215 (E_RNA) where: Base-Base interactions energy: -128.892 where: short stacking energy: -62.583 Base-Backbone interact. energy: -0.135 local terms energy: -81.612687 where: bonds (distance) C4'-P energy: -17.469 bonds (distance) P-C4' energy: -18.426 flat angles C4'-P-C4' energy: -14.785 flat angles P-C4'-P energy: -11.984 tors. eta vs tors. theta energy: -18.949 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: 353 Temperature: 0.950000 Total energy: -200.010920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.010920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.010920 (E_RNA) where: Base-Base interactions energy: -116.400 where: short stacking energy: -65.174 Base-Backbone interact. energy: 0.337 local terms energy: -83.947256 where: bonds (distance) C4'-P energy: -15.808 bonds (distance) P-C4' energy: -14.997 flat angles C4'-P-C4' energy: -16.888 flat angles P-C4'-P energy: -14.256 tors. eta vs tors. theta energy: -21.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -151.819784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.819784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.819784 (E_RNA) where: Base-Base interactions energy: -83.975 where: short stacking energy: -60.781 Base-Backbone interact. energy: -0.006 local terms energy: -67.838692 where: bonds (distance) C4'-P energy: -17.124 bonds (distance) P-C4' energy: -10.615 flat angles C4'-P-C4' energy: -13.915 flat angles P-C4'-P energy: -10.912 tors. eta vs tors. theta energy: -15.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -109.042302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.042302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.042302 (E_RNA) where: Base-Base interactions energy: -45.065 where: short stacking energy: -41.171 Base-Backbone interact. energy: -0.048 local terms energy: -63.928713 where: bonds (distance) C4'-P energy: -15.981 bonds (distance) P-C4' energy: -12.214 flat angles C4'-P-C4' energy: -13.620 flat angles P-C4'-P energy: -11.363 tors. eta vs tors. theta energy: -10.751 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: 5, replica: 1 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -98.665080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.665080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.665080 (E_RNA) where: Base-Base interactions energy: -37.112 where: short stacking energy: -36.103 Base-Backbone interact. energy: -0.684 local terms energy: -60.868621 where: bonds (distance) C4'-P energy: -15.808 bonds (distance) P-C4' energy: -14.886 flat angles C4'-P-C4' energy: -7.956 flat angles P-C4'-P energy: -12.318 tors. eta vs tors. theta energy: -9.901 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: 6, replica: 5 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -88.134423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.134423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.134423 (E_RNA) where: Base-Base interactions energy: -37.147 where: short stacking energy: -18.570 Base-Backbone interact. energy: -0.093 local terms energy: -50.893731 where: bonds (distance) C4'-P energy: -14.174 bonds (distance) P-C4' energy: -14.768 flat angles C4'-P-C4' energy: -13.791 flat angles P-C4'-P energy: -7.789 tors. eta vs tors. theta energy: -0.371 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: 7, replica: 8 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -102.675361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.675361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.675361 (E_RNA) where: Base-Base interactions energy: -42.726 where: short stacking energy: -38.533 Base-Backbone interact. energy: -1.030 local terms energy: -58.919365 where: bonds (distance) C4'-P energy: -11.825 bonds (distance) P-C4' energy: -15.541 flat angles C4'-P-C4' energy: -13.931 flat angles P-C4'-P energy: -11.930 tors. eta vs tors. theta energy: -5.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -103.100018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.100018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.100018 (E_RNA) where: Base-Base interactions energy: -49.315 where: short stacking energy: -30.510 Base-Backbone interact. energy: -0.332 local terms energy: -53.453282 where: bonds (distance) C4'-P energy: -8.465 bonds (distance) P-C4' energy: -15.781 flat angles C4'-P-C4' energy: -10.537 flat angles P-C4'-P energy: -11.572 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: 9, replica: 10 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -94.893772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.893772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.893772 (E_RNA) where: Base-Base interactions energy: -45.151 where: short stacking energy: -32.244 Base-Backbone interact. energy: -0.214 local terms energy: -49.528781 where: bonds (distance) C4'-P energy: -11.566 bonds (distance) P-C4' energy: -14.569 flat angles C4'-P-C4' energy: -9.854 flat angles P-C4'-P energy: -10.134 tors. eta vs tors. theta energy: -3.406 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: 3 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -82.238242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.238242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.238242 (E_RNA) where: Base-Base interactions energy: -32.629 where: short stacking energy: -26.188 Base-Backbone interact. energy: -0.211 local terms energy: -49.398774 where: bonds (distance) C4'-P energy: -11.949 bonds (distance) P-C4' energy: -11.924 flat angles C4'-P-C4' energy: -15.153 flat angles P-C4'-P energy: -9.387 tors. eta vs tors. theta energy: -0.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -204.714596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.714596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.714596 (E_RNA) where: Base-Base interactions energy: -126.833 where: short stacking energy: -71.009 Base-Backbone interact. energy: -0.007 local terms energy: -77.874687 where: bonds (distance) C4'-P energy: -13.577 bonds (distance) P-C4' energy: -15.385 flat angles C4'-P-C4' energy: -17.840 flat angles P-C4'-P energy: -11.242 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: 2, replica: 2 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -201.354100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.354100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.354100 (E_RNA) where: Base-Base interactions energy: -129.775 where: short stacking energy: -58.874 Base-Backbone interact. energy: -0.414 local terms energy: -71.165411 where: bonds (distance) C4'-P energy: -13.527 bonds (distance) P-C4' energy: -12.993 flat angles C4'-P-C4' energy: -13.573 flat angles P-C4'-P energy: -12.243 tors. eta vs tors. theta energy: -18.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -156.249329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.249329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.249329 (E_RNA) where: Base-Base interactions energy: -93.293 where: short stacking energy: -56.376 Base-Backbone interact. energy: 1.280 local terms energy: -64.236378 where: bonds (distance) C4'-P energy: -8.326 bonds (distance) P-C4' energy: -17.967 flat angles C4'-P-C4' energy: -14.975 flat angles P-C4'-P energy: -8.118 tors. eta vs tors. theta energy: -14.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 354 Temperature: 1.050000 Total energy: -112.973279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.973279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.973279 (E_RNA) where: Base-Base interactions energy: -46.670 where: short stacking energy: -46.670 Base-Backbone interact. energy: -0.090 local terms energy: -66.213604 where: bonds (distance) C4'-P energy: -12.989 bonds (distance) P-C4' energy: -16.917 flat angles C4'-P-C4' energy: -15.291 flat angles P-C4'-P energy: -8.921 tors. eta vs tors. theta energy: -12.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -104.550627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.550627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.550627 (E_RNA) where: Base-Base interactions energy: -46.850 where: short stacking energy: -39.052 Base-Backbone interact. energy: -0.693 local terms energy: -57.007474 where: bonds (distance) C4'-P energy: -8.816 bonds (distance) P-C4' energy: -13.377 flat angles C4'-P-C4' energy: -15.327 flat angles P-C4'-P energy: -10.401 tors. eta vs tors. theta energy: -9.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -100.294027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.294027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.294027 (E_RNA) where: Base-Base interactions energy: -43.918 where: short stacking energy: -34.100 Base-Backbone interact. energy: -0.263 local terms energy: -56.113703 where: bonds (distance) C4'-P energy: -15.568 bonds (distance) P-C4' energy: -13.652 flat angles C4'-P-C4' energy: -15.213 flat angles P-C4'-P energy: -6.753 tors. eta vs tors. theta energy: -4.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -95.974042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.974042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.974042 (E_RNA) where: Base-Base interactions energy: -41.048 where: short stacking energy: -32.409 Base-Backbone interact. energy: -0.166 local terms energy: -54.760419 where: bonds (distance) C4'-P energy: -15.685 bonds (distance) P-C4' energy: -16.026 flat angles C4'-P-C4' energy: -12.689 flat angles P-C4'-P energy: -9.159 tors. eta vs tors. theta energy: -1.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -80.930356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.930356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.930356 (E_RNA) where: Base-Base interactions energy: -27.740 where: short stacking energy: -27.740 Base-Backbone interact. energy: -0.009 local terms energy: -53.180864 where: bonds (distance) C4'-P energy: -14.236 bonds (distance) P-C4' energy: -16.236 flat angles C4'-P-C4' energy: -11.558 flat angles P-C4'-P energy: -10.258 tors. eta vs tors. theta energy: -0.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -82.563767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.563767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.563767 (E_RNA) where: Base-Base interactions energy: -45.002 where: short stacking energy: -22.846 Base-Backbone interact. energy: -0.632 local terms energy: -36.929188 where: bonds (distance) C4'-P energy: -9.790 bonds (distance) P-C4' energy: -9.300 flat angles C4'-P-C4' energy: -7.961 flat angles P-C4'-P energy: -6.910 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: 10 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -72.272427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.272427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.272427 (E_RNA) where: Base-Base interactions energy: -30.204 where: short stacking energy: -30.204 Base-Backbone interact. energy: -0.477 local terms energy: -41.591290 where: bonds (distance) C4'-P energy: -12.479 bonds (distance) P-C4' energy: -9.037 flat angles C4'-P-C4' energy: -11.125 flat angles P-C4'-P energy: -8.469 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: 6 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -204.124601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.124601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.124601 (E_RNA) where: Base-Base interactions energy: -123.111 where: short stacking energy: -70.207 Base-Backbone interact. energy: -0.183 local terms energy: -80.830552 where: bonds (distance) C4'-P energy: -14.509 bonds (distance) P-C4' energy: -16.821 flat angles C4'-P-C4' energy: -14.793 flat angles P-C4'-P energy: -14.541 tors. eta vs tors. theta energy: -20.166 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: 2 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -200.681610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.681610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.681610 (E_RNA) where: Base-Base interactions energy: -128.318 where: short stacking energy: -57.386 Base-Backbone interact. energy: -0.113 local terms energy: -72.250723 where: bonds (distance) C4'-P energy: -12.246 bonds (distance) P-C4' energy: -17.203 flat angles C4'-P-C4' energy: -16.230 flat angles P-C4'-P energy: -12.469 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: 3, replica: 7 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -145.514933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.514933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.514933 (E_RNA) where: Base-Base interactions energy: -77.860 where: short stacking energy: -44.756 Base-Backbone interact. energy: -0.329 local terms energy: -67.326844 where: bonds (distance) C4'-P energy: -14.384 bonds (distance) P-C4' energy: -16.484 flat angles C4'-P-C4' energy: -15.054 flat angles P-C4'-P energy: -11.505 tors. eta vs tors. theta energy: -9.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -109.652103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.652103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.652103 (E_RNA) where: Base-Base interactions energy: -46.684 where: short stacking energy: -46.684 Base-Backbone interact. energy: -0.015 local terms energy: -62.953404 where: bonds (distance) C4'-P energy: -15.750 bonds (distance) P-C4' energy: -16.651 flat angles C4'-P-C4' energy: -14.329 flat angles P-C4'-P energy: -11.484 tors. eta vs tors. theta energy: -4.739 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: 4 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -106.090701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.090701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.090701 (E_RNA) where: Base-Base interactions energy: -38.239 where: short stacking energy: -38.239 Base-Backbone interact. energy: -0.042 local terms energy: -67.809097 where: bonds (distance) C4'-P energy: -13.605 bonds (distance) P-C4' energy: -18.393 flat angles C4'-P-C4' energy: -13.339 flat angles P-C4'-P energy: -9.652 tors. eta vs tors. theta energy: -12.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -93.452444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.452444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.452444 (E_RNA) where: Base-Base interactions energy: -33.644 where: short stacking energy: -19.905 Base-Backbone interact. energy: -1.365 local terms energy: -58.444037 where: bonds (distance) C4'-P energy: -12.864 bonds (distance) P-C4' energy: -17.163 flat angles C4'-P-C4' energy: -14.684 flat angles P-C4'-P energy: -9.330 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: 7, replica: 9 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -85.645594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.645594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.645594 (E_RNA) where: Base-Base interactions energy: -39.962 where: short stacking energy: -33.780 Base-Backbone interact. energy: -0.067 local terms energy: -45.617292 where: bonds (distance) C4'-P energy: -15.428 bonds (distance) P-C4' energy: -12.719 flat angles C4'-P-C4' energy: -13.705 flat angles P-C4'-P energy: -0.894 tors. eta vs tors. theta energy: -2.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -75.679546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.679546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.679546 (E_RNA) where: Base-Base interactions energy: -20.512 where: short stacking energy: -17.409 Base-Backbone interact. energy: 1.631 local terms energy: -56.797954 where: bonds (distance) C4'-P energy: -16.110 bonds (distance) P-C4' energy: -16.640 flat angles C4'-P-C4' energy: -13.296 flat angles P-C4'-P energy: -10.273 tors. eta vs tors. theta energy: -0.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -86.560726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.560726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.560726 (E_RNA) where: Base-Base interactions energy: -33.719 where: short stacking energy: -21.847 Base-Backbone interact. energy: -0.913 local terms energy: -51.928655 where: bonds (distance) C4'-P energy: -11.830 bonds (distance) P-C4' energy: -15.314 flat angles C4'-P-C4' energy: -12.507 flat angles P-C4'-P energy: -11.664 tors. eta vs tors. theta energy: -0.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -82.733624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.733624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.733624 (E_RNA) where: Base-Base interactions energy: -32.008 where: short stacking energy: -26.136 Base-Backbone interact. energy: -0.064 local terms energy: -50.661961 where: bonds (distance) C4'-P energy: -12.342 bonds (distance) P-C4' energy: -9.380 flat angles C4'-P-C4' energy: -12.329 flat angles P-C4'-P energy: -11.468 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: 1, replica: 6 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -193.156940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.156940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.156940 (E_RNA) where: Base-Base interactions energy: -112.413 where: short stacking energy: -62.726 Base-Backbone interact. energy: -0.020 local terms energy: -80.723881 where: bonds (distance) C4'-P energy: -16.157 bonds (distance) P-C4' energy: -17.660 flat angles C4'-P-C4' energy: -17.634 flat angles P-C4'-P energy: -7.900 tors. eta vs tors. theta energy: -21.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 356 Temperature: 0.950000 Total energy: -202.819312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.819312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.819312 (E_RNA) where: Base-Base interactions energy: -131.808 where: short stacking energy: -65.254 Base-Backbone interact. energy: -0.339 local terms energy: -70.672775 where: bonds (distance) C4'-P energy: -14.985 bonds (distance) P-C4' energy: -14.197 flat angles C4'-P-C4' energy: -15.496 flat angles P-C4'-P energy: -11.217 tors. eta vs tors. theta energy: -14.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -123.317053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.317053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.317053 (E_RNA) where: Base-Base interactions energy: -56.630 where: short stacking energy: -56.630 Base-Backbone interact. energy: -0.106 local terms energy: -66.581530 where: bonds (distance) C4'-P energy: -11.797 bonds (distance) P-C4' energy: -15.368 flat angles C4'-P-C4' energy: -11.506 flat angles P-C4'-P energy: -11.585 tors. eta vs tors. theta energy: -16.326 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: 7 ===================================== Write number: 356 Temperature: 1.050000 Total energy: -116.858970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.858970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.858970 (E_RNA) where: Base-Base interactions energy: -61.849 where: short stacking energy: -41.284 Base-Backbone interact. energy: 0.035 local terms energy: -55.045168 where: bonds (distance) C4'-P energy: -14.021 bonds (distance) P-C4' energy: -13.958 flat angles C4'-P-C4' energy: -12.813 flat angles P-C4'-P energy: -5.009 tors. eta vs tors. theta energy: -9.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -102.854774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.854774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.854774 (E_RNA) where: Base-Base interactions energy: -38.965 where: short stacking energy: -38.965 Base-Backbone interact. energy: -0.014 local terms energy: -63.876117 where: bonds (distance) C4'-P energy: -15.928 bonds (distance) P-C4' energy: -15.973 flat angles C4'-P-C4' energy: -16.855 flat angles P-C4'-P energy: -4.639 tors. eta vs tors. theta energy: -10.481 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: 4 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -97.115222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.115222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.115222 (E_RNA) where: Base-Base interactions energy: -39.585 where: short stacking energy: -30.482 Base-Backbone interact. energy: -0.073 local terms energy: -57.457926 where: bonds (distance) C4'-P energy: -14.110 bonds (distance) P-C4' energy: -13.642 flat angles C4'-P-C4' energy: -15.099 flat angles P-C4'-P energy: -7.178 tors. eta vs tors. theta energy: -7.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -90.629725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.629725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.629725 (E_RNA) where: Base-Base interactions energy: -32.574 where: short stacking energy: -31.252 Base-Backbone interact. energy: -0.124 local terms energy: -57.931722 where: bonds (distance) C4'-P energy: -15.204 bonds (distance) P-C4' energy: -11.756 flat angles C4'-P-C4' energy: -10.679 flat angles P-C4'-P energy: -10.622 tors. eta vs tors. theta energy: -9.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -91.897295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.897295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.897295 (E_RNA) where: Base-Base interactions energy: -35.712 where: short stacking energy: -35.712 Base-Backbone interact. energy: -0.283 local terms energy: -55.902837 where: bonds (distance) C4'-P energy: -9.950 bonds (distance) P-C4' energy: -15.553 flat angles C4'-P-C4' energy: -11.229 flat angles P-C4'-P energy: -12.725 tors. eta vs tors. theta energy: -6.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -83.762448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.762448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.762448 (E_RNA) where: Base-Base interactions energy: -28.264 where: short stacking energy: -20.759 Base-Backbone interact. energy: -0.173 local terms energy: -55.326072 where: bonds (distance) C4'-P energy: -14.613 bonds (distance) P-C4' energy: -19.145 flat angles C4'-P-C4' energy: -14.198 flat angles P-C4'-P energy: -9.238 tors. eta vs tors. theta energy: 1.867 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: 10, replica: 8 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -80.788122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.788122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.788122 (E_RNA) where: Base-Base interactions energy: -24.681 where: short stacking energy: -24.572 Base-Backbone interact. energy: 0.505 local terms energy: -56.612210 where: bonds (distance) C4'-P energy: -13.465 bonds (distance) P-C4' energy: -13.402 flat angles C4'-P-C4' energy: -14.525 flat angles P-C4'-P energy: -10.443 tors. eta vs tors. theta energy: -4.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -186.559610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.559610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.559610 (E_RNA) where: Base-Base interactions energy: -112.344 where: short stacking energy: -53.837 Base-Backbone interact. energy: -0.066 local terms energy: -74.149703 where: bonds (distance) C4'-P energy: -13.879 bonds (distance) P-C4' energy: -17.449 flat angles C4'-P-C4' energy: -15.422 flat angles P-C4'-P energy: -12.174 tors. eta vs tors. theta energy: -15.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -201.930562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.930562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.930562 (E_RNA) where: Base-Base interactions energy: -131.946 where: short stacking energy: -64.534 Base-Backbone interact. energy: -0.041 local terms energy: -69.944060 where: bonds (distance) C4'-P energy: -15.175 bonds (distance) P-C4' energy: -12.730 flat angles C4'-P-C4' energy: -16.473 flat angles P-C4'-P energy: -9.742 tors. eta vs tors. theta energy: -15.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -121.125103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.125103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.125103 (E_RNA) where: Base-Base interactions energy: -61.837 where: short stacking energy: -44.233 Base-Backbone interact. energy: -0.128 local terms energy: -59.159886 where: bonds (distance) C4'-P energy: -17.133 bonds (distance) P-C4' energy: -12.157 flat angles C4'-P-C4' energy: -12.925 flat angles P-C4'-P energy: -10.000 tors. eta vs tors. theta energy: -6.945 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: 5 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -110.966241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.966241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.966241 (E_RNA) where: Base-Base interactions energy: -44.716 where: short stacking energy: -42.833 Base-Backbone interact. energy: -0.008 local terms energy: -66.242584 where: bonds (distance) C4'-P energy: -17.096 bonds (distance) P-C4' energy: -13.184 flat angles C4'-P-C4' energy: -10.995 flat angles P-C4'-P energy: -11.413 tors. eta vs tors. theta energy: -13.555 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: 7 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -126.125559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.125559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.125559 (E_RNA) where: Base-Base interactions energy: -65.042 where: short stacking energy: -58.036 Base-Backbone interact. energy: -0.183 local terms energy: -60.900275 where: bonds (distance) C4'-P energy: -14.380 bonds (distance) P-C4' energy: -15.710 flat angles C4'-P-C4' energy: -12.629 flat angles P-C4'-P energy: -9.322 tors. eta vs tors. theta energy: -8.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -92.991470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.991470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.991470 (E_RNA) where: Base-Base interactions energy: -38.910 where: short stacking energy: -23.447 Base-Backbone interact. energy: -0.660 local terms energy: -53.421422 where: bonds (distance) C4'-P energy: -14.546 bonds (distance) P-C4' energy: -11.387 flat angles C4'-P-C4' energy: -14.793 flat angles P-C4'-P energy: -10.926 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: 7, replica: 3 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -103.746385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.746385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.746385 (E_RNA) where: Base-Base interactions energy: -42.170 where: short stacking energy: -33.872 Base-Backbone interact. energy: -0.004 local terms energy: -61.572220 where: bonds (distance) C4'-P energy: -10.456 bonds (distance) P-C4' energy: -16.811 flat angles C4'-P-C4' energy: -10.981 flat angles P-C4'-P energy: -11.938 tors. eta vs tors. theta energy: -11.385 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: 10 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -89.957060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.957060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.957060 (E_RNA) where: Base-Base interactions energy: -49.674 where: short stacking energy: -37.672 Base-Backbone interact. energy: -0.093 local terms energy: -40.189288 where: bonds (distance) C4'-P energy: -12.243 bonds (distance) P-C4' energy: -7.492 flat angles C4'-P-C4' energy: -11.287 flat angles P-C4'-P energy: -5.845 tors. eta vs tors. theta energy: -3.323 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: 9 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -79.080153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.080153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.080153 (E_RNA) where: Base-Base interactions energy: -38.416 where: short stacking energy: -32.147 Base-Backbone interact. energy: -0.041 local terms energy: -40.622947 where: bonds (distance) C4'-P energy: -11.162 bonds (distance) P-C4' energy: -10.743 flat angles C4'-P-C4' energy: -10.300 flat angles P-C4'-P energy: -6.597 tors. eta vs tors. theta energy: -1.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -81.027096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.027096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.027096 (E_RNA) where: Base-Base interactions energy: -27.329 where: short stacking energy: -24.507 Base-Backbone interact. energy: -0.127 local terms energy: -53.570992 where: bonds (distance) C4'-P energy: -11.333 bonds (distance) P-C4' energy: -15.476 flat angles C4'-P-C4' energy: -14.566 flat angles P-C4'-P energy: -9.984 tors. eta vs tors. theta energy: -2.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -205.822816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.822816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.822816 (E_RNA) where: Base-Base interactions energy: -131.589 where: short stacking energy: -62.978 Base-Backbone interact. energy: -0.096 local terms energy: -74.138520 where: bonds (distance) C4'-P energy: -12.264 bonds (distance) P-C4' energy: -14.501 flat angles C4'-P-C4' energy: -15.057 flat angles P-C4'-P energy: -11.990 tors. eta vs tors. theta energy: -20.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 358 Temperature: 0.950000 Total energy: -189.560329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.560329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.560329 (E_RNA) where: Base-Base interactions energy: -121.036 where: short stacking energy: -64.281 Base-Backbone interact. energy: 0.148 local terms energy: -68.672078 where: bonds (distance) C4'-P energy: -14.893 bonds (distance) P-C4' energy: -14.019 flat angles C4'-P-C4' energy: -15.845 flat angles P-C4'-P energy: -11.961 tors. eta vs tors. theta energy: -11.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -110.673004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.673004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.673004 (E_RNA) where: Base-Base interactions energy: -45.696 where: short stacking energy: -43.240 Base-Backbone interact. energy: -0.099 local terms energy: -64.878088 where: bonds (distance) C4'-P energy: -15.262 bonds (distance) P-C4' energy: -11.745 flat angles C4'-P-C4' energy: -14.953 flat angles P-C4'-P energy: -11.769 tors. eta vs tors. theta energy: -11.149 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: 1 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -114.966916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.966916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.966916 (E_RNA) where: Base-Base interactions energy: -58.850 where: short stacking energy: -40.969 Base-Backbone interact. energy: -0.073 local terms energy: -56.044002 where: bonds (distance) C4'-P energy: -13.850 bonds (distance) P-C4' energy: -11.051 flat angles C4'-P-C4' energy: -13.378 flat angles P-C4'-P energy: -5.905 tors. eta vs tors. theta energy: -11.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -112.748757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.748757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.748757 (E_RNA) where: Base-Base interactions energy: -64.940 where: short stacking energy: -37.299 Base-Backbone interact. energy: 1.782 local terms energy: -49.590369 where: bonds (distance) C4'-P energy: -15.195 bonds (distance) P-C4' energy: -15.740 flat angles C4'-P-C4' energy: -12.990 flat angles P-C4'-P energy: -2.650 tors. eta vs tors. theta energy: -3.016 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: 7 ===================================== Write number: 358 Temperature: 1.150000 Total energy: -101.717689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.717689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.717689 (E_RNA) where: Base-Base interactions energy: -53.004 where: short stacking energy: -22.105 Base-Backbone interact. energy: -0.062 local terms energy: -48.651287 where: bonds (distance) C4'-P energy: -9.996 bonds (distance) P-C4' energy: -13.605 flat angles C4'-P-C4' energy: -10.462 flat angles P-C4'-P energy: -8.211 tors. eta vs tors. theta energy: -6.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -84.231394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.231394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.231394 (E_RNA) where: Base-Base interactions energy: -32.712 where: short stacking energy: -32.712 Base-Backbone interact. energy: -0.255 local terms energy: -51.263844 where: bonds (distance) C4'-P energy: -14.132 bonds (distance) P-C4' energy: -15.329 flat angles C4'-P-C4' energy: -9.724 flat angles P-C4'-P energy: -11.225 tors. eta vs tors. theta energy: -0.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -88.463662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.463662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.463662 (E_RNA) where: Base-Base interactions energy: -44.734 where: short stacking energy: -24.410 Base-Backbone interact. energy: 0.813 local terms energy: -44.542541 where: bonds (distance) C4'-P energy: -11.938 bonds (distance) P-C4' energy: -10.307 flat angles C4'-P-C4' energy: -9.652 flat angles P-C4'-P energy: -10.835 tors. eta vs tors. theta energy: -1.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -77.343724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.343724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.343724 (E_RNA) where: Base-Base interactions energy: -32.667 where: short stacking energy: -28.134 Base-Backbone interact. energy: -0.840 local terms energy: -43.837546 where: bonds (distance) C4'-P energy: -14.364 bonds (distance) P-C4' energy: -9.455 flat angles C4'-P-C4' energy: -14.813 flat angles P-C4'-P energy: -3.923 tors. eta vs tors. theta energy: -1.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -81.450013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.450013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.450013 (E_RNA) where: Base-Base interactions energy: -25.208 where: short stacking energy: -25.208 Base-Backbone interact. energy: -0.273 local terms energy: -55.969823 where: bonds (distance) C4'-P energy: -11.246 bonds (distance) P-C4' energy: -15.955 flat angles C4'-P-C4' energy: -11.499 flat angles P-C4'-P energy: -10.417 tors. eta vs tors. theta energy: -6.853 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: 2 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -199.515560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.515560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.515560 (E_RNA) where: Base-Base interactions energy: -122.982 where: short stacking energy: -61.811 Base-Backbone interact. energy: -0.012 local terms energy: -76.521275 where: bonds (distance) C4'-P energy: -14.360 bonds (distance) P-C4' energy: -17.717 flat angles C4'-P-C4' energy: -16.811 flat angles P-C4'-P energy: -13.202 tors. eta vs tors. theta energy: -14.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -188.132708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.132708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.132708 (E_RNA) where: Base-Base interactions energy: -111.748 where: short stacking energy: -62.415 Base-Backbone interact. energy: -0.002 local terms energy: -76.382993 where: bonds (distance) C4'-P energy: -14.352 bonds (distance) P-C4' energy: -16.007 flat angles C4'-P-C4' energy: -13.152 flat angles P-C4'-P energy: -14.156 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: 5 ===================================== Write number: 359 Temperature: 1.000000 Total energy: -118.502844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.502844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.502844 (E_RNA) where: Base-Base interactions energy: -59.794 where: short stacking energy: -47.714 Base-Backbone interact. energy: -1.633 local terms energy: -57.075725 where: bonds (distance) C4'-P energy: -16.206 bonds (distance) P-C4' energy: -11.086 flat angles C4'-P-C4' energy: -8.307 flat angles P-C4'-P energy: -9.511 tors. eta vs tors. theta energy: -11.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -125.426861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.426861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.426861 (E_RNA) where: Base-Base interactions energy: -71.887 where: short stacking energy: -33.808 Base-Backbone interact. energy: -0.062 local terms energy: -53.478662 where: bonds (distance) C4'-P energy: -16.288 bonds (distance) P-C4' energy: -14.628 flat angles C4'-P-C4' energy: -9.727 flat angles P-C4'-P energy: -9.813 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: 5, replica: 1 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -100.094370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.094370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.094370 (E_RNA) where: Base-Base interactions energy: -41.481 where: short stacking energy: -39.629 Base-Backbone interact. energy: -0.007 local terms energy: -58.606305 where: bonds (distance) C4'-P energy: -12.723 bonds (distance) P-C4' energy: -17.757 flat angles C4'-P-C4' energy: -14.553 flat angles P-C4'-P energy: -5.433 tors. eta vs tors. theta energy: -8.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -89.875439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.875439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.875439 (E_RNA) where: Base-Base interactions energy: -45.411 where: short stacking energy: -27.336 Base-Backbone interact. energy: -0.171 local terms energy: -44.292758 where: bonds (distance) C4'-P energy: -14.413 bonds (distance) P-C4' energy: -13.140 flat angles C4'-P-C4' energy: -9.415 flat angles P-C4'-P energy: -12.370 tors. eta vs tors. theta energy: 5.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -100.279907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.279907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.279907 (E_RNA) where: Base-Base interactions energy: -45.578 where: short stacking energy: -24.858 Base-Backbone interact. energy: -0.204 local terms energy: -54.498319 where: bonds (distance) C4'-P energy: -13.164 bonds (distance) P-C4' energy: -14.648 flat angles C4'-P-C4' energy: -16.228 flat angles P-C4'-P energy: -9.311 tors. eta vs tors. theta energy: -1.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -88.577100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.577100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.577100 (E_RNA) where: Base-Base interactions energy: -33.352 where: short stacking energy: -33.352 Base-Backbone interact. energy: -0.026 local terms energy: -55.198716 where: bonds (distance) C4'-P energy: -13.001 bonds (distance) P-C4' energy: -11.758 flat angles C4'-P-C4' energy: -12.079 flat angles P-C4'-P energy: -10.531 tors. eta vs tors. theta energy: -7.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -77.361274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.361274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.361274 (E_RNA) where: Base-Base interactions energy: -23.719 where: short stacking energy: -23.970 Base-Backbone interact. energy: -0.306 local terms energy: -53.336436 where: bonds (distance) C4'-P energy: -14.893 bonds (distance) P-C4' energy: -15.631 flat angles C4'-P-C4' energy: -12.868 flat angles P-C4'-P energy: -8.919 tors. eta vs tors. theta energy: -1.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -89.901855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.901855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.901855 (E_RNA) where: Base-Base interactions energy: -43.872 where: short stacking energy: -34.396 Base-Backbone interact. energy: 0.016 local terms energy: -46.046083 where: bonds (distance) C4'-P energy: -7.387 bonds (distance) P-C4' energy: -10.868 flat angles C4'-P-C4' energy: -15.282 flat angles P-C4'-P energy: -10.722 tors. eta vs tors. theta energy: -1.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -196.540604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.540604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.540604 (E_RNA) where: Base-Base interactions energy: -118.358 where: short stacking energy: -70.030 Base-Backbone interact. energy: -0.075 local terms energy: -78.108168 where: bonds (distance) C4'-P energy: -14.210 bonds (distance) P-C4' energy: -18.007 flat angles C4'-P-C4' energy: -17.992 flat angles P-C4'-P energy: -8.225 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: 2, replica: 2 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -197.697898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.697898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.697898 (E_RNA) where: Base-Base interactions energy: -131.491 where: short stacking energy: -68.211 Base-Backbone interact. energy: -0.042 local terms energy: -66.164619 where: bonds (distance) C4'-P energy: -13.545 bonds (distance) P-C4' energy: -13.301 flat angles C4'-P-C4' energy: -16.452 flat angles P-C4'-P energy: -7.381 tors. eta vs tors. theta energy: -15.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -117.633307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.633307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.633307 (E_RNA) where: Base-Base interactions energy: -57.504 where: short stacking energy: -57.504 Base-Backbone interact. energy: -0.136 local terms energy: -59.993169 where: bonds (distance) C4'-P energy: -9.449 bonds (distance) P-C4' energy: -16.949 flat angles C4'-P-C4' energy: -15.463 flat angles P-C4'-P energy: -4.462 tors. eta vs tors. theta energy: -13.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -108.880640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.880640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.880640 (E_RNA) where: Base-Base interactions energy: -48.572 where: short stacking energy: -47.628 Base-Backbone interact. energy: -0.009 local terms energy: -60.299745 where: bonds (distance) C4'-P energy: -15.275 bonds (distance) P-C4' energy: -14.252 flat angles C4'-P-C4' energy: -12.230 flat angles P-C4'-P energy: -8.526 tors. eta vs tors. theta energy: -10.017 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: 10 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -100.826773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.826773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.826773 (E_RNA) where: Base-Base interactions energy: -39.519 where: short stacking energy: -34.503 Base-Backbone interact. energy: -0.631 local terms energy: -60.677021 where: bonds (distance) C4'-P energy: -14.173 bonds (distance) P-C4' energy: -14.861 flat angles C4'-P-C4' energy: -17.146 flat angles P-C4'-P energy: -10.428 tors. eta vs tors. theta energy: -4.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -91.423745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.423745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.423745 (E_RNA) where: Base-Base interactions energy: -36.637 where: short stacking energy: -36.297 Base-Backbone interact. energy: -0.110 local terms energy: -54.676723 where: bonds (distance) C4'-P energy: -13.812 bonds (distance) P-C4' energy: -11.701 flat angles C4'-P-C4' energy: -13.076 flat angles P-C4'-P energy: -6.994 tors. eta vs tors. theta energy: -9.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -87.032500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.032500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.032500 (E_RNA) where: Base-Base interactions energy: -43.670 where: short stacking energy: -33.337 Base-Backbone interact. energy: -0.969 local terms energy: -42.392621 where: bonds (distance) C4'-P energy: -14.894 bonds (distance) P-C4' energy: -12.381 flat angles C4'-P-C4' energy: -13.250 flat angles P-C4'-P energy: -2.587 tors. eta vs tors. theta energy: 0.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -89.806104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.806104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.806104 (E_RNA) where: Base-Base interactions energy: -36.727 where: short stacking energy: -33.214 Base-Backbone interact. energy: 0.211 local terms energy: -53.290279 where: bonds (distance) C4'-P energy: -11.802 bonds (distance) P-C4' energy: -17.077 flat angles C4'-P-C4' energy: -15.626 flat angles P-C4'-P energy: -6.231 tors. eta vs tors. theta energy: -2.555 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: 9 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -83.221207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.221207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.221207 (E_RNA) where: Base-Base interactions energy: -39.818 where: short stacking energy: -17.472 Base-Backbone interact. energy: 0.590 local terms energy: -43.993441 where: bonds (distance) C4'-P energy: -12.624 bonds (distance) P-C4' energy: -15.081 flat angles C4'-P-C4' energy: -15.062 flat angles P-C4'-P energy: -2.534 tors. eta vs tors. theta energy: 1.308 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: 10, replica: 3 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -84.082358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.082358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.082358 (E_RNA) where: Base-Base interactions energy: -34.757 where: short stacking energy: -23.832 Base-Backbone interact. energy: -0.069 local terms energy: -49.256754 where: bonds (distance) C4'-P energy: -3.659 bonds (distance) P-C4' energy: -17.094 flat angles C4'-P-C4' energy: -15.766 flat angles P-C4'-P energy: -8.496 tors. eta vs tors. theta energy: -4.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -193.688230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.688230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.688230 (E_RNA) where: Base-Base interactions energy: -114.898 where: short stacking energy: -65.412 Base-Backbone interact. energy: -0.813 local terms energy: -77.977626 where: bonds (distance) C4'-P energy: -10.588 bonds (distance) P-C4' energy: -18.436 flat angles C4'-P-C4' energy: -18.964 flat angles P-C4'-P energy: -11.858 tors. eta vs tors. theta energy: -18.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -191.026827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.026827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.026827 (E_RNA) where: Base-Base interactions energy: -111.634 where: short stacking energy: -63.632 Base-Backbone interact. energy: -0.030 local terms energy: -79.363687 where: bonds (distance) C4'-P energy: -14.566 bonds (distance) P-C4' energy: -17.399 flat angles C4'-P-C4' energy: -18.969 flat angles P-C4'-P energy: -7.970 tors. eta vs tors. theta energy: -20.458 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: 5 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -120.547809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.547809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.547809 (E_RNA) where: Base-Base interactions energy: -56.908 where: short stacking energy: -56.908 Base-Backbone interact. energy: -0.020 local terms energy: -63.619513 where: bonds (distance) C4'-P energy: -11.326 bonds (distance) P-C4' energy: -13.567 flat angles C4'-P-C4' energy: -16.368 flat angles P-C4'-P energy: -8.277 tors. eta vs tors. theta energy: -14.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -110.391844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.391844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.391844 (E_RNA) where: Base-Base interactions energy: -46.578 where: short stacking energy: -45.787 Base-Backbone interact. energy: -0.012 local terms energy: -63.801289 where: bonds (distance) C4'-P energy: -13.068 bonds (distance) P-C4' energy: -13.298 flat angles C4'-P-C4' energy: -17.947 flat angles P-C4'-P energy: -4.909 tors. eta vs tors. theta energy: -14.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -107.930847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.930847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.930847 (E_RNA) where: Base-Base interactions energy: -47.511 where: short stacking energy: -34.828 Base-Backbone interact. energy: -0.067 local terms energy: -60.352923 where: bonds (distance) C4'-P energy: -12.680 bonds (distance) P-C4' energy: -17.074 flat angles C4'-P-C4' energy: -14.134 flat angles P-C4'-P energy: -8.186 tors. eta vs tors. theta energy: -8.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -90.107421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.107421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.107421 (E_RNA) where: Base-Base interactions energy: -30.161 where: short stacking energy: -20.146 Base-Backbone interact. energy: -0.437 local terms energy: -59.510334 where: bonds (distance) C4'-P energy: -14.042 bonds (distance) P-C4' energy: -13.973 flat angles C4'-P-C4' energy: -15.202 flat angles P-C4'-P energy: -11.577 tors. eta vs tors. theta energy: -4.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -100.973991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.973991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.973991 (E_RNA) where: Base-Base interactions energy: -45.837 where: short stacking energy: -31.684 Base-Backbone interact. energy: -0.407 local terms energy: -54.730738 where: bonds (distance) C4'-P energy: -14.164 bonds (distance) P-C4' energy: -14.305 flat angles C4'-P-C4' energy: -9.769 flat angles P-C4'-P energy: -10.143 tors. eta vs tors. theta energy: -6.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 361 Temperature: 1.250000 Total energy: -83.056235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.056235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.056235 (E_RNA) where: Base-Base interactions energy: -32.633 where: short stacking energy: -25.086 Base-Backbone interact. energy: -0.260 local terms energy: -50.163871 where: bonds (distance) C4'-P energy: -12.525 bonds (distance) P-C4' energy: -17.371 flat angles C4'-P-C4' energy: -13.042 flat angles P-C4'-P energy: -9.677 tors. eta vs tors. theta energy: 2.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -88.725294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.725294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.725294 (E_RNA) where: Base-Base interactions energy: -42.152 where: short stacking energy: -30.572 Base-Backbone interact. energy: -0.115 local terms energy: -46.458008 where: bonds (distance) C4'-P energy: -13.287 bonds (distance) P-C4' energy: -11.974 flat angles C4'-P-C4' energy: -10.438 flat angles P-C4'-P energy: -8.115 tors. eta vs tors. theta energy: -2.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -84.436502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.436502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.436502 (E_RNA) where: Base-Base interactions energy: -35.971 where: short stacking energy: -25.274 Base-Backbone interact. energy: -0.088 local terms energy: -48.378212 where: bonds (distance) C4'-P energy: -13.258 bonds (distance) P-C4' energy: -15.040 flat angles C4'-P-C4' energy: -11.973 flat angles P-C4'-P energy: -4.464 tors. eta vs tors. theta energy: -3.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -195.516340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.516340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.516340 (E_RNA) where: Base-Base interactions energy: -120.617 where: short stacking energy: -62.267 Base-Backbone interact. energy: -0.001 local terms energy: -74.898835 where: bonds (distance) C4'-P energy: -15.808 bonds (distance) P-C4' energy: -13.901 flat angles C4'-P-C4' energy: -17.626 flat angles P-C4'-P energy: -12.531 tors. eta vs tors. theta energy: -15.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -200.772354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.772354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.772354 (E_RNA) where: Base-Base interactions energy: -123.890 where: short stacking energy: -72.345 Base-Backbone interact. energy: -0.525 local terms energy: -76.356730 where: bonds (distance) C4'-P energy: -16.032 bonds (distance) P-C4' energy: -17.003 flat angles C4'-P-C4' energy: -12.635 flat angles P-C4'-P energy: -10.057 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: 3, replica: 5 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -114.394571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.394571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.394571 (E_RNA) where: Base-Base interactions energy: -45.728 where: short stacking energy: -45.728 Base-Backbone interact. energy: -0.051 local terms energy: -68.615730 where: bonds (distance) C4'-P energy: -14.832 bonds (distance) P-C4' energy: -16.908 flat angles C4'-P-C4' energy: -16.214 flat angles P-C4'-P energy: -8.738 tors. eta vs tors. theta energy: -11.924 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: 4 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -109.841281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.841281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.841281 (E_RNA) where: Base-Base interactions energy: -46.784 where: short stacking energy: -45.038 Base-Backbone interact. energy: -0.060 local terms energy: -62.997365 where: bonds (distance) C4'-P energy: -14.906 bonds (distance) P-C4' energy: -16.805 flat angles C4'-P-C4' energy: -13.279 flat angles P-C4'-P energy: -7.647 tors. eta vs tors. theta energy: -10.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 362 Temperature: 1.100000 Total energy: -103.837378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.837378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.837378 (E_RNA) where: Base-Base interactions energy: -44.524 where: short stacking energy: -31.041 Base-Backbone interact. energy: -0.206 local terms energy: -59.107512 where: bonds (distance) C4'-P energy: -14.878 bonds (distance) P-C4' energy: -13.344 flat angles C4'-P-C4' energy: -13.967 flat angles P-C4'-P energy: -9.950 tors. eta vs tors. theta energy: -6.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -111.007791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.007791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.007791 (E_RNA) where: Base-Base interactions energy: -50.857 where: short stacking energy: -36.057 Base-Backbone interact. energy: -0.288 local terms energy: -59.863655 where: bonds (distance) C4'-P energy: -8.659 bonds (distance) P-C4' energy: -15.795 flat angles C4'-P-C4' energy: -11.508 flat angles P-C4'-P energy: -12.500 tors. eta vs tors. theta energy: -11.401 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: 9 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -84.111996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.111996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.111996 (E_RNA) where: Base-Base interactions energy: -31.986 where: short stacking energy: -30.609 Base-Backbone interact. energy: -1.187 local terms energy: -50.939337 where: bonds (distance) C4'-P energy: -11.837 bonds (distance) P-C4' energy: -14.352 flat angles C4'-P-C4' energy: -11.972 flat angles P-C4'-P energy: -6.739 tors. eta vs tors. theta energy: -6.040 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: 1 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -81.964953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.964953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.964953 (E_RNA) where: Base-Base interactions energy: -29.997 where: short stacking energy: -28.489 Base-Backbone interact. energy: -0.130 local terms energy: -51.838515 where: bonds (distance) C4'-P energy: -15.126 bonds (distance) P-C4' energy: -13.562 flat angles C4'-P-C4' energy: -6.150 flat angles P-C4'-P energy: -8.017 tors. eta vs tors. theta energy: -8.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -83.300944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.300944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.300944 (E_RNA) where: Base-Base interactions energy: -29.662 where: short stacking energy: -28.547 Base-Backbone interact. energy: -1.358 local terms energy: -52.281119 where: bonds (distance) C4'-P energy: -14.960 bonds (distance) P-C4' energy: -12.420 flat angles C4'-P-C4' energy: -15.505 flat angles P-C4'-P energy: -9.897 tors. eta vs tors. theta energy: 0.501 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: 362 Temperature: 1.350000 Total energy: -77.670791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.670791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.670791 (E_RNA) where: Base-Base interactions energy: -25.983 where: short stacking energy: -25.983 Base-Backbone interact. energy: -0.077 local terms energy: -51.610656 where: bonds (distance) C4'-P energy: -13.038 bonds (distance) P-C4' energy: -9.880 flat angles C4'-P-C4' energy: -15.252 flat angles P-C4'-P energy: -5.899 tors. eta vs tors. theta energy: -7.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -186.269556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.269556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.269556 (E_RNA) where: Base-Base interactions energy: -116.710 where: short stacking energy: -61.120 Base-Backbone interact. energy: 0.512 local terms energy: -70.071710 where: bonds (distance) C4'-P energy: -16.455 bonds (distance) P-C4' energy: -11.739 flat angles C4'-P-C4' energy: -16.246 flat angles P-C4'-P energy: -10.373 tors. eta vs tors. theta energy: -15.258 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: 2 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -192.714258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.714258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.714258 (E_RNA) where: Base-Base interactions energy: -114.452 where: short stacking energy: -62.871 Base-Backbone interact. energy: -0.000 local terms energy: -78.262104 where: bonds (distance) C4'-P energy: -16.553 bonds (distance) P-C4' energy: -14.602 flat angles C4'-P-C4' energy: -14.429 flat angles P-C4'-P energy: -14.204 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: 3, replica: 5 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -114.917527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.917527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.917527 (E_RNA) where: Base-Base interactions energy: -48.668 where: short stacking energy: -45.164 Base-Backbone interact. energy: -0.013 local terms energy: -66.236525 where: bonds (distance) C4'-P energy: -15.204 bonds (distance) P-C4' energy: -16.400 flat angles C4'-P-C4' energy: -15.644 flat angles P-C4'-P energy: -7.201 tors. eta vs tors. theta energy: -11.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -108.438533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.438533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.438533 (E_RNA) where: Base-Base interactions energy: -43.359 where: short stacking energy: -42.448 Base-Backbone interact. energy: -0.128 local terms energy: -64.951642 where: bonds (distance) C4'-P energy: -13.527 bonds (distance) P-C4' energy: -14.740 flat angles C4'-P-C4' energy: -15.659 flat angles P-C4'-P energy: -8.936 tors. eta vs tors. theta energy: -12.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -96.473084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.473084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.473084 (E_RNA) where: Base-Base interactions energy: -47.595 where: short stacking energy: -39.017 Base-Backbone interact. energy: -0.004 local terms energy: -48.874051 where: bonds (distance) C4'-P energy: -13.539 bonds (distance) P-C4' energy: -14.064 flat angles C4'-P-C4' energy: -13.119 flat angles P-C4'-P energy: -1.232 tors. eta vs tors. theta energy: -6.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -119.833309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.833309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.833309 (E_RNA) where: Base-Base interactions energy: -59.708 where: short stacking energy: -38.324 Base-Backbone interact. energy: -0.218 local terms energy: -59.907480 where: bonds (distance) C4'-P energy: -14.814 bonds (distance) P-C4' energy: -14.585 flat angles C4'-P-C4' energy: -16.589 flat angles P-C4'-P energy: -6.002 tors. eta vs tors. theta energy: -7.916 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: 9 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -103.255308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.255308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.255308 (E_RNA) where: Base-Base interactions energy: -52.553 where: short stacking energy: -23.131 Base-Backbone interact. energy: -0.087 local terms energy: -50.615479 where: bonds (distance) C4'-P energy: -15.531 bonds (distance) P-C4' energy: -15.786 flat angles C4'-P-C4' energy: -14.329 flat angles P-C4'-P energy: -9.006 tors. eta vs tors. theta energy: 4.037 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: 3 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -85.555948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.555948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.555948 (E_RNA) where: Base-Base interactions energy: -37.679 where: short stacking energy: -25.488 Base-Backbone interact. energy: -0.070 local terms energy: -47.807343 where: bonds (distance) C4'-P energy: -13.258 bonds (distance) P-C4' energy: -13.746 flat angles C4'-P-C4' energy: -10.629 flat angles P-C4'-P energy: -6.635 tors. eta vs tors. theta energy: -3.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -76.875961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.875961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.875961 (E_RNA) where: Base-Base interactions energy: -32.640 where: short stacking energy: -29.447 Base-Backbone interact. energy: -0.011 local terms energy: -44.225068 where: bonds (distance) C4'-P energy: -8.603 bonds (distance) P-C4' energy: -14.737 flat angles C4'-P-C4' energy: -10.993 flat angles P-C4'-P energy: -5.332 tors. eta vs tors. theta energy: -4.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -72.061255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.061255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.061255 (E_RNA) where: Base-Base interactions energy: -21.324 where: short stacking energy: -21.279 Base-Backbone interact. energy: -0.055 local terms energy: -50.683024 where: bonds (distance) C4'-P energy: -9.980 bonds (distance) P-C4' energy: -15.340 flat angles C4'-P-C4' energy: -12.109 flat angles P-C4'-P energy: -11.534 tors. eta vs tors. theta energy: -1.720 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: 364 Temperature: 0.900000 Total energy: -207.092270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.092270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.092270 (E_RNA) where: Base-Base interactions energy: -126.406 where: short stacking energy: -77.820 Base-Backbone interact. energy: -2.471 local terms energy: -78.215410 where: bonds (distance) C4'-P energy: -14.016 bonds (distance) P-C4' energy: -13.821 flat angles C4'-P-C4' energy: -16.265 flat angles P-C4'-P energy: -11.995 tors. eta vs tors. theta energy: -22.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -194.881721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.881721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.881721 (E_RNA) where: Base-Base interactions energy: -114.335 where: short stacking energy: -67.971 Base-Backbone interact. energy: -0.018 local terms energy: -80.529141 where: bonds (distance) C4'-P energy: -14.306 bonds (distance) P-C4' energy: -15.473 flat angles C4'-P-C4' energy: -16.857 flat angles P-C4'-P energy: -12.082 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: 8 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -112.029070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.029070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.029070 (E_RNA) where: Base-Base interactions energy: -53.076 where: short stacking energy: -44.203 Base-Backbone interact. energy: -0.009 local terms energy: -58.944637 where: bonds (distance) C4'-P energy: -12.650 bonds (distance) P-C4' energy: -15.018 flat angles C4'-P-C4' energy: -15.390 flat angles P-C4'-P energy: -8.193 tors. eta vs tors. theta energy: -7.693 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: 364 Temperature: 1.050000 Total energy: -109.254870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.254870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.254870 (E_RNA) where: Base-Base interactions energy: -48.862 where: short stacking energy: -34.983 Base-Backbone interact. energy: 0.275 local terms energy: -60.667258 where: bonds (distance) C4'-P energy: -8.087 bonds (distance) P-C4' energy: -15.974 flat angles C4'-P-C4' energy: -16.953 flat angles P-C4'-P energy: -6.244 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: 10 ===================================== Write number: 364 Temperature: 1.100000 Total energy: -121.295654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.295654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.295654 (E_RNA) where: Base-Base interactions energy: -66.911 where: short stacking energy: -45.556 Base-Backbone interact. energy: -0.185 local terms energy: -54.200011 where: bonds (distance) C4'-P energy: -9.892 bonds (distance) P-C4' energy: -11.877 flat angles C4'-P-C4' energy: -12.116 flat angles P-C4'-P energy: -8.578 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: 6, replica: 4 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -86.531831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.531831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.531831 (E_RNA) where: Base-Base interactions energy: -40.246 where: short stacking energy: -40.246 Base-Backbone interact. energy: -0.042 local terms energy: -46.243145 where: bonds (distance) C4'-P energy: -11.299 bonds (distance) P-C4' energy: -9.616 flat angles C4'-P-C4' energy: -13.219 flat angles P-C4'-P energy: -5.181 tors. eta vs tors. theta energy: -6.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -88.817531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.817531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.817531 (E_RNA) where: Base-Base interactions energy: -34.480 where: short stacking energy: -30.180 Base-Backbone interact. energy: -0.084 local terms energy: -54.254016 where: bonds (distance) C4'-P energy: -14.880 bonds (distance) P-C4' energy: -12.651 flat angles C4'-P-C4' energy: -15.608 flat angles P-C4'-P energy: -7.821 tors. eta vs tors. theta energy: -3.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -83.110853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.110853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.110853 (E_RNA) where: Base-Base interactions energy: -30.343 where: short stacking energy: -21.487 Base-Backbone interact. energy: -0.351 local terms energy: -52.416403 where: bonds (distance) C4'-P energy: -15.666 bonds (distance) P-C4' energy: -15.432 flat angles C4'-P-C4' energy: -17.065 flat angles P-C4'-P energy: -5.433 tors. eta vs tors. theta energy: 1.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -71.904133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.904133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.904133 (E_RNA) where: Base-Base interactions energy: -26.796 where: short stacking energy: -16.748 Base-Backbone interact. energy: -0.374 local terms energy: -44.733301 where: bonds (distance) C4'-P energy: -8.646 bonds (distance) P-C4' energy: -14.814 flat angles C4'-P-C4' energy: -11.453 flat angles P-C4'-P energy: -10.434 tors. eta vs tors. theta energy: 0.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -73.709164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.709164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.709164 (E_RNA) where: Base-Base interactions energy: -23.252 where: short stacking energy: -21.276 Base-Backbone interact. energy: 2.149 local terms energy: -52.606146 where: bonds (distance) C4'-P energy: -15.659 bonds (distance) P-C4' energy: -13.276 flat angles C4'-P-C4' energy: -15.771 flat angles P-C4'-P energy: -8.335 tors. eta vs tors. theta energy: 0.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -199.244271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.244271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.244271 (E_RNA) where: Base-Base interactions energy: -124.096 where: short stacking energy: -74.287 Base-Backbone interact. energy: -1.010 local terms energy: -74.139222 where: bonds (distance) C4'-P energy: -14.902 bonds (distance) P-C4' energy: -15.093 flat angles C4'-P-C4' energy: -15.038 flat angles P-C4'-P energy: -9.575 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: 2, replica: 2 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -195.631226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.631226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.631226 (E_RNA) where: Base-Base interactions energy: -119.823 where: short stacking energy: -66.642 Base-Backbone interact. energy: 0.117 local terms energy: -75.924796 where: bonds (distance) C4'-P energy: -17.009 bonds (distance) P-C4' energy: -16.881 flat angles C4'-P-C4' energy: -17.636 flat angles P-C4'-P energy: -10.155 tors. eta vs tors. theta energy: -14.245 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: 8 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -120.578978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.578978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.578978 (E_RNA) where: Base-Base interactions energy: -55.000 where: short stacking energy: -54.469 Base-Backbone interact. energy: -0.083 local terms energy: -65.496158 where: bonds (distance) C4'-P energy: -13.308 bonds (distance) P-C4' energy: -12.898 flat angles C4'-P-C4' energy: -16.528 flat angles P-C4'-P energy: -8.616 tors. eta vs tors. theta energy: -14.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 365 Temperature: 1.050000 Total energy: -111.853565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.853565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.853565 (E_RNA) where: Base-Base interactions energy: -47.162 where: short stacking energy: -36.781 Base-Backbone interact. energy: -0.082 local terms energy: -64.609512 where: bonds (distance) C4'-P energy: -15.117 bonds (distance) P-C4' energy: -17.616 flat angles C4'-P-C4' energy: -13.983 flat angles P-C4'-P energy: -11.135 tors. eta vs tors. theta energy: -6.759 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: 5 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -111.607334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.607334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.607334 (E_RNA) where: Base-Base interactions energy: -51.105 where: short stacking energy: -51.105 Base-Backbone interact. energy: -0.002 local terms energy: -60.500047 where: bonds (distance) C4'-P energy: -16.057 bonds (distance) P-C4' energy: -10.598 flat angles C4'-P-C4' energy: -12.542 flat angles P-C4'-P energy: -8.136 tors. eta vs tors. theta energy: -13.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -99.764266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.764266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.764266 (E_RNA) where: Base-Base interactions energy: -38.337 where: short stacking energy: -32.198 Base-Backbone interact. energy: -0.088 local terms energy: -61.338893 where: bonds (distance) C4'-P energy: -14.085 bonds (distance) P-C4' energy: -17.262 flat angles C4'-P-C4' energy: -14.541 flat angles P-C4'-P energy: -9.378 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: 7, replica: 3 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -92.898979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.898979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.898979 (E_RNA) where: Base-Base interactions energy: -34.700 where: short stacking energy: -33.970 Base-Backbone interact. energy: -0.027 local terms energy: -58.172351 where: bonds (distance) C4'-P energy: -12.770 bonds (distance) P-C4' energy: -16.530 flat angles C4'-P-C4' energy: -13.999 flat angles P-C4'-P energy: -7.164 tors. eta vs tors. theta energy: -7.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -86.320382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.320382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.320382 (E_RNA) where: Base-Base interactions energy: -42.811 where: short stacking energy: -42.528 Base-Backbone interact. energy: -0.088 local terms energy: -43.421470 where: bonds (distance) C4'-P energy: -8.733 bonds (distance) P-C4' energy: -16.354 flat angles C4'-P-C4' energy: -11.514 flat angles P-C4'-P energy: -1.271 tors. eta vs tors. theta energy: -5.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -79.705618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.705618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.705618 (E_RNA) where: Base-Base interactions energy: -25.479 where: short stacking energy: -18.469 Base-Backbone interact. energy: -0.733 local terms energy: -53.493007 where: bonds (distance) C4'-P energy: -13.319 bonds (distance) P-C4' energy: -17.059 flat angles C4'-P-C4' energy: -13.179 flat angles P-C4'-P energy: -5.056 tors. eta vs tors. theta energy: -4.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -73.889711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.889711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.889711 (E_RNA) where: Base-Base interactions energy: -26.026 where: short stacking energy: -26.026 Base-Backbone interact. energy: 0.776 local terms energy: -48.640148 where: bonds (distance) C4'-P energy: -13.615 bonds (distance) P-C4' energy: -11.701 flat angles C4'-P-C4' energy: -13.807 flat angles P-C4'-P energy: -5.475 tors. eta vs tors. theta energy: -4.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -197.739696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.739696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.739696 (E_RNA) where: Base-Base interactions energy: -119.814 where: short stacking energy: -70.710 Base-Backbone interact. energy: -0.042 local terms energy: -77.883985 where: bonds (distance) C4'-P energy: -15.001 bonds (distance) P-C4' energy: -15.340 flat angles C4'-P-C4' energy: -14.760 flat angles P-C4'-P energy: -13.047 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: 2, replica: 6 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -201.985687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.985687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.985687 (E_RNA) where: Base-Base interactions energy: -126.105 where: short stacking energy: -77.817 Base-Backbone interact. energy: -0.004 local terms energy: -75.876269 where: bonds (distance) C4'-P energy: -14.083 bonds (distance) P-C4' energy: -14.290 flat angles C4'-P-C4' energy: -16.291 flat angles P-C4'-P energy: -9.437 tors. eta vs tors. theta energy: -21.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -126.200689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.200689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.200689 (E_RNA) where: Base-Base interactions energy: -57.952 where: short stacking energy: -57.952 Base-Backbone interact. energy: -0.002 local terms energy: -68.246916 where: bonds (distance) C4'-P energy: -16.979 bonds (distance) P-C4' energy: -16.367 flat angles C4'-P-C4' energy: -14.586 flat angles P-C4'-P energy: -8.451 tors. eta vs tors. theta energy: -11.863 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: 10 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -115.447522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.447522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.447522 (E_RNA) where: Base-Base interactions energy: -47.907 where: short stacking energy: -44.985 Base-Backbone interact. energy: 0.545 local terms energy: -68.085850 where: bonds (distance) C4'-P energy: -13.411 bonds (distance) P-C4' energy: -16.083 flat angles C4'-P-C4' energy: -13.583 flat angles P-C4'-P energy: -12.972 tors. eta vs tors. theta energy: -12.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -104.843818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.843818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.843818 (E_RNA) where: Base-Base interactions energy: -39.800 where: short stacking energy: -39.468 Base-Backbone interact. energy: -0.098 local terms energy: -64.945725 where: bonds (distance) C4'-P energy: -13.159 bonds (distance) P-C4' energy: -15.354 flat angles C4'-P-C4' energy: -15.873 flat angles P-C4'-P energy: -10.904 tors. eta vs tors. theta energy: -9.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -95.412154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.412154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.412154 (E_RNA) where: Base-Base interactions energy: -42.312 where: short stacking energy: -26.341 Base-Backbone interact. energy: -0.058 local terms energy: -53.042473 where: bonds (distance) C4'-P energy: -15.178 bonds (distance) P-C4' energy: -15.234 flat angles C4'-P-C4' energy: -9.946 flat angles P-C4'-P energy: -8.561 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: 7, replica: 1 ===================================== Write number: 366 Temperature: 1.200000 Total energy: -85.851903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.851903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.851903 (E_RNA) where: Base-Base interactions energy: -31.518 where: short stacking energy: -31.518 Base-Backbone interact. energy: -0.164 local terms energy: -54.170404 where: bonds (distance) C4'-P energy: -15.912 bonds (distance) P-C4' energy: -15.441 flat angles C4'-P-C4' energy: -12.271 flat angles P-C4'-P energy: -4.372 tors. eta vs tors. theta energy: -6.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -96.055306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.055306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.055306 (E_RNA) where: Base-Base interactions energy: -42.094 where: short stacking energy: -43.394 Base-Backbone interact. energy: -0.073 local terms energy: -53.887772 where: bonds (distance) C4'-P energy: -9.073 bonds (distance) P-C4' energy: -15.800 flat angles C4'-P-C4' energy: -10.596 flat angles P-C4'-P energy: -12.856 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: 9, replica: 7 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -79.977026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.977026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.977026 (E_RNA) where: Base-Base interactions energy: -31.530 where: short stacking energy: -29.521 Base-Backbone interact. energy: -0.380 local terms energy: -48.066747 where: bonds (distance) C4'-P energy: -9.399 bonds (distance) P-C4' energy: -17.491 flat angles C4'-P-C4' energy: -11.350 flat angles P-C4'-P energy: -6.434 tors. eta vs tors. theta energy: -3.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -68.799691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -68.799691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -68.799691 (E_RNA) where: Base-Base interactions energy: -20.936 where: short stacking energy: -18.730 Base-Backbone interact. energy: -0.170 local terms energy: -47.693077 where: bonds (distance) C4'-P energy: -13.618 bonds (distance) P-C4' energy: -14.570 flat angles C4'-P-C4' energy: -14.758 flat angles P-C4'-P energy: -6.480 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: 367 Temperature: 0.900000 Total energy: -203.296197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.296197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.296197 (E_RNA) where: Base-Base interactions energy: -122.268 where: short stacking energy: -71.846 Base-Backbone interact. energy: -1.485 local terms energy: -79.543085 where: bonds (distance) C4'-P energy: -14.003 bonds (distance) P-C4' energy: -14.521 flat angles C4'-P-C4' energy: -16.436 flat angles P-C4'-P energy: -12.340 tors. eta vs tors. theta energy: -22.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -192.503927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.503927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.503927 (E_RNA) where: Base-Base interactions energy: -113.307 where: short stacking energy: -59.791 Base-Backbone interact. energy: -0.411 local terms energy: -78.786461 where: bonds (distance) C4'-P energy: -15.870 bonds (distance) P-C4' energy: -16.543 flat angles C4'-P-C4' energy: -17.622 flat angles P-C4'-P energy: -11.768 tors. eta vs tors. theta energy: -16.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -127.293617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.293617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.293617 (E_RNA) where: Base-Base interactions energy: -56.653 where: short stacking energy: -56.653 Base-Backbone interact. energy: -0.000 local terms energy: -70.639923 where: bonds (distance) C4'-P energy: -15.726 bonds (distance) P-C4' energy: -14.285 flat angles C4'-P-C4' energy: -17.641 flat angles P-C4'-P energy: -6.374 tors. eta vs tors. theta energy: -16.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 367 Temperature: 1.050000 Total energy: -111.027561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.027561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.027561 (E_RNA) where: Base-Base interactions energy: -45.948 where: short stacking energy: -40.420 Base-Backbone interact. energy: -0.029 local terms energy: -65.050944 where: bonds (distance) C4'-P energy: -14.757 bonds (distance) P-C4' energy: -14.132 flat angles C4'-P-C4' energy: -15.282 flat angles P-C4'-P energy: -12.077 tors. eta vs tors. theta energy: -8.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -102.623524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.623524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.623524 (E_RNA) where: Base-Base interactions energy: -46.668 where: short stacking energy: -36.250 Base-Backbone interact. energy: -0.105 local terms energy: -55.850418 where: bonds (distance) C4'-P energy: -13.469 bonds (distance) P-C4' energy: -16.985 flat angles C4'-P-C4' energy: -10.843 flat angles P-C4'-P energy: -8.206 tors. eta vs tors. theta energy: -6.348 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: 1 ===================================== Write number: 367 Temperature: 1.150000 Total energy: -102.026852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.026852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.026852 (E_RNA) where: Base-Base interactions energy: -45.385 where: short stacking energy: -45.385 Base-Backbone interact. energy: -0.326 local terms energy: -56.315183 where: bonds (distance) C4'-P energy: -14.529 bonds (distance) P-C4' energy: -12.482 flat angles C4'-P-C4' energy: -14.596 flat angles P-C4'-P energy: 2.322 tors. eta vs tors. theta energy: -17.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -90.706392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.706392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.706392 (E_RNA) where: Base-Base interactions energy: -33.108 where: short stacking energy: -31.601 Base-Backbone interact. energy: -0.090 local terms energy: -57.508694 where: bonds (distance) C4'-P energy: -14.778 bonds (distance) P-C4' energy: -16.590 flat angles C4'-P-C4' energy: -13.117 flat angles P-C4'-P energy: -8.418 tors. eta vs tors. theta energy: -4.605 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: 7 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -104.237255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.237255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.237255 (E_RNA) where: Base-Base interactions energy: -40.641 where: short stacking energy: -37.967 Base-Backbone interact. energy: -0.168 local terms energy: -63.428180 where: bonds (distance) C4'-P energy: -12.454 bonds (distance) P-C4' energy: -16.118 flat angles C4'-P-C4' energy: -15.550 flat angles P-C4'-P energy: -10.216 tors. eta vs tors. theta energy: -9.090 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: 367 Temperature: 1.300000 Total energy: -83.257864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.257864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.257864 (E_RNA) where: Base-Base interactions energy: -28.692 where: short stacking energy: -26.796 Base-Backbone interact. energy: 2.167 local terms energy: -56.732742 where: bonds (distance) C4'-P energy: -11.320 bonds (distance) P-C4' energy: -17.072 flat angles C4'-P-C4' energy: -14.794 flat angles P-C4'-P energy: -8.774 tors. eta vs tors. theta energy: -4.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -80.757440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.757440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.757440 (E_RNA) where: Base-Base interactions energy: -26.789 where: short stacking energy: -22.809 Base-Backbone interact. energy: -0.053 local terms energy: -53.915682 where: bonds (distance) C4'-P energy: -16.305 bonds (distance) P-C4' energy: -11.454 flat angles C4'-P-C4' energy: -11.820 flat angles P-C4'-P energy: -7.240 tors. eta vs tors. theta energy: -7.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -198.692003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.692003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.692003 (E_RNA) where: Base-Base interactions energy: -120.036 where: short stacking energy: -67.247 Base-Backbone interact. energy: -0.009 local terms energy: -78.647517 where: bonds (distance) C4'-P energy: -14.842 bonds (distance) P-C4' energy: -13.396 flat angles C4'-P-C4' energy: -18.158 flat angles P-C4'-P energy: -10.088 tors. eta vs tors. theta energy: -22.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -209.143731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.143731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.143731 (E_RNA) where: Base-Base interactions energy: -130.391 where: short stacking energy: -71.141 Base-Backbone interact. energy: -0.002 local terms energy: -78.750646 where: bonds (distance) C4'-P energy: -14.994 bonds (distance) P-C4' energy: -17.660 flat angles C4'-P-C4' energy: -16.154 flat angles P-C4'-P energy: -9.557 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: 3, replica: 10 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -119.460176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.460176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.460176 (E_RNA) where: Base-Base interactions energy: -53.092 where: short stacking energy: -47.282 Base-Backbone interact. energy: 0.328 local terms energy: -66.695485 where: bonds (distance) C4'-P energy: -16.689 bonds (distance) P-C4' energy: -13.891 flat angles C4'-P-C4' energy: -15.486 flat angles P-C4'-P energy: -12.140 tors. eta vs tors. theta energy: -8.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 368 Temperature: 1.050000 Total energy: -108.490958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.490958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.490958 (E_RNA) where: Base-Base interactions energy: -46.052 where: short stacking energy: -43.084 Base-Backbone interact. energy: -0.136 local terms energy: -62.302881 where: bonds (distance) C4'-P energy: -11.178 bonds (distance) P-C4' energy: -16.765 flat angles C4'-P-C4' energy: -10.216 flat angles P-C4'-P energy: -12.338 tors. eta vs tors. theta energy: -11.806 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: 4 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -101.714784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.714784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.714784 (E_RNA) where: Base-Base interactions energy: -36.929 where: short stacking energy: -36.929 Base-Backbone interact. energy: -0.079 local terms energy: -64.706767 where: bonds (distance) C4'-P energy: -13.175 bonds (distance) P-C4' energy: -17.681 flat angles C4'-P-C4' energy: -14.386 flat angles P-C4'-P energy: -8.725 tors. eta vs tors. theta energy: -10.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -108.476104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.476104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.476104 (E_RNA) where: Base-Base interactions energy: -48.937 where: short stacking energy: -38.117 Base-Backbone interact. energy: 3.262 local terms energy: -62.801366 where: bonds (distance) C4'-P energy: -16.202 bonds (distance) P-C4' energy: -17.397 flat angles C4'-P-C4' energy: -16.902 flat angles P-C4'-P energy: -4.268 tors. eta vs tors. theta energy: -8.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -92.719510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.719510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.719510 (E_RNA) where: Base-Base interactions energy: -38.000 where: short stacking energy: -38.000 Base-Backbone interact. energy: -0.283 local terms energy: -54.436667 where: bonds (distance) C4'-P energy: -13.800 bonds (distance) P-C4' energy: -12.843 flat angles C4'-P-C4' energy: -10.285 flat angles P-C4'-P energy: -9.326 tors. eta vs tors. theta energy: -8.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -87.103021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.103021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.103021 (E_RNA) where: Base-Base interactions energy: -32.564 where: short stacking energy: -32.564 Base-Backbone interact. energy: -0.072 local terms energy: -54.466975 where: bonds (distance) C4'-P energy: -9.930 bonds (distance) P-C4' energy: -17.414 flat angles C4'-P-C4' energy: -13.684 flat angles P-C4'-P energy: -8.223 tors. eta vs tors. theta energy: -5.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -93.025472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.025472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.025472 (E_RNA) where: Base-Base interactions energy: -41.436 where: short stacking energy: -37.717 Base-Backbone interact. energy: -0.148 local terms energy: -51.441407 where: bonds (distance) C4'-P energy: -10.479 bonds (distance) P-C4' energy: -11.943 flat angles C4'-P-C4' energy: -15.505 flat angles P-C4'-P energy: -9.458 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: 3 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -68.184092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -68.184092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -68.184092 (E_RNA) where: Base-Base interactions energy: -28.321 where: short stacking energy: -21.630 Base-Backbone interact. energy: -0.290 local terms energy: -39.573135 where: bonds (distance) C4'-P energy: -11.970 bonds (distance) P-C4' energy: -10.442 flat angles C4'-P-C4' energy: -7.031 flat angles P-C4'-P energy: -10.103 tors. eta vs tors. theta energy: -0.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -196.767285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.767285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.767285 (E_RNA) where: Base-Base interactions energy: -119.466 where: short stacking energy: -74.321 Base-Backbone interact. energy: -0.013 local terms energy: -77.287855 where: bonds (distance) C4'-P energy: -15.204 bonds (distance) P-C4' energy: -13.801 flat angles C4'-P-C4' energy: -14.625 flat angles P-C4'-P energy: -11.991 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: 2, replica: 2 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -190.330438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.330438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.330438 (E_RNA) where: Base-Base interactions energy: -112.922 where: short stacking energy: -66.439 Base-Backbone interact. energy: -0.374 local terms energy: -77.034231 where: bonds (distance) C4'-P energy: -14.863 bonds (distance) P-C4' energy: -16.103 flat angles C4'-P-C4' energy: -15.555 flat angles P-C4'-P energy: -11.753 tors. eta vs tors. theta energy: -18.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -117.131027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.131027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.131027 (E_RNA) where: Base-Base interactions energy: -55.709 where: short stacking energy: -43.522 Base-Backbone interact. energy: -0.104 local terms energy: -61.317908 where: bonds (distance) C4'-P energy: -12.148 bonds (distance) P-C4' energy: -15.807 flat angles C4'-P-C4' energy: -14.038 flat angles P-C4'-P energy: -8.220 tors. eta vs tors. theta energy: -11.105 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: 4 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -101.079963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.079963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.079963 (E_RNA) where: Base-Base interactions energy: -39.025 where: short stacking energy: -39.025 Base-Backbone interact. energy: -0.107 local terms energy: -61.947900 where: bonds (distance) C4'-P energy: -16.314 bonds (distance) P-C4' energy: -15.554 flat angles C4'-P-C4' energy: -14.302 flat angles P-C4'-P energy: -9.594 tors. eta vs tors. theta energy: -6.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -102.984730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.984730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.984730 (E_RNA) where: Base-Base interactions energy: -43.109 where: short stacking energy: -40.231 Base-Backbone interact. energy: -0.096 local terms energy: -59.780153 where: bonds (distance) C4'-P energy: -12.195 bonds (distance) P-C4' energy: -16.858 flat angles C4'-P-C4' energy: -11.515 flat angles P-C4'-P energy: -10.191 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: 6, replica: 1 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -101.395414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.395414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.395414 (E_RNA) where: Base-Base interactions energy: -42.699 where: short stacking energy: -39.524 Base-Backbone interact. energy: 1.816 local terms energy: -60.512354 where: bonds (distance) C4'-P energy: -14.289 bonds (distance) P-C4' energy: -14.219 flat angles C4'-P-C4' energy: -11.631 flat angles P-C4'-P energy: -13.096 tors. eta vs tors. theta energy: -7.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -81.198918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.198918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.198918 (E_RNA) where: Base-Base interactions energy: -32.790 where: short stacking energy: -32.790 Base-Backbone interact. energy: -0.209 local terms energy: -48.199832 where: bonds (distance) C4'-P energy: -10.993 bonds (distance) P-C4' energy: -14.406 flat angles C4'-P-C4' energy: -11.204 flat angles P-C4'-P energy: -4.379 tors. eta vs tors. theta energy: -7.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -78.729989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.729989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.729989 (E_RNA) where: Base-Base interactions energy: -20.368 where: short stacking energy: -20.368 Base-Backbone interact. energy: -0.043 local terms energy: -58.319371 where: bonds (distance) C4'-P energy: -15.904 bonds (distance) P-C4' energy: -13.121 flat angles C4'-P-C4' energy: -15.955 flat angles P-C4'-P energy: -7.597 tors. eta vs tors. theta energy: -5.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -85.562025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.562025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.562025 (E_RNA) where: Base-Base interactions energy: -33.350 where: short stacking energy: -26.364 Base-Backbone interact. energy: -0.020 local terms energy: -52.192216 where: bonds (distance) C4'-P energy: -13.601 bonds (distance) P-C4' energy: -15.015 flat angles C4'-P-C4' energy: -14.213 flat angles P-C4'-P energy: -5.156 tors. eta vs tors. theta energy: -4.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -87.819065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.819065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.819065 (E_RNA) where: Base-Base interactions energy: -39.095 where: short stacking energy: -18.121 Base-Backbone interact. energy: 0.936 local terms energy: -49.659993 where: bonds (distance) C4'-P energy: -10.998 bonds (distance) P-C4' energy: -16.206 flat angles C4'-P-C4' energy: -16.190 flat angles P-C4'-P energy: -3.085 tors. eta vs tors. theta energy: -3.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -202.840662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.840662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.840662 (E_RNA) where: Base-Base interactions energy: -122.637 where: short stacking energy: -71.709 Base-Backbone interact. energy: 0.220 local terms energy: -80.423078 where: bonds (distance) C4'-P energy: -14.744 bonds (distance) P-C4' energy: -15.020 flat angles C4'-P-C4' energy: -17.336 flat angles P-C4'-P energy: -11.887 tors. eta vs tors. theta energy: -21.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -192.720173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.720173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.720173 (E_RNA) where: Base-Base interactions energy: -120.958 where: short stacking energy: -72.188 Base-Backbone interact. energy: -0.004 local terms energy: -71.757613 where: bonds (distance) C4'-P energy: -15.498 bonds (distance) P-C4' energy: -13.851 flat angles C4'-P-C4' energy: -14.206 flat angles P-C4'-P energy: -10.653 tors. eta vs tors. theta energy: -17.550 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: 3, replica: 10 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -120.106689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.106689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.106689 (E_RNA) where: Base-Base interactions energy: -50.563 where: short stacking energy: -50.563 Base-Backbone interact. energy: 2.409 local terms energy: -71.952092 where: bonds (distance) C4'-P energy: -14.749 bonds (distance) P-C4' energy: -17.890 flat angles C4'-P-C4' energy: -16.609 flat angles P-C4'-P energy: -8.711 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: 4, replica: 4 ===================================== Write number: 370 Temperature: 1.050000 Total energy: -120.716949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.716949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.716949 (E_RNA) where: Base-Base interactions energy: -52.774 where: short stacking energy: -51.646 Base-Backbone interact. energy: -0.028 local terms energy: -67.914275 where: bonds (distance) C4'-P energy: -14.343 bonds (distance) P-C4' energy: -13.809 flat angles C4'-P-C4' energy: -18.568 flat angles P-C4'-P energy: -11.842 tors. eta vs tors. theta energy: -9.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -100.317273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.317273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.317273 (E_RNA) where: Base-Base interactions energy: -34.693 where: short stacking energy: -32.020 Base-Backbone interact. energy: 0.803 local terms energy: -66.427282 where: bonds (distance) C4'-P energy: -15.364 bonds (distance) P-C4' energy: -15.582 flat angles C4'-P-C4' energy: -17.090 flat angles P-C4'-P energy: -12.340 tors. eta vs tors. theta energy: -6.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -111.489087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.489087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.489087 (E_RNA) where: Base-Base interactions energy: -49.439 where: short stacking energy: -35.091 Base-Backbone interact. energy: 0.747 local terms energy: -62.797248 where: bonds (distance) C4'-P energy: -13.623 bonds (distance) P-C4' energy: -15.169 flat angles C4'-P-C4' energy: -13.971 flat angles P-C4'-P energy: -12.652 tors. eta vs tors. theta energy: -7.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -98.413174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.413174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.413174 (E_RNA) where: Base-Base interactions energy: -45.658 where: short stacking energy: -29.016 Base-Backbone interact. energy: -0.015 local terms energy: -52.739946 where: bonds (distance) C4'-P energy: -12.210 bonds (distance) P-C4' energy: -13.986 flat angles C4'-P-C4' energy: -10.473 flat angles P-C4'-P energy: -12.794 tors. eta vs tors. theta energy: -3.277 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: 7 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -82.210540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.210540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.210540 (E_RNA) where: Base-Base interactions energy: -30.768 where: short stacking energy: -23.958 Base-Backbone interact. energy: 0.665 local terms energy: -52.106672 where: bonds (distance) C4'-P energy: -9.871 bonds (distance) P-C4' energy: -15.732 flat angles C4'-P-C4' energy: -13.508 flat angles P-C4'-P energy: -9.188 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: 9, replica: 3 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -79.385383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.385383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.385383 (E_RNA) where: Base-Base interactions energy: -18.442 where: short stacking energy: -15.338 Base-Backbone interact. energy: -0.061 local terms energy: -60.881702 where: bonds (distance) C4'-P energy: -16.074 bonds (distance) P-C4' energy: -15.129 flat angles C4'-P-C4' energy: -12.981 flat angles P-C4'-P energy: -8.169 tors. eta vs tors. theta energy: -8.530 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: 5 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -75.480089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.480089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.480089 (E_RNA) where: Base-Base interactions energy: -34.642 where: short stacking energy: -28.475 Base-Backbone interact. energy: -1.150 local terms energy: -39.688859 where: bonds (distance) C4'-P energy: -7.819 bonds (distance) P-C4' energy: -14.951 flat angles C4'-P-C4' energy: -12.649 flat angles P-C4'-P energy: -4.691 tors. eta vs tors. theta energy: 0.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -194.109404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.109404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.109404 (E_RNA) where: Base-Base interactions energy: -116.639 where: short stacking energy: -71.110 Base-Backbone interact. energy: -0.071 local terms energy: -77.399363 where: bonds (distance) C4'-P energy: -15.337 bonds (distance) P-C4' energy: -14.039 flat angles C4'-P-C4' energy: -16.401 flat angles P-C4'-P energy: -11.383 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: 2, replica: 6 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -194.028739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.028739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.028739 (E_RNA) where: Base-Base interactions energy: -117.686 where: short stacking energy: -62.073 Base-Backbone interact. energy: -0.102 local terms energy: -76.240536 where: bonds (distance) C4'-P energy: -14.668 bonds (distance) P-C4' energy: -14.250 flat angles C4'-P-C4' energy: -17.148 flat angles P-C4'-P energy: -12.867 tors. eta vs tors. theta energy: -17.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -120.385135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.385135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.385135 (E_RNA) where: Base-Base interactions energy: -53.089 where: short stacking energy: -51.524 Base-Backbone interact. energy: 0.141 local terms energy: -67.437127 where: bonds (distance) C4'-P energy: -16.224 bonds (distance) P-C4' energy: -14.787 flat angles C4'-P-C4' energy: -10.649 flat angles P-C4'-P energy: -10.270 tors. eta vs tors. theta energy: -15.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -121.433474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.433474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.433474 (E_RNA) where: Base-Base interactions energy: -60.605 where: short stacking energy: -51.541 Base-Backbone interact. energy: -0.461 local terms energy: -60.367692 where: bonds (distance) C4'-P energy: -14.236 bonds (distance) P-C4' energy: -17.527 flat angles C4'-P-C4' energy: -12.015 flat angles P-C4'-P energy: -4.216 tors. eta vs tors. theta energy: -12.374 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: 4 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -116.222732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.222732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.222732 (E_RNA) where: Base-Base interactions energy: -53.897 where: short stacking energy: -46.022 Base-Backbone interact. energy: -1.213 local terms energy: -61.112409 where: bonds (distance) C4'-P energy: -13.560 bonds (distance) P-C4' energy: -16.041 flat angles C4'-P-C4' energy: -12.542 flat angles P-C4'-P energy: -6.280 tors. eta vs tors. theta energy: -12.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -99.773901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.773901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.773901 (E_RNA) where: Base-Base interactions energy: -42.917 where: short stacking energy: -42.917 Base-Backbone interact. energy: -0.131 local terms energy: -56.726455 where: bonds (distance) C4'-P energy: -12.736 bonds (distance) P-C4' energy: -12.201 flat angles C4'-P-C4' energy: -14.000 flat angles P-C4'-P energy: -6.946 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: 8 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -89.953707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.953707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.953707 (E_RNA) where: Base-Base interactions energy: -31.685 where: short stacking energy: -26.238 Base-Backbone interact. energy: -0.169 local terms energy: -58.099507 where: bonds (distance) C4'-P energy: -17.560 bonds (distance) P-C4' energy: -14.789 flat angles C4'-P-C4' energy: -13.136 flat angles P-C4'-P energy: -10.186 tors. eta vs tors. theta energy: -2.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -84.721524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.721524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.721524 (E_RNA) where: Base-Base interactions energy: -36.365 where: short stacking energy: -35.156 Base-Backbone interact. energy: -0.320 local terms energy: -48.036350 where: bonds (distance) C4'-P energy: -8.509 bonds (distance) P-C4' energy: -15.666 flat angles C4'-P-C4' energy: -15.164 flat angles P-C4'-P energy: -4.369 tors. eta vs tors. theta energy: -4.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -94.439816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.439816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.439816 (E_RNA) where: Base-Base interactions energy: -45.975 where: short stacking energy: -40.516 Base-Backbone interact. energy: -0.119 local terms energy: -48.345746 where: bonds (distance) C4'-P energy: -11.913 bonds (distance) P-C4' energy: -10.639 flat angles C4'-P-C4' energy: -13.282 flat angles P-C4'-P energy: -6.391 tors. eta vs tors. theta energy: -6.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -74.573075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.573075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.573075 (E_RNA) where: Base-Base interactions energy: -27.330 where: short stacking energy: -27.330 Base-Backbone interact. energy: -0.384 local terms energy: -46.858640 where: bonds (distance) C4'-P energy: -8.543 bonds (distance) P-C4' energy: -13.075 flat angles C4'-P-C4' energy: -11.383 flat angles P-C4'-P energy: -8.919 tors. eta vs tors. theta energy: -4.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -202.983093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.983093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.983093 (E_RNA) where: Base-Base interactions energy: -127.193 where: short stacking energy: -64.110 Base-Backbone interact. energy: -0.060 local terms energy: -75.730198 where: bonds (distance) C4'-P energy: -14.302 bonds (distance) P-C4' energy: -14.620 flat angles C4'-P-C4' energy: -16.654 flat angles P-C4'-P energy: -13.927 tors. eta vs tors. theta energy: -16.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -197.461577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.461577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.461577 (E_RNA) where: Base-Base interactions energy: -123.115 where: short stacking energy: -75.007 Base-Backbone interact. energy: -0.028 local terms energy: -74.318656 where: bonds (distance) C4'-P energy: -13.478 bonds (distance) P-C4' energy: -14.179 flat angles C4'-P-C4' energy: -16.130 flat angles P-C4'-P energy: -9.268 tors. eta vs tors. theta energy: -21.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -139.901782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.901782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.901782 (E_RNA) where: Base-Base interactions energy: -72.065 where: short stacking energy: -38.795 Base-Backbone interact. energy: 0.124 local terms energy: -67.960864 where: bonds (distance) C4'-P energy: -16.801 bonds (distance) P-C4' energy: -12.662 flat angles C4'-P-C4' energy: -16.003 flat angles P-C4'-P energy: -11.502 tors. eta vs tors. theta energy: -10.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -112.283210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.283210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.283210 (E_RNA) where: Base-Base interactions energy: -48.332 where: short stacking energy: -42.770 Base-Backbone interact. energy: -0.018 local terms energy: -63.933768 where: bonds (distance) C4'-P energy: -15.473 bonds (distance) P-C4' energy: -12.184 flat angles C4'-P-C4' energy: -16.285 flat angles P-C4'-P energy: -11.670 tors. eta vs tors. theta energy: -8.321 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: 9 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -97.480021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.480021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.480021 (E_RNA) where: Base-Base interactions energy: -48.524 where: short stacking energy: -35.748 Base-Backbone interact. energy: -0.143 local terms energy: -48.813065 where: bonds (distance) C4'-P energy: -15.097 bonds (distance) P-C4' energy: -14.828 flat angles C4'-P-C4' energy: -9.250 flat angles P-C4'-P energy: -4.485 tors. eta vs tors. theta energy: -5.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -89.647258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.647258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.647258 (E_RNA) where: Base-Base interactions energy: -39.984 where: short stacking energy: -38.179 Base-Backbone interact. energy: -0.086 local terms energy: -49.577187 where: bonds (distance) C4'-P energy: -10.284 bonds (distance) P-C4' energy: -14.846 flat angles C4'-P-C4' energy: -11.984 flat angles P-C4'-P energy: -6.134 tors. eta vs tors. theta energy: -6.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -84.162965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.162965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.162965 (E_RNA) where: Base-Base interactions energy: -34.039 where: short stacking energy: -28.642 Base-Backbone interact. energy: -0.291 local terms energy: -49.833553 where: bonds (distance) C4'-P energy: -13.320 bonds (distance) P-C4' energy: -15.188 flat angles C4'-P-C4' energy: -10.887 flat angles P-C4'-P energy: -11.925 tors. eta vs tors. theta energy: 1.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -81.498201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.498201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.498201 (E_RNA) where: Base-Base interactions energy: -30.344 where: short stacking energy: -30.344 Base-Backbone interact. energy: -0.356 local terms energy: -50.798649 where: bonds (distance) C4'-P energy: -15.341 bonds (distance) P-C4' energy: -14.500 flat angles C4'-P-C4' energy: -10.994 flat angles P-C4'-P energy: -7.667 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: 9, replica: 5 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -78.274360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.274360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.274360 (E_RNA) where: Base-Base interactions energy: -27.892 where: short stacking energy: -26.369 Base-Backbone interact. energy: -0.193 local terms energy: -50.188813 where: bonds (distance) C4'-P energy: -9.411 bonds (distance) P-C4' energy: -15.635 flat angles C4'-P-C4' energy: -13.047 flat angles P-C4'-P energy: -8.663 tors. eta vs tors. theta energy: -3.434 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: 10, replica: 7 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -86.725770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.725770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.725770 (E_RNA) where: Base-Base interactions energy: -35.782 where: short stacking energy: -34.295 Base-Backbone interact. energy: -0.285 local terms energy: -50.658821 where: bonds (distance) C4'-P energy: -4.261 bonds (distance) P-C4' energy: -16.228 flat angles C4'-P-C4' energy: -13.681 flat angles P-C4'-P energy: -10.273 tors. eta vs tors. theta energy: -6.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -199.402197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.402197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.402197 (E_RNA) where: Base-Base interactions energy: -123.396 where: short stacking energy: -75.561 Base-Backbone interact. energy: -0.077 local terms energy: -75.929816 where: bonds (distance) C4'-P energy: -14.754 bonds (distance) P-C4' energy: -15.522 flat angles C4'-P-C4' energy: -15.404 flat angles P-C4'-P energy: -12.050 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: 2, replica: 2 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -202.295211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.295211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.295211 (E_RNA) where: Base-Base interactions energy: -120.813 where: short stacking energy: -74.146 Base-Backbone interact. energy: -0.001 local terms energy: -81.481186 where: bonds (distance) C4'-P energy: -17.307 bonds (distance) P-C4' energy: -16.470 flat angles C4'-P-C4' energy: -13.273 flat angles P-C4'-P energy: -12.577 tors. eta vs tors. theta energy: -21.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -155.662630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.662630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.662630 (E_RNA) where: Base-Base interactions energy: -90.573 where: short stacking energy: -49.461 Base-Backbone interact. energy: -0.005 local terms energy: -65.084203 where: bonds (distance) C4'-P energy: -11.648 bonds (distance) P-C4' energy: -15.522 flat angles C4'-P-C4' energy: -16.821 flat angles P-C4'-P energy: -10.800 tors. eta vs tors. theta energy: -10.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -124.454625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.454625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.454625 (E_RNA) where: Base-Base interactions energy: -62.982 where: short stacking energy: -48.052 Base-Backbone interact. energy: -1.024 local terms energy: -60.448473 where: bonds (distance) C4'-P energy: -11.436 bonds (distance) P-C4' energy: -16.225 flat angles C4'-P-C4' energy: -14.614 flat angles P-C4'-P energy: -11.136 tors. eta vs tors. theta energy: -7.037 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: 9 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -101.266247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.266247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.266247 (E_RNA) where: Base-Base interactions energy: -54.708 where: short stacking energy: -44.811 Base-Backbone interact. energy: -0.061 local terms energy: -46.496986 where: bonds (distance) C4'-P energy: -9.908 bonds (distance) P-C4' energy: -10.967 flat angles C4'-P-C4' energy: -7.095 flat angles P-C4'-P energy: -10.292 tors. eta vs tors. theta energy: -8.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 373 Temperature: 1.150000 Total energy: -88.743262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.743262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.743262 (E_RNA) where: Base-Base interactions energy: -30.284 where: short stacking energy: -30.284 Base-Backbone interact. energy: -0.044 local terms energy: -58.415443 where: bonds (distance) C4'-P energy: -15.197 bonds (distance) P-C4' energy: -15.732 flat angles C4'-P-C4' energy: -13.857 flat angles P-C4'-P energy: -10.217 tors. eta vs tors. theta energy: -3.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -95.546640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.546640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.546640 (E_RNA) where: Base-Base interactions energy: -38.403 where: short stacking energy: -32.502 Base-Backbone interact. energy: -0.331 local terms energy: -56.812389 where: bonds (distance) C4'-P energy: -14.537 bonds (distance) P-C4' energy: -14.733 flat angles C4'-P-C4' energy: -14.144 flat angles P-C4'-P energy: -5.603 tors. eta vs tors. theta energy: -7.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -89.310005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.310005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.310005 (E_RNA) where: Base-Base interactions energy: -37.010 where: short stacking energy: -35.645 Base-Backbone interact. energy: -0.166 local terms energy: -52.133507 where: bonds (distance) C4'-P energy: -11.758 bonds (distance) P-C4' energy: -10.505 flat angles C4'-P-C4' energy: -16.770 flat angles P-C4'-P energy: -4.998 tors. eta vs tors. theta energy: -8.102 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: 8 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -85.302869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.302869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.302869 (E_RNA) where: Base-Base interactions energy: -24.384 where: short stacking energy: -24.384 Base-Backbone interact. energy: -0.100 local terms energy: -60.819184 where: bonds (distance) C4'-P energy: -15.801 bonds (distance) P-C4' energy: -17.871 flat angles C4'-P-C4' energy: -12.404 flat angles P-C4'-P energy: -11.006 tors. eta vs tors. theta energy: -3.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -78.636801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.636801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.636801 (E_RNA) where: Base-Base interactions energy: -29.753 where: short stacking energy: -28.963 Base-Backbone interact. energy: -0.131 local terms energy: -48.753398 where: bonds (distance) C4'-P energy: -17.461 bonds (distance) P-C4' energy: -14.074 flat angles C4'-P-C4' energy: -10.610 flat angles P-C4'-P energy: -7.360 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: 374 Temperature: 0.900000 Total energy: -200.300847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.300847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.300847 (E_RNA) where: Base-Base interactions energy: -119.979 where: short stacking energy: -71.018 Base-Backbone interact. energy: -0.373 local terms energy: -79.949541 where: bonds (distance) C4'-P energy: -15.100 bonds (distance) P-C4' energy: -16.300 flat angles C4'-P-C4' energy: -18.164 flat angles P-C4'-P energy: -8.750 tors. eta vs tors. theta energy: -21.636 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: 2, replica: 6 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -197.012249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.012249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.012249 (E_RNA) where: Base-Base interactions energy: -126.591 where: short stacking energy: -71.508 Base-Backbone interact. energy: -0.008 local terms energy: -70.413882 where: bonds (distance) C4'-P energy: -14.290 bonds (distance) P-C4' energy: -15.099 flat angles C4'-P-C4' energy: -14.886 flat angles P-C4'-P energy: -8.904 tors. eta vs tors. theta energy: -17.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -159.750802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.750802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.750802 (E_RNA) where: Base-Base interactions energy: -97.944 where: short stacking energy: -37.074 Base-Backbone interact. energy: -0.215 local terms energy: -61.591624 where: bonds (distance) C4'-P energy: -16.509 bonds (distance) P-C4' energy: -13.578 flat angles C4'-P-C4' energy: -14.395 flat angles P-C4'-P energy: -8.122 tors. eta vs tors. theta energy: -8.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -119.715048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.715048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.715048 (E_RNA) where: Base-Base interactions energy: -53.497 where: short stacking energy: -45.657 Base-Backbone interact. energy: -0.022 local terms energy: -66.195955 where: bonds (distance) C4'-P energy: -13.884 bonds (distance) P-C4' energy: -14.120 flat angles C4'-P-C4' energy: -14.905 flat angles P-C4'-P energy: -11.187 tors. eta vs tors. theta energy: -12.099 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: 5, replica: 3 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -120.314536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.314536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.314536 (E_RNA) where: Base-Base interactions energy: -53.964 where: short stacking energy: -41.798 Base-Backbone interact. energy: 0.064 local terms energy: -66.414421 where: bonds (distance) C4'-P energy: -15.854 bonds (distance) P-C4' energy: -15.789 flat angles C4'-P-C4' energy: -12.946 flat angles P-C4'-P energy: -11.994 tors. eta vs tors. theta energy: -9.831 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: 9 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -98.025856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.025856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.025856 (E_RNA) where: Base-Base interactions energy: -44.544 where: short stacking energy: -27.739 Base-Backbone interact. energy: -0.088 local terms energy: -53.393654 where: bonds (distance) C4'-P energy: -13.333 bonds (distance) P-C4' energy: -15.932 flat angles C4'-P-C4' energy: -12.167 flat angles P-C4'-P energy: -7.948 tors. eta vs tors. theta energy: -4.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -100.523355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.523355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.523355 (E_RNA) where: Base-Base interactions energy: -51.476 where: short stacking energy: -36.684 Base-Backbone interact. energy: 0.653 local terms energy: -49.700100 where: bonds (distance) C4'-P energy: -12.236 bonds (distance) P-C4' energy: -11.339 flat angles C4'-P-C4' energy: -13.220 flat angles P-C4'-P energy: -5.675 tors. eta vs tors. theta energy: -7.230 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: 5 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -86.295832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.295832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.295832 (E_RNA) where: Base-Base interactions energy: -44.643 where: short stacking energy: -29.257 Base-Backbone interact. energy: -0.073 local terms energy: -41.579881 where: bonds (distance) C4'-P energy: -12.583 bonds (distance) P-C4' energy: -8.098 flat angles C4'-P-C4' energy: -14.280 flat angles P-C4'-P energy: -5.794 tors. eta vs tors. theta energy: -0.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -79.294558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.294558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.294558 (E_RNA) where: Base-Base interactions energy: -37.696 where: short stacking energy: -27.405 Base-Backbone interact. energy: -0.139 local terms energy: -41.459521 where: bonds (distance) C4'-P energy: -14.240 bonds (distance) P-C4' energy: -8.802 flat angles C4'-P-C4' energy: -9.687 flat angles P-C4'-P energy: -6.839 tors. eta vs tors. theta energy: -1.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -76.419637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.419637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.419637 (E_RNA) where: Base-Base interactions energy: -27.517 where: short stacking energy: -17.387 Base-Backbone interact. energy: 0.061 local terms energy: -48.963110 where: bonds (distance) C4'-P energy: -14.782 bonds (distance) P-C4' energy: -16.439 flat angles C4'-P-C4' energy: -7.795 flat angles P-C4'-P energy: -8.607 tors. eta vs tors. theta energy: -1.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -199.387712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.387712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.387712 (E_RNA) where: Base-Base interactions energy: -122.763 where: short stacking energy: -72.244 Base-Backbone interact. energy: -0.012 local terms energy: -76.612681 where: bonds (distance) C4'-P energy: -14.749 bonds (distance) P-C4' energy: -16.308 flat angles C4'-P-C4' energy: -14.253 flat angles P-C4'-P energy: -12.412 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: 2, replica: 6 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -195.617678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.617678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.617678 (E_RNA) where: Base-Base interactions energy: -119.459 where: short stacking energy: -74.407 Base-Backbone interact. energy: -0.086 local terms energy: -76.072506 where: bonds (distance) C4'-P energy: -14.744 bonds (distance) P-C4' energy: -17.206 flat angles C4'-P-C4' energy: -13.764 flat angles P-C4'-P energy: -11.501 tors. eta vs tors. theta energy: -18.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -165.647172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.647172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.647172 (E_RNA) where: Base-Base interactions energy: -101.422 where: short stacking energy: -55.912 Base-Backbone interact. energy: -1.534 local terms energy: -62.690622 where: bonds (distance) C4'-P energy: -13.563 bonds (distance) P-C4' energy: -16.121 flat angles C4'-P-C4' energy: -12.927 flat angles P-C4'-P energy: -11.716 tors. eta vs tors. theta energy: -8.364 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: 10 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -117.735288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.735288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.735288 (E_RNA) where: Base-Base interactions energy: -53.197 where: short stacking energy: -53.197 Base-Backbone interact. energy: -0.085 local terms energy: -64.453627 where: bonds (distance) C4'-P energy: -13.030 bonds (distance) P-C4' energy: -13.489 flat angles C4'-P-C4' energy: -16.982 flat angles P-C4'-P energy: -9.673 tors. eta vs tors. theta energy: -11.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -101.667556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.667556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.667556 (E_RNA) where: Base-Base interactions energy: -41.357 where: short stacking energy: -28.593 Base-Backbone interact. energy: -0.173 local terms energy: -60.137357 where: bonds (distance) C4'-P energy: -18.209 bonds (distance) P-C4' energy: -13.759 flat angles C4'-P-C4' energy: -7.777 flat angles P-C4'-P energy: -11.061 tors. eta vs tors. theta energy: -9.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -91.570878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.570878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.570878 (E_RNA) where: Base-Base interactions energy: -34.454 where: short stacking energy: -31.234 Base-Backbone interact. energy: 0.586 local terms energy: -57.702861 where: bonds (distance) C4'-P energy: -15.518 bonds (distance) P-C4' energy: -15.097 flat angles C4'-P-C4' energy: -13.766 flat angles P-C4'-P energy: -9.995 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: 7, replica: 9 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -88.040810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.040810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.040810 (E_RNA) where: Base-Base interactions energy: -36.506 where: short stacking energy: -30.288 Base-Backbone interact. energy: -0.431 local terms energy: -51.103445 where: bonds (distance) C4'-P energy: -12.732 bonds (distance) P-C4' energy: -12.522 flat angles C4'-P-C4' energy: -11.773 flat angles P-C4'-P energy: -8.225 tors. eta vs tors. theta energy: -5.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -82.023652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.023652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.023652 (E_RNA) where: Base-Base interactions energy: -36.517 where: short stacking energy: -17.125 Base-Backbone interact. energy: -0.485 local terms energy: -45.022185 where: bonds (distance) C4'-P energy: -13.333 bonds (distance) P-C4' energy: -15.543 flat angles C4'-P-C4' energy: -10.517 flat angles P-C4'-P energy: -7.577 tors. eta vs tors. theta energy: 1.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -87.056110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.056110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.056110 (E_RNA) where: Base-Base interactions energy: -33.115 where: short stacking energy: -31.280 Base-Backbone interact. energy: -0.049 local terms energy: -53.892001 where: bonds (distance) C4'-P energy: -12.985 bonds (distance) P-C4' energy: -10.802 flat angles C4'-P-C4' energy: -10.630 flat angles P-C4'-P energy: -7.455 tors. eta vs tors. theta energy: -12.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -69.829046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -69.829046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -69.829046 (E_RNA) where: Base-Base interactions energy: -21.345 where: short stacking energy: -19.778 Base-Backbone interact. energy: -0.094 local terms energy: -48.389444 where: bonds (distance) C4'-P energy: -12.352 bonds (distance) P-C4' energy: -17.440 flat angles C4'-P-C4' energy: -11.074 flat angles P-C4'-P energy: -5.228 tors. eta vs tors. theta energy: -2.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -204.418396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.418396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.418396 (E_RNA) where: Base-Base interactions energy: -120.624 where: short stacking energy: -73.061 Base-Backbone interact. energy: -0.009 local terms energy: -83.784541 where: bonds (distance) C4'-P energy: -16.707 bonds (distance) P-C4' energy: -17.267 flat angles C4'-P-C4' energy: -16.008 flat angles P-C4'-P energy: -11.889 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: 2 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -189.815413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.815413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.815413 (E_RNA) where: Base-Base interactions energy: -108.955 where: short stacking energy: -59.882 Base-Backbone interact. energy: -0.010 local terms energy: -80.850461 where: bonds (distance) C4'-P energy: -16.488 bonds (distance) P-C4' energy: -15.759 flat angles C4'-P-C4' energy: -15.080 flat angles P-C4'-P energy: -12.973 tors. eta vs tors. theta energy: -20.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -156.786489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.786489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.786489 (E_RNA) where: Base-Base interactions energy: -95.525 where: short stacking energy: -46.785 Base-Backbone interact. energy: -0.676 local terms energy: -60.585319 where: bonds (distance) C4'-P energy: -13.801 bonds (distance) P-C4' energy: -12.662 flat angles C4'-P-C4' energy: -13.749 flat angles P-C4'-P energy: -13.311 tors. eta vs tors. theta energy: -7.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -107.704702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.704702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.704702 (E_RNA) where: Base-Base interactions energy: -42.992 where: short stacking energy: -40.632 Base-Backbone interact. energy: 0.189 local terms energy: -64.901071 where: bonds (distance) C4'-P energy: -13.833 bonds (distance) P-C4' energy: -16.166 flat angles C4'-P-C4' energy: -14.252 flat angles P-C4'-P energy: -12.057 tors. eta vs tors. theta energy: -8.592 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: 4 ===================================== Write number: 376 Temperature: 1.100000 Total energy: -104.268404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.268404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.268404 (E_RNA) where: Base-Base interactions energy: -48.010 where: short stacking energy: -48.010 Base-Backbone interact. energy: -0.006 local terms energy: -56.252541 where: bonds (distance) C4'-P energy: -12.848 bonds (distance) P-C4' energy: -12.621 flat angles C4'-P-C4' energy: -16.657 flat angles P-C4'-P energy: -3.820 tors. eta vs tors. theta energy: -10.306 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: 6, replica: 3 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -93.275595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.275595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.275595 (E_RNA) where: Base-Base interactions energy: -36.824 where: short stacking energy: -35.423 Base-Backbone interact. energy: -0.141 local terms energy: -56.310537 where: bonds (distance) C4'-P energy: -14.621 bonds (distance) P-C4' energy: -15.989 flat angles C4'-P-C4' energy: -12.402 flat angles P-C4'-P energy: -8.103 tors. eta vs tors. theta energy: -5.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -94.010782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.010782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.010782 (E_RNA) where: Base-Base interactions energy: -42.053 where: short stacking energy: -36.920 Base-Backbone interact. energy: 0.566 local terms energy: -52.523563 where: bonds (distance) C4'-P energy: -10.712 bonds (distance) P-C4' energy: -11.544 flat angles C4'-P-C4' energy: -12.446 flat angles P-C4'-P energy: -9.889 tors. eta vs tors. theta energy: -7.932 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: 9 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -88.431631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.431631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.431631 (E_RNA) where: Base-Base interactions energy: -38.463 where: short stacking energy: -33.448 Base-Backbone interact. energy: -0.106 local terms energy: -49.863485 where: bonds (distance) C4'-P energy: -14.919 bonds (distance) P-C4' energy: -12.197 flat angles C4'-P-C4' energy: -11.473 flat angles P-C4'-P energy: -8.618 tors. eta vs tors. theta energy: -2.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -76.700701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.700701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.700701 (E_RNA) where: Base-Base interactions energy: -23.517 where: short stacking energy: -23.517 Base-Backbone interact. energy: -0.296 local terms energy: -52.887813 where: bonds (distance) C4'-P energy: -16.323 bonds (distance) P-C4' energy: -11.250 flat angles C4'-P-C4' energy: -11.824 flat angles P-C4'-P energy: -5.442 tors. eta vs tors. theta energy: -8.049 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: 5 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -82.842761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.842761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.842761 (E_RNA) where: Base-Base interactions energy: -39.918 where: short stacking energy: -30.611 Base-Backbone interact. energy: -0.055 local terms energy: -42.869319 where: bonds (distance) C4'-P energy: -11.354 bonds (distance) P-C4' energy: -13.445 flat angles C4'-P-C4' energy: -10.140 flat angles P-C4'-P energy: -4.715 tors. eta vs tors. theta energy: -3.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -203.497563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.497563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.497563 (E_RNA) where: Base-Base interactions energy: -123.947 where: short stacking energy: -75.093 Base-Backbone interact. energy: -0.000 local terms energy: -79.550683 where: bonds (distance) C4'-P energy: -12.709 bonds (distance) P-C4' energy: -16.216 flat angles C4'-P-C4' energy: -18.002 flat angles P-C4'-P energy: -10.897 tors. eta vs tors. theta energy: -21.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -190.508765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.508765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.508765 (E_RNA) where: Base-Base interactions energy: -115.661 where: short stacking energy: -67.479 Base-Backbone interact. energy: -0.016 local terms energy: -74.831705 where: bonds (distance) C4'-P energy: -14.946 bonds (distance) P-C4' energy: -13.095 flat angles C4'-P-C4' energy: -18.008 flat angles P-C4'-P energy: -10.861 tors. eta vs tors. theta energy: -17.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -145.433531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.433531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.433531 (E_RNA) where: Base-Base interactions energy: -88.131 where: short stacking energy: -47.201 Base-Backbone interact. energy: -0.253 local terms energy: -57.049585 where: bonds (distance) C4'-P energy: -12.819 bonds (distance) P-C4' energy: -13.048 flat angles C4'-P-C4' energy: -13.848 flat angles P-C4'-P energy: -10.332 tors. eta vs tors. theta energy: -7.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -130.419660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.419660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.419660 (E_RNA) where: Base-Base interactions energy: -73.571 where: short stacking energy: -46.180 Base-Backbone interact. energy: -1.058 local terms energy: -55.790694 where: bonds (distance) C4'-P energy: -12.992 bonds (distance) P-C4' energy: -7.815 flat angles C4'-P-C4' energy: -15.018 flat angles P-C4'-P energy: -9.701 tors. eta vs tors. theta energy: -10.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -108.945829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.945829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.945829 (E_RNA) where: Base-Base interactions energy: -48.988 where: short stacking energy: -48.606 Base-Backbone interact. energy: -0.031 local terms energy: -59.927316 where: bonds (distance) C4'-P energy: -12.820 bonds (distance) P-C4' energy: -17.470 flat angles C4'-P-C4' energy: -12.582 flat angles P-C4'-P energy: -8.004 tors. eta vs tors. theta energy: -9.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -96.149949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.149949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.149949 (E_RNA) where: Base-Base interactions energy: -38.297 where: short stacking energy: -38.297 Base-Backbone interact. energy: -0.411 local terms energy: -57.442636 where: bonds (distance) C4'-P energy: -13.395 bonds (distance) P-C4' energy: -13.770 flat angles C4'-P-C4' energy: -16.583 flat angles P-C4'-P energy: -10.737 tors. eta vs tors. theta energy: -2.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -103.893865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.893865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.893865 (E_RNA) where: Base-Base interactions energy: -44.916 where: short stacking energy: -43.015 Base-Backbone interact. energy: 0.118 local terms energy: -59.095559 where: bonds (distance) C4'-P energy: -12.240 bonds (distance) P-C4' energy: -11.733 flat angles C4'-P-C4' energy: -12.675 flat angles P-C4'-P energy: -11.148 tors. eta vs tors. theta energy: -11.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -90.834627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.834627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.834627 (E_RNA) where: Base-Base interactions energy: -40.149 where: short stacking energy: -28.548 Base-Backbone interact. energy: -0.202 local terms energy: -50.484068 where: bonds (distance) C4'-P energy: -12.384 bonds (distance) P-C4' energy: -10.574 flat angles C4'-P-C4' energy: -10.915 flat angles P-C4'-P energy: -11.942 tors. eta vs tors. theta energy: -4.669 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: 9 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -86.847376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.847376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.847376 (E_RNA) where: Base-Base interactions energy: -32.043 where: short stacking energy: -21.913 Base-Backbone interact. energy: -0.073 local terms energy: -54.731319 where: bonds (distance) C4'-P energy: -15.974 bonds (distance) P-C4' energy: -16.587 flat angles C4'-P-C4' energy: -16.130 flat angles P-C4'-P energy: -5.332 tors. eta vs tors. theta energy: -0.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -71.591307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.591307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.591307 (E_RNA) where: Base-Base interactions energy: -25.578 where: short stacking energy: -22.368 Base-Backbone interact. energy: 2.224 local terms energy: -48.236963 where: bonds (distance) C4'-P energy: -14.814 bonds (distance) P-C4' energy: -16.657 flat angles C4'-P-C4' energy: -11.969 flat angles P-C4'-P energy: -7.157 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: 6 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -188.264327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.264327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.264327 (E_RNA) where: Base-Base interactions energy: -114.560 where: short stacking energy: -67.988 Base-Backbone interact. energy: 2.792 local terms energy: -76.495679 where: bonds (distance) C4'-P energy: -13.982 bonds (distance) P-C4' energy: -15.648 flat angles C4'-P-C4' energy: -15.657 flat angles P-C4'-P energy: -12.099 tors. eta vs tors. theta energy: -19.109 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: 2, replica: 2 ===================================== Write number: 378 Temperature: 0.950000 Total energy: -197.066442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.066442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.066442 (E_RNA) where: Base-Base interactions energy: -115.281 where: short stacking energy: -68.194 Base-Backbone interact. energy: -0.016 local terms energy: -81.769982 where: bonds (distance) C4'-P energy: -16.831 bonds (distance) P-C4' energy: -16.587 flat angles C4'-P-C4' energy: -15.432 flat angles P-C4'-P energy: -12.226 tors. eta vs tors. theta energy: -20.695 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: 4 ===================================== Write number: 378 Temperature: 1.000000 Total energy: -154.122053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.122053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.122053 (E_RNA) where: Base-Base interactions energy: -84.855 where: short stacking energy: -58.045 Base-Backbone interact. energy: -0.004 local terms energy: -69.263414 where: bonds (distance) C4'-P energy: -13.307 bonds (distance) P-C4' energy: -15.306 flat angles C4'-P-C4' energy: -13.008 flat angles P-C4'-P energy: -9.913 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: 4, replica: 1 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -116.014627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.014627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.014627 (E_RNA) where: Base-Base interactions energy: -51.584 where: short stacking energy: -51.584 Base-Backbone interact. energy: -0.096 local terms energy: -64.334054 where: bonds (distance) C4'-P energy: -12.695 bonds (distance) P-C4' energy: -14.863 flat angles C4'-P-C4' energy: -16.515 flat angles P-C4'-P energy: -6.892 tors. eta vs tors. theta energy: -13.368 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: 7 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -93.111484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.111484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.111484 (E_RNA) where: Base-Base interactions energy: -41.883 where: short stacking energy: -19.594 Base-Backbone interact. energy: -0.241 local terms energy: -50.986875 where: bonds (distance) C4'-P energy: -16.170 bonds (distance) P-C4' energy: -16.801 flat angles C4'-P-C4' energy: -10.880 flat angles P-C4'-P energy: -9.059 tors. eta vs tors. theta energy: 1.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 378 Temperature: 1.150000 Total energy: -89.952040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.952040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.952040 (E_RNA) where: Base-Base interactions energy: -35.523 where: short stacking energy: -32.837 Base-Backbone interact. energy: -0.132 local terms energy: -54.296678 where: bonds (distance) C4'-P energy: -15.179 bonds (distance) P-C4' energy: -10.234 flat angles C4'-P-C4' energy: -13.054 flat angles P-C4'-P energy: -9.503 tors. eta vs tors. theta energy: -6.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -99.665264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.665264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.665264 (E_RNA) where: Base-Base interactions energy: -44.750 where: short stacking energy: -39.968 Base-Backbone interact. energy: 0.150 local terms energy: -55.065777 where: bonds (distance) C4'-P energy: -13.395 bonds (distance) P-C4' energy: -14.781 flat angles C4'-P-C4' energy: -11.340 flat angles P-C4'-P energy: -7.246 tors. eta vs tors. theta energy: -8.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -84.654376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.654376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.654376 (E_RNA) where: Base-Base interactions energy: -22.337 where: short stacking energy: -20.711 Base-Backbone interact. energy: -0.122 local terms energy: -62.195009 where: bonds (distance) C4'-P energy: -15.328 bonds (distance) P-C4' energy: -14.765 flat angles C4'-P-C4' energy: -16.301 flat angles P-C4'-P energy: -12.985 tors. eta vs tors. theta energy: -2.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -87.600452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.600452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.600452 (E_RNA) where: Base-Base interactions energy: -30.074 where: short stacking energy: -30.074 Base-Backbone interact. energy: -0.221 local terms energy: -57.305984 where: bonds (distance) C4'-P energy: -13.767 bonds (distance) P-C4' energy: -15.516 flat angles C4'-P-C4' energy: -14.138 flat angles P-C4'-P energy: -10.650 tors. eta vs tors. theta energy: -3.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -83.520707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.520707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.520707 (E_RNA) where: Base-Base interactions energy: -28.819 where: short stacking energy: -28.819 Base-Backbone interact. energy: -0.075 local terms energy: -54.626565 where: bonds (distance) C4'-P energy: -8.650 bonds (distance) P-C4' energy: -15.414 flat angles C4'-P-C4' energy: -15.463 flat angles P-C4'-P energy: -7.665 tors. eta vs tors. theta energy: -7.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -186.728445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.728445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.728445 (E_RNA) where: Base-Base interactions energy: -104.533 where: short stacking energy: -66.325 Base-Backbone interact. energy: -0.008 local terms energy: -82.187051 where: bonds (distance) C4'-P energy: -16.176 bonds (distance) P-C4' energy: -17.070 flat angles C4'-P-C4' energy: -17.446 flat angles P-C4'-P energy: -12.936 tors. eta vs tors. theta energy: -18.558 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: 2 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -200.992516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.992516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.992516 (E_RNA) where: Base-Base interactions energy: -122.587 where: short stacking energy: -70.720 Base-Backbone interact. energy: -0.972 local terms energy: -77.432978 where: bonds (distance) C4'-P energy: -15.726 bonds (distance) P-C4' energy: -14.734 flat angles C4'-P-C4' energy: -13.389 flat angles P-C4'-P energy: -10.759 tors. eta vs tors. theta energy: -22.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 379 Temperature: 1.000000 Total energy: -153.344803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.344803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.344803 (E_RNA) where: Base-Base interactions energy: -83.815 where: short stacking energy: -52.418 Base-Backbone interact. energy: -0.115 local terms energy: -69.414715 where: bonds (distance) C4'-P energy: -14.364 bonds (distance) P-C4' energy: -15.617 flat angles C4'-P-C4' energy: -14.185 flat angles P-C4'-P energy: -11.474 tors. eta vs tors. theta energy: -13.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -126.736943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.736943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.736943 (E_RNA) where: Base-Base interactions energy: -74.623 where: short stacking energy: -45.022 Base-Backbone interact. energy: -0.063 local terms energy: -52.051010 where: bonds (distance) C4'-P energy: -13.965 bonds (distance) P-C4' energy: -14.114 flat angles C4'-P-C4' energy: -10.550 flat angles P-C4'-P energy: -4.453 tors. eta vs tors. theta energy: -8.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -108.739015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.739015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.739015 (E_RNA) where: Base-Base interactions energy: -48.495 where: short stacking energy: -32.495 Base-Backbone interact. energy: -0.225 local terms energy: -60.018954 where: bonds (distance) C4'-P energy: -13.568 bonds (distance) P-C4' energy: -14.357 flat angles C4'-P-C4' energy: -14.013 flat angles P-C4'-P energy: -12.652 tors. eta vs tors. theta energy: -5.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -91.264046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.264046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.264046 (E_RNA) where: Base-Base interactions energy: -31.254 where: short stacking energy: -31.083 Base-Backbone interact. energy: -0.145 local terms energy: -59.865572 where: bonds (distance) C4'-P energy: -18.126 bonds (distance) P-C4' energy: -10.231 flat angles C4'-P-C4' energy: -15.812 flat angles P-C4'-P energy: -8.828 tors. eta vs tors. theta energy: -6.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -108.343420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.343420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.343420 (E_RNA) where: Base-Base interactions energy: -60.592 where: short stacking energy: -34.620 Base-Backbone interact. energy: -0.385 local terms energy: -47.366793 where: bonds (distance) C4'-P energy: -10.878 bonds (distance) P-C4' energy: -13.890 flat angles C4'-P-C4' energy: -10.235 flat angles P-C4'-P energy: -5.057 tors. eta vs tors. theta energy: -7.307 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: 5 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -93.943667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.943667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.943667 (E_RNA) where: Base-Base interactions energy: -39.115 where: short stacking energy: -29.759 Base-Backbone interact. energy: -0.093 local terms energy: -54.736031 where: bonds (distance) C4'-P energy: -17.236 bonds (distance) P-C4' energy: -15.818 flat angles C4'-P-C4' energy: -11.943 flat angles P-C4'-P energy: -11.154 tors. eta vs tors. theta energy: 1.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -81.234663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.234663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.234663 (E_RNA) where: Base-Base interactions energy: -33.857 where: short stacking energy: -24.008 Base-Backbone interact. energy: 2.213 local terms energy: -49.589899 where: bonds (distance) C4'-P energy: -11.843 bonds (distance) P-C4' energy: -18.153 flat angles C4'-P-C4' energy: -9.143 flat angles P-C4'-P energy: -10.483 tors. eta vs tors. theta energy: 0.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -86.217374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.217374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.217374 (E_RNA) where: Base-Base interactions energy: -37.555 where: short stacking energy: -34.576 Base-Backbone interact. energy: -0.033 local terms energy: -48.629305 where: bonds (distance) C4'-P energy: -10.687 bonds (distance) P-C4' energy: -16.361 flat angles C4'-P-C4' energy: -13.025 flat angles P-C4'-P energy: -6.876 tors. eta vs tors. theta energy: -1.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -201.546053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.546053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.546053 (E_RNA) where: Base-Base interactions energy: -119.234 where: short stacking energy: -77.878 Base-Backbone interact. energy: -0.015 local terms energy: -82.297363 where: bonds (distance) C4'-P energy: -12.771 bonds (distance) P-C4' energy: -16.091 flat angles C4'-P-C4' energy: -19.327 flat angles P-C4'-P energy: -12.122 tors. eta vs tors. theta energy: -21.987 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: 6 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -189.600790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.600790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.600790 (E_RNA) where: Base-Base interactions energy: -110.207 where: short stacking energy: -65.345 Base-Backbone interact. energy: -0.007 local terms energy: -79.385855 where: bonds (distance) C4'-P energy: -17.054 bonds (distance) P-C4' energy: -15.072 flat angles C4'-P-C4' energy: -15.675 flat angles P-C4'-P energy: -12.993 tors. eta vs tors. theta energy: -18.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -147.967165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.967165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.967165 (E_RNA) where: Base-Base interactions energy: -78.216 where: short stacking energy: -57.477 Base-Backbone interact. energy: -0.010 local terms energy: -69.741389 where: bonds (distance) C4'-P energy: -14.893 bonds (distance) P-C4' energy: -15.967 flat angles C4'-P-C4' energy: -17.731 flat angles P-C4'-P energy: -5.571 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: 4, replica: 7 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -130.135022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.135022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.135022 (E_RNA) where: Base-Base interactions energy: -75.405 where: short stacking energy: -40.875 Base-Backbone interact. energy: -0.042 local terms energy: -54.687421 where: bonds (distance) C4'-P energy: -12.223 bonds (distance) P-C4' energy: -13.926 flat angles C4'-P-C4' energy: -12.695 flat angles P-C4'-P energy: -11.842 tors. eta vs tors. theta energy: -4.001 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: 1 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -102.265990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.265990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.265990 (E_RNA) where: Base-Base interactions energy: -43.243 where: short stacking energy: -38.560 Base-Backbone interact. energy: 0.156 local terms energy: -59.179480 where: bonds (distance) C4'-P energy: -14.698 bonds (distance) P-C4' energy: -17.939 flat angles C4'-P-C4' energy: -13.211 flat angles P-C4'-P energy: -7.725 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: 6, replica: 8 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -95.397181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.397181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.397181 (E_RNA) where: Base-Base interactions energy: -46.001 where: short stacking energy: -32.043 Base-Backbone interact. energy: -0.163 local terms energy: -49.233162 where: bonds (distance) C4'-P energy: -14.122 bonds (distance) P-C4' energy: -12.600 flat angles C4'-P-C4' energy: -8.144 flat angles P-C4'-P energy: -8.367 tors. eta vs tors. theta energy: -6.000 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: 7, replica: 10 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -91.114162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.114162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.114162 (E_RNA) where: Base-Base interactions energy: -43.075 where: short stacking energy: -31.428 Base-Backbone interact. energy: -1.010 local terms energy: -47.029259 where: bonds (distance) C4'-P energy: -8.135 bonds (distance) P-C4' energy: -13.368 flat angles C4'-P-C4' energy: -15.298 flat angles P-C4'-P energy: -8.154 tors. eta vs tors. theta energy: -2.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -87.728921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.728921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.728921 (E_RNA) where: Base-Base interactions energy: -32.156 where: short stacking energy: -32.156 Base-Backbone interact. energy: -0.215 local terms energy: -55.357974 where: bonds (distance) C4'-P energy: -12.028 bonds (distance) P-C4' energy: -12.202 flat angles C4'-P-C4' energy: -12.388 flat angles P-C4'-P energy: -9.930 tors. eta vs tors. theta energy: -8.810 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: 9 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -77.962413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.962413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.962413 (E_RNA) where: Base-Base interactions energy: -29.163 where: short stacking energy: -29.163 Base-Backbone interact. energy: -0.107 local terms energy: -48.692844 where: bonds (distance) C4'-P energy: -13.404 bonds (distance) P-C4' energy: -17.295 flat angles C4'-P-C4' energy: -11.366 flat angles P-C4'-P energy: -5.842 tors. eta vs tors. theta energy: -0.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -80.104103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.104103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.104103 (E_RNA) where: Base-Base interactions energy: -32.989 where: short stacking energy: -19.423 Base-Backbone interact. energy: -0.113 local terms energy: -47.001995 where: bonds (distance) C4'-P energy: -16.048 bonds (distance) P-C4' energy: -13.601 flat angles C4'-P-C4' energy: -9.556 flat angles P-C4'-P energy: -7.337 tors. eta vs tors. theta energy: -0.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -190.565020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.565020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.565020 (E_RNA) where: Base-Base interactions energy: -115.104 where: short stacking energy: -67.000 Base-Backbone interact. energy: -0.513 local terms energy: -74.948175 where: bonds (distance) C4'-P energy: -12.783 bonds (distance) P-C4' energy: -18.629 flat angles C4'-P-C4' energy: -15.528 flat angles P-C4'-P energy: -11.539 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: 2, replica: 6 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -190.303634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.303634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.303634 (E_RNA) where: Base-Base interactions energy: -111.706 where: short stacking energy: -62.767 Base-Backbone interact. energy: -0.129 local terms energy: -78.468226 where: bonds (distance) C4'-P energy: -14.587 bonds (distance) P-C4' energy: -17.431 flat angles C4'-P-C4' energy: -16.982 flat angles P-C4'-P energy: -11.687 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: 3, replica: 4 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -149.097704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.097704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.097704 (E_RNA) where: Base-Base interactions energy: -77.585 where: short stacking energy: -46.898 Base-Backbone interact. energy: -0.123 local terms energy: -71.390302 where: bonds (distance) C4'-P energy: -17.194 bonds (distance) P-C4' energy: -15.215 flat angles C4'-P-C4' energy: -15.133 flat angles P-C4'-P energy: -12.935 tors. eta vs tors. theta energy: -10.913 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: 1 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -112.278561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.278561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.278561 (E_RNA) where: Base-Base interactions energy: -49.796 where: short stacking energy: -49.796 Base-Backbone interact. energy: -0.000 local terms energy: -62.481940 where: bonds (distance) C4'-P energy: -15.294 bonds (distance) P-C4' energy: -15.128 flat angles C4'-P-C4' energy: -10.178 flat angles P-C4'-P energy: -9.194 tors. eta vs tors. theta energy: -12.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -113.365416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.365416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.365416 (E_RNA) where: Base-Base interactions energy: -52.862 where: short stacking energy: -37.824 Base-Backbone interact. energy: 0.705 local terms energy: -61.208929 where: bonds (distance) C4'-P energy: -16.140 bonds (distance) P-C4' energy: -13.698 flat angles C4'-P-C4' energy: -9.977 flat angles P-C4'-P energy: -11.785 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: 6, replica: 10 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -94.394140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.394140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.394140 (E_RNA) where: Base-Base interactions energy: -38.089 where: short stacking energy: -36.477 Base-Backbone interact. energy: -0.147 local terms energy: -56.158461 where: bonds (distance) C4'-P energy: -7.086 bonds (distance) P-C4' energy: -17.226 flat angles C4'-P-C4' energy: -13.054 flat angles P-C4'-P energy: -12.442 tors. eta vs tors. theta energy: -6.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -97.331546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.331546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.331546 (E_RNA) where: Base-Base interactions energy: -41.999 where: short stacking energy: -34.388 Base-Backbone interact. energy: -0.212 local terms energy: -55.120431 where: bonds (distance) C4'-P energy: -14.566 bonds (distance) P-C4' energy: -14.814 flat angles C4'-P-C4' energy: -11.095 flat angles P-C4'-P energy: -10.480 tors. eta vs tors. theta energy: -4.165 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: 9 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -76.523683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.523683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.523683 (E_RNA) where: Base-Base interactions energy: -28.720 where: short stacking energy: -11.088 Base-Backbone interact. energy: 1.210 local terms energy: -49.013315 where: bonds (distance) C4'-P energy: -15.251 bonds (distance) P-C4' energy: -14.899 flat angles C4'-P-C4' energy: -9.778 flat angles P-C4'-P energy: -9.703 tors. eta vs tors. theta energy: 0.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -86.330275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.330275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.330275 (E_RNA) where: Base-Base interactions energy: -27.758 where: short stacking energy: -27.758 Base-Backbone interact. energy: -0.033 local terms energy: -58.539151 where: bonds (distance) C4'-P energy: -13.270 bonds (distance) P-C4' energy: -12.540 flat angles C4'-P-C4' energy: -14.219 flat angles P-C4'-P energy: -11.635 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: 10, replica: 3 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -79.414956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.414956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.414956 (E_RNA) where: Base-Base interactions energy: -26.731 where: short stacking energy: -22.781 Base-Backbone interact. energy: -0.699 local terms energy: -51.983969 where: bonds (distance) C4'-P energy: -13.636 bonds (distance) P-C4' energy: -13.286 flat angles C4'-P-C4' energy: -13.607 flat angles P-C4'-P energy: -7.811 tors. eta vs tors. theta energy: -3.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -202.440386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.440386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.440386 (E_RNA) where: Base-Base interactions energy: -120.909 where: short stacking energy: -69.640 Base-Backbone interact. energy: -0.735 local terms energy: -80.796750 where: bonds (distance) C4'-P energy: -16.806 bonds (distance) P-C4' energy: -17.037 flat angles C4'-P-C4' energy: -14.241 flat angles P-C4'-P energy: -10.929 tors. eta vs tors. theta energy: -21.783 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: 2, replica: 2 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -179.387164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.387164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.387164 (E_RNA) where: Base-Base interactions energy: -106.434 where: short stacking energy: -61.262 Base-Backbone interact. energy: -0.087 local terms energy: -72.865665 where: bonds (distance) C4'-P energy: -16.093 bonds (distance) P-C4' energy: -15.895 flat angles C4'-P-C4' energy: -10.820 flat angles P-C4'-P energy: -13.087 tors. eta vs tors. theta energy: -16.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -158.427994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.427994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.427994 (E_RNA) where: Base-Base interactions energy: -83.834 where: short stacking energy: -55.018 Base-Backbone interact. energy: -0.360 local terms energy: -74.234118 where: bonds (distance) C4'-P energy: -15.030 bonds (distance) P-C4' energy: -16.660 flat angles C4'-P-C4' energy: -16.206 flat angles P-C4'-P energy: -10.172 tors. eta vs tors. theta energy: -16.166 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: 1 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -120.882198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.882198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.882198 (E_RNA) where: Base-Base interactions energy: -56.702 where: short stacking energy: -38.197 Base-Backbone interact. energy: 1.241 local terms energy: -65.421371 where: bonds (distance) C4'-P energy: -14.073 bonds (distance) P-C4' energy: -16.864 flat angles C4'-P-C4' energy: -16.284 flat angles P-C4'-P energy: -11.351 tors. eta vs tors. theta energy: -6.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -102.676676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.676676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.676676 (E_RNA) where: Base-Base interactions energy: -50.530 where: short stacking energy: -27.694 Base-Backbone interact. energy: -0.302 local terms energy: -51.845063 where: bonds (distance) C4'-P energy: -15.141 bonds (distance) P-C4' energy: -13.355 flat angles C4'-P-C4' energy: -11.915 flat angles P-C4'-P energy: -6.744 tors. eta vs tors. theta energy: -4.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -90.706719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.706719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.706719 (E_RNA) where: Base-Base interactions energy: -35.168 where: short stacking energy: -35.031 Base-Backbone interact. energy: -0.136 local terms energy: -55.402768 where: bonds (distance) C4'-P energy: -17.022 bonds (distance) P-C4' energy: -15.145 flat angles C4'-P-C4' energy: -12.631 flat angles P-C4'-P energy: -8.276 tors. eta vs tors. theta energy: -2.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -90.232877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.232877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.232877 (E_RNA) where: Base-Base interactions energy: -41.117 where: short stacking energy: -29.746 Base-Backbone interact. energy: -0.347 local terms energy: -48.768903 where: bonds (distance) C4'-P energy: -12.000 bonds (distance) P-C4' energy: -16.442 flat angles C4'-P-C4' energy: -10.603 flat angles P-C4'-P energy: -8.469 tors. eta vs tors. theta energy: -1.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -102.867086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.867086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.867086 (E_RNA) where: Base-Base interactions energy: -51.643 where: short stacking energy: -37.151 Base-Backbone interact. energy: -0.203 local terms energy: -51.020406 where: bonds (distance) C4'-P energy: -9.277 bonds (distance) P-C4' energy: -14.785 flat angles C4'-P-C4' energy: -9.572 flat angles P-C4'-P energy: -10.687 tors. eta vs tors. theta energy: -6.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -82.724739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.724739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.724739 (E_RNA) where: Base-Base interactions energy: -30.106 where: short stacking energy: -30.106 Base-Backbone interact. energy: -0.061 local terms energy: -52.557737 where: bonds (distance) C4'-P energy: -16.801 bonds (distance) P-C4' energy: -12.692 flat angles C4'-P-C4' energy: -10.726 flat angles P-C4'-P energy: -8.544 tors. eta vs tors. theta energy: -3.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -79.033542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.033542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.033542 (E_RNA) where: Base-Base interactions energy: -30.049 where: short stacking energy: -27.629 Base-Backbone interact. energy: -0.123 local terms energy: -48.860637 where: bonds (distance) C4'-P energy: -10.535 bonds (distance) P-C4' energy: -14.338 flat angles C4'-P-C4' energy: -12.334 flat angles P-C4'-P energy: -5.378 tors. eta vs tors. theta energy: -6.276 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: 1, replica: 6 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -201.449725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.449725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.449725 (E_RNA) where: Base-Base interactions energy: -123.105 where: short stacking energy: -75.420 Base-Backbone interact. energy: -0.029 local terms energy: -78.315245 where: bonds (distance) C4'-P energy: -15.653 bonds (distance) P-C4' energy: -14.090 flat angles C4'-P-C4' energy: -12.869 flat angles P-C4'-P energy: -13.677 tors. eta vs tors. theta energy: -22.027 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: 2 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -174.390495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.390495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.390495 (E_RNA) where: Base-Base interactions energy: -105.237 where: short stacking energy: -60.005 Base-Backbone interact. energy: -0.050 local terms energy: -69.104262 where: bonds (distance) C4'-P energy: -14.836 bonds (distance) P-C4' energy: -15.706 flat angles C4'-P-C4' energy: -11.637 flat angles P-C4'-P energy: -12.603 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: 3, replica: 4 ===================================== Write number: 383 Temperature: 1.000000 Total energy: -145.713648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.713648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.713648 (E_RNA) where: Base-Base interactions energy: -88.095 where: short stacking energy: -45.132 Base-Backbone interact. energy: -0.260 local terms energy: -57.358769 where: bonds (distance) C4'-P energy: -12.628 bonds (distance) P-C4' energy: -14.206 flat angles C4'-P-C4' energy: -12.291 flat angles P-C4'-P energy: -8.901 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: 4, replica: 10 ===================================== Write number: 383 Temperature: 1.050000 Total energy: -127.760860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.760860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.760860 (E_RNA) where: Base-Base interactions energy: -68.418 where: short stacking energy: -45.526 Base-Backbone interact. energy: -0.438 local terms energy: -58.905083 where: bonds (distance) C4'-P energy: -9.247 bonds (distance) P-C4' energy: -14.162 flat angles C4'-P-C4' energy: -17.103 flat angles P-C4'-P energy: -7.142 tors. eta vs tors. theta energy: -11.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -117.841666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.841666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.841666 (E_RNA) where: Base-Base interactions energy: -56.496 where: short stacking energy: -56.496 Base-Backbone interact. energy: 0.154 local terms energy: -61.500054 where: bonds (distance) C4'-P energy: -13.217 bonds (distance) P-C4' energy: -14.176 flat angles C4'-P-C4' energy: -10.270 flat angles P-C4'-P energy: -8.432 tors. eta vs tors. theta energy: -15.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -89.709007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.709007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.709007 (E_RNA) where: Base-Base interactions energy: -37.951 where: short stacking energy: -25.695 Base-Backbone interact. energy: -0.351 local terms energy: -51.406551 where: bonds (distance) C4'-P energy: -12.248 bonds (distance) P-C4' energy: -12.117 flat angles C4'-P-C4' energy: -14.100 flat angles P-C4'-P energy: -7.613 tors. eta vs tors. theta energy: -5.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -94.402394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.402394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.402394 (E_RNA) where: Base-Base interactions energy: -41.566 where: short stacking energy: -26.966 Base-Backbone interact. energy: 0.350 local terms energy: -53.186074 where: bonds (distance) C4'-P energy: -11.933 bonds (distance) P-C4' energy: -17.446 flat angles C4'-P-C4' energy: -13.992 flat angles P-C4'-P energy: -5.517 tors. eta vs tors. theta energy: -4.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -81.514417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.514417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.514417 (E_RNA) where: Base-Base interactions energy: -34.746 where: short stacking energy: -22.737 Base-Backbone interact. energy: 0.934 local terms energy: -47.702345 where: bonds (distance) C4'-P energy: -8.844 bonds (distance) P-C4' energy: -13.919 flat angles C4'-P-C4' energy: -15.891 flat angles P-C4'-P energy: -9.372 tors. eta vs tors. theta energy: 0.324 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: 8 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -84.676475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.676475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.676475 (E_RNA) where: Base-Base interactions energy: -41.073 where: short stacking energy: -26.317 Base-Backbone interact. energy: -0.369 local terms energy: -43.233983 where: bonds (distance) C4'-P energy: -8.857 bonds (distance) P-C4' energy: -14.762 flat angles C4'-P-C4' energy: -4.667 flat angles P-C4'-P energy: -8.771 tors. eta vs tors. theta energy: -6.177 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: 5 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -74.070705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.070705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.070705 (E_RNA) where: Base-Base interactions energy: -33.002 where: short stacking energy: -19.994 Base-Backbone interact. energy: 0.221 local terms energy: -41.289683 where: bonds (distance) C4'-P energy: -14.819 bonds (distance) P-C4' energy: -10.455 flat angles C4'-P-C4' energy: -12.488 flat angles P-C4'-P energy: -7.777 tors. eta vs tors. theta energy: 4.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -201.173609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.173609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.173609 (E_RNA) where: Base-Base interactions energy: -124.854 where: short stacking energy: -75.997 Base-Backbone interact. energy: -0.001 local terms energy: -76.318254 where: bonds (distance) C4'-P energy: -14.597 bonds (distance) P-C4' energy: -14.722 flat angles C4'-P-C4' energy: -16.392 flat angles P-C4'-P energy: -10.804 tors. eta vs tors. theta energy: -19.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -191.615096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.615096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.615096 (E_RNA) where: Base-Base interactions energy: -113.742 where: short stacking energy: -69.785 Base-Backbone interact. energy: -0.029 local terms energy: -77.844568 where: bonds (distance) C4'-P energy: -13.253 bonds (distance) P-C4' energy: -16.783 flat angles C4'-P-C4' energy: -16.142 flat angles P-C4'-P energy: -12.040 tors. eta vs tors. theta energy: -19.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 384 Temperature: 1.000000 Total energy: -138.998532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.998532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.998532 (E_RNA) where: Base-Base interactions energy: -74.945 where: short stacking energy: -39.645 Base-Backbone interact. energy: -0.204 local terms energy: -63.850106 where: bonds (distance) C4'-P energy: -13.400 bonds (distance) P-C4' energy: -14.590 flat angles C4'-P-C4' energy: -12.146 flat angles P-C4'-P energy: -11.788 tors. eta vs tors. theta energy: -11.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -120.363863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.363863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.363863 (E_RNA) where: Base-Base interactions energy: -48.326 where: short stacking energy: -48.326 Base-Backbone interact. energy: -0.002 local terms energy: -72.035200 where: bonds (distance) C4'-P energy: -17.386 bonds (distance) P-C4' energy: -15.491 flat angles C4'-P-C4' energy: -13.343 flat angles P-C4'-P energy: -13.123 tors. eta vs tors. theta energy: -12.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -117.792384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.792384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.792384 (E_RNA) where: Base-Base interactions energy: -70.541 where: short stacking energy: -35.320 Base-Backbone interact. energy: 1.522 local terms energy: -48.772874 where: bonds (distance) C4'-P energy: -9.651 bonds (distance) P-C4' energy: -13.908 flat angles C4'-P-C4' energy: -11.685 flat angles P-C4'-P energy: -7.117 tors. eta vs tors. theta energy: -6.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -100.386666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.386666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.386666 (E_RNA) where: Base-Base interactions energy: -45.804 where: short stacking energy: -29.657 Base-Backbone interact. energy: -0.414 local terms energy: -54.168795 where: bonds (distance) C4'-P energy: -12.650 bonds (distance) P-C4' energy: -16.427 flat angles C4'-P-C4' energy: -14.475 flat angles P-C4'-P energy: -6.274 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: 7, replica: 3 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -96.336114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.336114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.336114 (E_RNA) where: Base-Base interactions energy: -39.341 where: short stacking energy: -35.415 Base-Backbone interact. energy: -0.786 local terms energy: -56.209987 where: bonds (distance) C4'-P energy: -15.772 bonds (distance) P-C4' energy: -15.255 flat angles C4'-P-C4' energy: -7.005 flat angles P-C4'-P energy: -7.902 tors. eta vs tors. theta energy: -10.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -83.337934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.337934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.337934 (E_RNA) where: Base-Base interactions energy: -40.649 where: short stacking energy: -30.001 Base-Backbone interact. energy: -0.197 local terms energy: -42.491644 where: bonds (distance) C4'-P energy: -9.838 bonds (distance) P-C4' energy: -11.570 flat angles C4'-P-C4' energy: -12.636 flat angles P-C4'-P energy: -8.110 tors. eta vs tors. theta energy: -0.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 384 Temperature: 1.300000 Total energy: -89.832353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.832353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.832353 (E_RNA) where: Base-Base interactions energy: -33.933 where: short stacking energy: -27.862 Base-Backbone interact. energy: 0.591 local terms energy: -56.490454 where: bonds (distance) C4'-P energy: -10.360 bonds (distance) P-C4' energy: -16.528 flat angles C4'-P-C4' energy: -13.560 flat angles P-C4'-P energy: -11.724 tors. eta vs tors. theta energy: -4.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -82.750967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.750967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.750967 (E_RNA) where: Base-Base interactions energy: -31.094 where: short stacking energy: -27.948 Base-Backbone interact. energy: -1.223 local terms energy: -50.433439 where: bonds (distance) C4'-P energy: -11.217 bonds (distance) P-C4' energy: -14.836 flat angles C4'-P-C4' energy: -10.661 flat angles P-C4'-P energy: -11.787 tors. eta vs tors. theta energy: -1.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -201.355245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.355245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.355245 (E_RNA) where: Base-Base interactions energy: -123.916 where: short stacking energy: -76.053 Base-Backbone interact. energy: -0.002 local terms energy: -77.436762 where: bonds (distance) C4'-P energy: -16.181 bonds (distance) P-C4' energy: -14.652 flat angles C4'-P-C4' energy: -16.523 flat angles P-C4'-P energy: -13.384 tors. eta vs tors. theta energy: -16.696 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: 385 Temperature: 0.950000 Total energy: -193.607475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.607475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.607475 (E_RNA) where: Base-Base interactions energy: -118.014 where: short stacking energy: -68.528 Base-Backbone interact. energy: -0.022 local terms energy: -75.571703 where: bonds (distance) C4'-P energy: -15.064 bonds (distance) P-C4' energy: -15.115 flat angles C4'-P-C4' energy: -16.510 flat angles P-C4'-P energy: -8.215 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: 4 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -152.427023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.427023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.427023 (E_RNA) where: Base-Base interactions energy: -90.712 where: short stacking energy: -45.832 Base-Backbone interact. energy: -1.356 local terms energy: -60.358385 where: bonds (distance) C4'-P energy: -12.140 bonds (distance) P-C4' energy: -15.933 flat angles C4'-P-C4' energy: -11.286 flat angles P-C4'-P energy: -8.322 tors. eta vs tors. theta energy: -12.677 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: 1 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -116.338797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.338797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.338797 (E_RNA) where: Base-Base interactions energy: -60.924 where: short stacking energy: -43.085 Base-Backbone interact. energy: -0.720 local terms energy: -54.694483 where: bonds (distance) C4'-P energy: -14.877 bonds (distance) P-C4' energy: -17.749 flat angles C4'-P-C4' energy: -8.641 flat angles P-C4'-P energy: -5.523 tors. eta vs tors. theta energy: -7.905 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: 5, replica: 10 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -104.678962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.678962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.678962 (E_RNA) where: Base-Base interactions energy: -44.811 where: short stacking energy: -44.811 Base-Backbone interact. energy: -0.003 local terms energy: -59.864977 where: bonds (distance) C4'-P energy: -13.452 bonds (distance) P-C4' energy: -13.031 flat angles C4'-P-C4' energy: -16.893 flat angles P-C4'-P energy: -6.153 tors. eta vs tors. theta energy: -10.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 385 Temperature: 1.150000 Total energy: -94.956144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.956144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.956144 (E_RNA) where: Base-Base interactions energy: -39.612 where: short stacking energy: -34.777 Base-Backbone interact. energy: -0.058 local terms energy: -55.286211 where: bonds (distance) C4'-P energy: -10.758 bonds (distance) P-C4' energy: -17.844 flat angles C4'-P-C4' energy: -8.452 flat angles P-C4'-P energy: -9.837 tors. eta vs tors. theta energy: -8.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -99.714560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.714560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.714560 (E_RNA) where: Base-Base interactions energy: -42.651 where: short stacking energy: -39.372 Base-Backbone interact. energy: -0.130 local terms energy: -56.933327 where: bonds (distance) C4'-P energy: -11.505 bonds (distance) P-C4' energy: -13.740 flat angles C4'-P-C4' energy: -14.552 flat angles P-C4'-P energy: -5.865 tors. eta vs tors. theta energy: -11.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -100.321676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.321676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.321676 (E_RNA) where: Base-Base interactions energy: -31.837 where: short stacking energy: -30.536 Base-Backbone interact. energy: -0.597 local terms energy: -67.887358 where: bonds (distance) C4'-P energy: -14.071 bonds (distance) P-C4' energy: -14.581 flat angles C4'-P-C4' energy: -14.341 flat angles P-C4'-P energy: -12.022 tors. eta vs tors. theta energy: -12.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -99.511728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.511728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.511728 (E_RNA) where: Base-Base interactions energy: -41.730 where: short stacking energy: -38.390 Base-Backbone interact. energy: -0.148 local terms energy: -57.632961 where: bonds (distance) C4'-P energy: -12.964 bonds (distance) P-C4' energy: -12.923 flat angles C4'-P-C4' energy: -16.570 flat angles P-C4'-P energy: -5.021 tors. eta vs tors. theta energy: -10.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -70.681766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -70.681766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -70.681766 (E_RNA) where: Base-Base interactions energy: -25.997 where: short stacking energy: -21.822 Base-Backbone interact. energy: -0.554 local terms energy: -44.130495 where: bonds (distance) C4'-P energy: -12.788 bonds (distance) P-C4' energy: -13.270 flat angles C4'-P-C4' energy: -13.955 flat angles P-C4'-P energy: -7.235 tors. eta vs tors. theta energy: 3.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -196.806053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.806053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.806053 (E_RNA) where: Base-Base interactions energy: -125.094 where: short stacking energy: -76.939 Base-Backbone interact. energy: -0.001 local terms energy: -71.710486 where: bonds (distance) C4'-P energy: -15.978 bonds (distance) P-C4' energy: -14.103 flat angles C4'-P-C4' energy: -13.387 flat angles P-C4'-P energy: -9.179 tors. eta vs tors. theta energy: -19.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -198.233202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.233202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.233202 (E_RNA) where: Base-Base interactions energy: -118.332 where: short stacking energy: -70.695 Base-Backbone interact. energy: -0.001 local terms energy: -79.900966 where: bonds (distance) C4'-P energy: -15.481 bonds (distance) P-C4' energy: -14.327 flat angles C4'-P-C4' energy: -17.941 flat angles P-C4'-P energy: -10.756 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: 3, replica: 4 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -164.979126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.979126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.979126 (E_RNA) where: Base-Base interactions energy: -96.364 where: short stacking energy: -56.147 Base-Backbone interact. energy: -0.104 local terms energy: -68.511511 where: bonds (distance) C4'-P energy: -12.514 bonds (distance) P-C4' energy: -18.032 flat angles C4'-P-C4' energy: -11.061 flat angles P-C4'-P energy: -11.695 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: 4, replica: 1 ===================================== Write number: 386 Temperature: 1.050000 Total energy: -135.125913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.125913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.125913 (E_RNA) where: Base-Base interactions energy: -79.250 where: short stacking energy: -39.420 Base-Backbone interact. energy: -0.301 local terms energy: -55.574917 where: bonds (distance) C4'-P energy: -14.504 bonds (distance) P-C4' energy: -13.652 flat angles C4'-P-C4' energy: -11.373 flat angles P-C4'-P energy: -8.164 tors. eta vs tors. theta energy: -7.882 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: 5, replica: 10 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -93.921075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.921075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.921075 (E_RNA) where: Base-Base interactions energy: -37.285 where: short stacking energy: -31.509 Base-Backbone interact. energy: -0.196 local terms energy: -56.440080 where: bonds (distance) C4'-P energy: -14.956 bonds (distance) P-C4' energy: -15.878 flat angles C4'-P-C4' energy: -13.563 flat angles P-C4'-P energy: -7.578 tors. eta vs tors. theta energy: -4.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -98.968086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.968086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.968086 (E_RNA) where: Base-Base interactions energy: -45.947 where: short stacking energy: -34.187 Base-Backbone interact. energy: -0.013 local terms energy: -53.008609 where: bonds (distance) C4'-P energy: -13.703 bonds (distance) P-C4' energy: -12.452 flat angles C4'-P-C4' energy: -9.024 flat angles P-C4'-P energy: -8.691 tors. eta vs tors. theta energy: -9.138 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: 7 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -90.394130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.394130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.394130 (E_RNA) where: Base-Base interactions energy: -34.908 where: short stacking energy: -31.166 Base-Backbone interact. energy: -0.024 local terms energy: -55.461993 where: bonds (distance) C4'-P energy: -13.729 bonds (distance) P-C4' energy: -16.043 flat angles C4'-P-C4' energy: -14.992 flat angles P-C4'-P energy: -7.488 tors. eta vs tors. theta energy: -3.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -87.143897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.143897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.143897 (E_RNA) where: Base-Base interactions energy: -35.879 where: short stacking energy: -34.401 Base-Backbone interact. energy: -0.389 local terms energy: -50.875601 where: bonds (distance) C4'-P energy: -13.114 bonds (distance) P-C4' energy: -10.605 flat angles C4'-P-C4' energy: -15.673 flat angles P-C4'-P energy: -3.135 tors. eta vs tors. theta energy: -8.348 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: 5 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -73.435541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.435541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.435541 (E_RNA) where: Base-Base interactions energy: -22.524 where: short stacking energy: -17.560 Base-Backbone interact. energy: -0.140 local terms energy: -50.771670 where: bonds (distance) C4'-P energy: -17.307 bonds (distance) P-C4' energy: -13.753 flat angles C4'-P-C4' energy: -16.235 flat angles P-C4'-P energy: -6.194 tors. eta vs tors. theta energy: 2.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -72.255471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.255471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.255471 (E_RNA) where: Base-Base interactions energy: -22.960 where: short stacking energy: -20.586 Base-Backbone interact. energy: -0.173 local terms energy: -49.121675 where: bonds (distance) C4'-P energy: -12.998 bonds (distance) P-C4' energy: -16.439 flat angles C4'-P-C4' energy: -11.804 flat angles P-C4'-P energy: -5.538 tors. eta vs tors. theta energy: -2.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -197.775326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.775326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.775326 (E_RNA) where: Base-Base interactions energy: -118.853 where: short stacking energy: -69.486 Base-Backbone interact. energy: -0.010 local terms energy: -78.911909 where: bonds (distance) C4'-P energy: -16.271 bonds (distance) P-C4' energy: -11.838 flat angles C4'-P-C4' energy: -18.417 flat angles P-C4'-P energy: -12.415 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: 2, replica: 6 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -201.105516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.105516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.105516 (E_RNA) where: Base-Base interactions energy: -124.145 where: short stacking energy: -65.189 Base-Backbone interact. energy: -0.023 local terms energy: -76.937183 where: bonds (distance) C4'-P energy: -16.024 bonds (distance) P-C4' energy: -14.658 flat angles C4'-P-C4' energy: -16.629 flat angles P-C4'-P energy: -9.429 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: 3, replica: 4 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -162.088652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.088652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.088652 (E_RNA) where: Base-Base interactions energy: -95.643 where: short stacking energy: -50.282 Base-Backbone interact. energy: -0.003 local terms energy: -66.442905 where: bonds (distance) C4'-P energy: -12.551 bonds (distance) P-C4' energy: -15.926 flat angles C4'-P-C4' energy: -14.430 flat angles P-C4'-P energy: -10.478 tors. eta vs tors. theta energy: -13.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -102.126680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.126680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.126680 (E_RNA) where: Base-Base interactions energy: -44.173 where: short stacking energy: -32.920 Base-Backbone interact. energy: -0.223 local terms energy: -57.730993 where: bonds (distance) C4'-P energy: -15.729 bonds (distance) P-C4' energy: -13.338 flat angles C4'-P-C4' energy: -16.117 flat angles P-C4'-P energy: -8.291 tors. eta vs tors. theta energy: -4.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 387 Temperature: 1.100000 Total energy: -110.868085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.868085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.868085 (E_RNA) where: Base-Base interactions energy: -48.051 where: short stacking energy: -42.728 Base-Backbone interact. energy: -0.235 local terms energy: -62.581604 where: bonds (distance) C4'-P energy: -11.758 bonds (distance) P-C4' energy: -15.384 flat angles C4'-P-C4' energy: -14.784 flat angles P-C4'-P energy: -10.320 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: 6, replica: 7 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -87.121945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.121945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.121945 (E_RNA) where: Base-Base interactions energy: -35.026 where: short stacking energy: -35.026 Base-Backbone interact. energy: -0.026 local terms energy: -52.069753 where: bonds (distance) C4'-P energy: -12.497 bonds (distance) P-C4' energy: -11.685 flat angles C4'-P-C4' energy: -15.265 flat angles P-C4'-P energy: -10.269 tors. eta vs tors. theta energy: -2.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -93.714047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.714047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.714047 (E_RNA) where: Base-Base interactions energy: -30.714 where: short stacking energy: -30.714 Base-Backbone interact. energy: 0.805 local terms energy: -63.805632 where: bonds (distance) C4'-P energy: -16.706 bonds (distance) P-C4' energy: -12.234 flat angles C4'-P-C4' energy: -14.901 flat angles P-C4'-P energy: -12.919 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: 8, replica: 5 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -94.309936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.309936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.309936 (E_RNA) where: Base-Base interactions energy: -32.552 where: short stacking energy: -32.160 Base-Backbone interact. energy: -0.939 local terms energy: -60.819073 where: bonds (distance) C4'-P energy: -12.716 bonds (distance) P-C4' energy: -17.553 flat angles C4'-P-C4' energy: -12.896 flat angles P-C4'-P energy: -10.066 tors. eta vs tors. theta energy: -7.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -67.385320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -67.385320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -67.385320 (E_RNA) where: Base-Base interactions energy: -18.932 where: short stacking energy: -16.572 Base-Backbone interact. energy: -0.488 local terms energy: -47.965756 where: bonds (distance) C4'-P energy: -13.365 bonds (distance) P-C4' energy: -9.944 flat angles C4'-P-C4' energy: -13.657 flat angles P-C4'-P energy: -12.940 tors. eta vs tors. theta energy: 1.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -74.178319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.178319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.178319 (E_RNA) where: Base-Base interactions energy: -23.094 where: short stacking energy: -23.094 Base-Backbone interact. energy: 0.316 local terms energy: -51.400246 where: bonds (distance) C4'-P energy: -14.931 bonds (distance) P-C4' energy: -17.566 flat angles C4'-P-C4' energy: -13.157 flat angles P-C4'-P energy: -6.289 tors. eta vs tors. theta energy: 0.543 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: 2 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -191.937349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.937349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.937349 (E_RNA) where: Base-Base interactions energy: -117.092 where: short stacking energy: -67.769 Base-Backbone interact. energy: -0.001 local terms energy: -74.843976 where: bonds (distance) C4'-P energy: -16.395 bonds (distance) P-C4' energy: -13.610 flat angles C4'-P-C4' energy: -14.215 flat angles P-C4'-P energy: -14.865 tors. eta vs tors. theta energy: -15.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -196.396261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.396261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.396261 (E_RNA) where: Base-Base interactions energy: -117.904 where: short stacking energy: -72.547 Base-Backbone interact. energy: -0.547 local terms energy: -77.945188 where: bonds (distance) C4'-P energy: -14.831 bonds (distance) P-C4' energy: -14.585 flat angles C4'-P-C4' energy: -16.079 flat angles P-C4'-P energy: -11.702 tors. eta vs tors. theta energy: -20.748 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: 4 ===================================== Write number: 388 Temperature: 1.000000 Total energy: -150.799477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.799477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.799477 (E_RNA) where: Base-Base interactions energy: -83.997 where: short stacking energy: -55.430 Base-Backbone interact. energy: -0.004 local terms energy: -66.798080 where: bonds (distance) C4'-P energy: -13.615 bonds (distance) P-C4' energy: -15.509 flat angles C4'-P-C4' energy: -16.408 flat angles P-C4'-P energy: -6.680 tors. eta vs tors. theta energy: -14.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -118.897575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.897575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.897575 (E_RNA) where: Base-Base interactions energy: -62.597 where: short stacking energy: -50.820 Base-Backbone interact. energy: -0.038 local terms energy: -56.262040 where: bonds (distance) C4'-P energy: -11.573 bonds (distance) P-C4' energy: -9.180 flat angles C4'-P-C4' energy: -14.291 flat angles P-C4'-P energy: -10.245 tors. eta vs tors. theta energy: -10.973 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: 10 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -102.798023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.798023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.798023 (E_RNA) where: Base-Base interactions energy: -37.376 where: short stacking energy: -37.376 Base-Backbone interact. energy: -0.044 local terms energy: -65.378190 where: bonds (distance) C4'-P energy: -15.896 bonds (distance) P-C4' energy: -14.028 flat angles C4'-P-C4' energy: -16.276 flat angles P-C4'-P energy: -11.751 tors. eta vs tors. theta energy: -7.427 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: 7 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -97.131891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.131891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.131891 (E_RNA) where: Base-Base interactions energy: -43.638 where: short stacking energy: -29.811 Base-Backbone interact. energy: -1.612 local terms energy: -51.881722 where: bonds (distance) C4'-P energy: -9.812 bonds (distance) P-C4' energy: -16.762 flat angles C4'-P-C4' energy: -14.253 flat angles P-C4'-P energy: -6.585 tors. eta vs tors. theta energy: -4.470 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: 5 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -87.335647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.335647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.335647 (E_RNA) where: Base-Base interactions energy: -35.718 where: short stacking energy: -29.851 Base-Backbone interact. energy: -0.733 local terms energy: -50.884329 where: bonds (distance) C4'-P energy: -11.681 bonds (distance) P-C4' energy: -11.723 flat angles C4'-P-C4' energy: -14.530 flat angles P-C4'-P energy: -8.078 tors. eta vs tors. theta energy: -4.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -110.010161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.010161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.010161 (E_RNA) where: Base-Base interactions energy: -52.153 where: short stacking energy: -40.352 Base-Backbone interact. energy: -0.030 local terms energy: -57.827196 where: bonds (distance) C4'-P energy: -15.597 bonds (distance) P-C4' energy: -14.025 flat angles C4'-P-C4' energy: -11.896 flat angles P-C4'-P energy: -9.678 tors. eta vs tors. theta energy: -6.632 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: 388 Temperature: 1.300000 Total energy: -83.905866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.905866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.905866 (E_RNA) where: Base-Base interactions energy: -40.683 where: short stacking energy: -31.977 Base-Backbone interact. energy: 2.203 local terms energy: -45.425167 where: bonds (distance) C4'-P energy: -6.029 bonds (distance) P-C4' energy: -9.778 flat angles C4'-P-C4' energy: -14.819 flat angles P-C4'-P energy: -8.939 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: 3 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -81.902435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.902435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.902435 (E_RNA) where: Base-Base interactions energy: -28.272 where: short stacking energy: -26.631 Base-Backbone interact. energy: -0.043 local terms energy: -53.587224 where: bonds (distance) C4'-P energy: -12.980 bonds (distance) P-C4' energy: -15.523 flat angles C4'-P-C4' energy: -13.039 flat angles P-C4'-P energy: -7.756 tors. eta vs tors. theta energy: -4.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -191.388145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.388145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.388145 (E_RNA) where: Base-Base interactions energy: -112.155 where: short stacking energy: -65.556 Base-Backbone interact. energy: -0.026 local terms energy: -79.206851 where: bonds (distance) C4'-P energy: -15.072 bonds (distance) P-C4' energy: -15.874 flat angles C4'-P-C4' energy: -16.311 flat angles P-C4'-P energy: -11.184 tors. eta vs tors. theta energy: -20.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -187.816182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.816182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.816182 (E_RNA) where: Base-Base interactions energy: -111.841 where: short stacking energy: -65.600 Base-Backbone interact. energy: -0.022 local terms energy: -75.953418 where: bonds (distance) C4'-P energy: -14.463 bonds (distance) P-C4' energy: -18.408 flat angles C4'-P-C4' energy: -16.664 flat angles P-C4'-P energy: -10.622 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: 3, replica: 4 ===================================== Write number: 389 Temperature: 1.000000 Total energy: -153.110061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.110061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.110061 (E_RNA) where: Base-Base interactions energy: -89.659 where: short stacking energy: -46.412 Base-Backbone interact. energy: -0.059 local terms energy: -63.392772 where: bonds (distance) C4'-P energy: -12.650 bonds (distance) P-C4' energy: -17.277 flat angles C4'-P-C4' energy: -9.012 flat angles P-C4'-P energy: -10.950 tors. eta vs tors. theta energy: -13.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -102.142491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.142491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.142491 (E_RNA) where: Base-Base interactions energy: -46.046 where: short stacking energy: -41.470 Base-Backbone interact. energy: -0.053 local terms energy: -56.043662 where: bonds (distance) C4'-P energy: -9.416 bonds (distance) P-C4' energy: -13.936 flat angles C4'-P-C4' energy: -14.015 flat angles P-C4'-P energy: -11.682 tors. eta vs tors. theta energy: -6.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -120.977579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.977579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.977579 (E_RNA) where: Base-Base interactions energy: -70.822 where: short stacking energy: -40.136 Base-Backbone interact. energy: -0.082 local terms energy: -50.074313 where: bonds (distance) C4'-P energy: -8.290 bonds (distance) P-C4' energy: -12.032 flat angles C4'-P-C4' energy: -13.869 flat angles P-C4'-P energy: -8.677 tors. eta vs tors. theta energy: -7.206 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: 6, replica: 5 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -101.304058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.304058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.304058 (E_RNA) where: Base-Base interactions energy: -38.004 where: short stacking energy: -38.004 Base-Backbone interact. energy: -0.172 local terms energy: -63.127373 where: bonds (distance) C4'-P energy: -14.770 bonds (distance) P-C4' energy: -15.383 flat angles C4'-P-C4' energy: -13.747 flat angles P-C4'-P energy: -8.531 tors. eta vs tors. theta energy: -10.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -96.060322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.060322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.060322 (E_RNA) where: Base-Base interactions energy: -39.287 where: short stacking energy: -39.287 Base-Backbone interact. energy: -0.001 local terms energy: -56.772486 where: bonds (distance) C4'-P energy: -15.631 bonds (distance) P-C4' energy: -14.895 flat angles C4'-P-C4' energy: -14.770 flat angles P-C4'-P energy: -4.088 tors. eta vs tors. theta energy: -7.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -89.455244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.455244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.455244 (E_RNA) where: Base-Base interactions energy: -34.395 where: short stacking energy: -27.362 Base-Backbone interact. energy: -3.091 local terms energy: -51.968911 where: bonds (distance) C4'-P energy: -14.581 bonds (distance) P-C4' energy: -14.986 flat angles C4'-P-C4' energy: -10.614 flat angles P-C4'-P energy: -6.548 tors. eta vs tors. theta energy: -5.241 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: 8 ===================================== Write number: 389 Temperature: 1.300000 Total energy: -76.329180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.329180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.329180 (E_RNA) where: Base-Base interactions energy: -30.986 where: short stacking energy: -26.899 Base-Backbone interact. energy: -0.437 local terms energy: -44.906672 where: bonds (distance) C4'-P energy: -14.201 bonds (distance) P-C4' energy: -9.912 flat angles C4'-P-C4' energy: -10.067 flat angles P-C4'-P energy: -8.687 tors. eta vs tors. theta energy: -2.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -67.468420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -67.468420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -67.468420 (E_RNA) where: Base-Base interactions energy: -38.228 where: short stacking energy: -21.141 Base-Backbone interact. energy: -0.737 local terms energy: -28.502553 where: bonds (distance) C4'-P energy: -6.122 bonds (distance) P-C4' energy: -11.523 flat angles C4'-P-C4' energy: -11.289 flat angles P-C4'-P energy: -2.879 tors. eta vs tors. theta energy: 3.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -202.457504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.457504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.457504 (E_RNA) where: Base-Base interactions energy: -133.098 where: short stacking energy: -66.979 Base-Backbone interact. energy: 0.326 local terms energy: -69.685575 where: bonds (distance) C4'-P energy: -14.886 bonds (distance) P-C4' energy: -14.924 flat angles C4'-P-C4' energy: -11.632 flat angles P-C4'-P energy: -12.248 tors. eta vs tors. theta energy: -15.995 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: 2 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -190.233843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.233843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.233843 (E_RNA) where: Base-Base interactions energy: -108.112 where: short stacking energy: -65.776 Base-Backbone interact. energy: -1.382 local terms energy: -80.740371 where: bonds (distance) C4'-P energy: -16.571 bonds (distance) P-C4' energy: -14.815 flat angles C4'-P-C4' energy: -15.019 flat angles P-C4'-P energy: -13.149 tors. eta vs tors. theta energy: -21.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -172.938847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.938847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.938847 (E_RNA) where: Base-Base interactions energy: -105.915 where: short stacking energy: -50.842 Base-Backbone interact. energy: -0.092 local terms energy: -66.931701 where: bonds (distance) C4'-P energy: -13.816 bonds (distance) P-C4' energy: -17.506 flat angles C4'-P-C4' energy: -13.365 flat angles P-C4'-P energy: -7.000 tors. eta vs tors. theta energy: -15.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 390 Temperature: 1.050000 Total energy: -112.382760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.382760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.382760 (E_RNA) where: Base-Base interactions energy: -50.337 where: short stacking energy: -49.837 Base-Backbone interact. energy: -0.258 local terms energy: -61.788011 where: bonds (distance) C4'-P energy: -12.364 bonds (distance) P-C4' energy: -13.027 flat angles C4'-P-C4' energy: -16.848 flat angles P-C4'-P energy: -9.048 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: 5, replica: 5 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -96.921033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.921033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.921033 (E_RNA) where: Base-Base interactions energy: -44.799 where: short stacking energy: -44.799 Base-Backbone interact. energy: -0.020 local terms energy: -52.101844 where: bonds (distance) C4'-P energy: -9.789 bonds (distance) P-C4' energy: -11.485 flat angles C4'-P-C4' energy: -13.080 flat angles P-C4'-P energy: -6.392 tors. eta vs tors. theta energy: -11.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 390 Temperature: 1.150000 Total energy: -105.291253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.291253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.291253 (E_RNA) where: Base-Base interactions energy: -50.029 where: short stacking energy: -32.195 Base-Backbone interact. energy: -0.197 local terms energy: -55.064949 where: bonds (distance) C4'-P energy: -10.557 bonds (distance) P-C4' energy: -15.666 flat angles C4'-P-C4' energy: -10.246 flat angles P-C4'-P energy: -13.046 tors. eta vs tors. theta energy: -5.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -97.545797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.545797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.545797 (E_RNA) where: Base-Base interactions energy: -40.269 where: short stacking energy: -38.354 Base-Backbone interact. energy: -0.186 local terms energy: -57.091025 where: bonds (distance) C4'-P energy: -13.784 bonds (distance) P-C4' energy: -14.427 flat angles C4'-P-C4' energy: -11.949 flat angles P-C4'-P energy: -9.175 tors. eta vs tors. theta energy: -7.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -93.447950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.447950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.447950 (E_RNA) where: Base-Base interactions energy: -38.509 where: short stacking energy: -37.608 Base-Backbone interact. energy: -0.021 local terms energy: -54.918316 where: bonds (distance) C4'-P energy: -12.851 bonds (distance) P-C4' energy: -13.480 flat angles C4'-P-C4' energy: -12.800 flat angles P-C4'-P energy: -8.296 tors. eta vs tors. theta energy: -7.492 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: 3 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -75.454954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.454954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.454954 (E_RNA) where: Base-Base interactions energy: -28.007 where: short stacking energy: -26.112 Base-Backbone interact. energy: -0.099 local terms energy: -47.349067 where: bonds (distance) C4'-P energy: -14.070 bonds (distance) P-C4' energy: -15.552 flat angles C4'-P-C4' energy: -7.330 flat angles P-C4'-P energy: -9.652 tors. eta vs tors. theta energy: -0.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -82.099143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.099143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.099143 (E_RNA) where: Base-Base interactions energy: -27.239 where: short stacking energy: -24.905 Base-Backbone interact. energy: -0.134 local terms energy: -54.725273 where: bonds (distance) C4'-P energy: -11.868 bonds (distance) P-C4' energy: -15.325 flat angles C4'-P-C4' energy: -14.522 flat angles P-C4'-P energy: -11.208 tors. eta vs tors. theta energy: -1.803 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: 6 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -200.344117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.344117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.344117 (E_RNA) where: Base-Base interactions energy: -128.059 where: short stacking energy: -68.217 Base-Backbone interact. energy: -0.333 local terms energy: -71.952492 where: bonds (distance) C4'-P energy: -14.409 bonds (distance) P-C4' energy: -14.554 flat angles C4'-P-C4' energy: -16.196 flat angles P-C4'-P energy: -10.002 tors. eta vs tors. theta energy: -16.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -196.052259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.052259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.052259 (E_RNA) where: Base-Base interactions energy: -118.784 where: short stacking energy: -71.240 Base-Backbone interact. energy: -0.010 local terms energy: -77.258021 where: bonds (distance) C4'-P energy: -11.333 bonds (distance) P-C4' energy: -14.715 flat angles C4'-P-C4' energy: -14.184 flat angles P-C4'-P energy: -12.730 tors. eta vs tors. theta energy: -24.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -187.270709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.270709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.270709 (E_RNA) where: Base-Base interactions energy: -116.677 where: short stacking energy: -56.696 Base-Backbone interact. energy: 0.330 local terms energy: -70.924038 where: bonds (distance) C4'-P energy: -10.605 bonds (distance) P-C4' energy: -14.148 flat angles C4'-P-C4' energy: -17.717 flat angles P-C4'-P energy: -10.320 tors. eta vs tors. theta energy: -18.135 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: 10 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -114.648959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.648959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.648959 (E_RNA) where: Base-Base interactions energy: -51.594 where: short stacking energy: -51.594 Base-Backbone interact. energy: -0.007 local terms energy: -63.047713 where: bonds (distance) C4'-P energy: -13.760 bonds (distance) P-C4' energy: -16.460 flat angles C4'-P-C4' energy: -9.136 flat angles P-C4'-P energy: -11.998 tors. eta vs tors. theta energy: -11.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -106.422490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.422490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.422490 (E_RNA) where: Base-Base interactions energy: -56.196 where: short stacking energy: -29.120 Base-Backbone interact. energy: 1.985 local terms energy: -52.211272 where: bonds (distance) C4'-P energy: -11.771 bonds (distance) P-C4' energy: -11.369 flat angles C4'-P-C4' energy: -16.809 flat angles P-C4'-P energy: -9.042 tors. eta vs tors. theta energy: -3.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 391 Temperature: 1.150000 Total energy: -100.202903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.202903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.202903 (E_RNA) where: Base-Base interactions energy: -41.346 where: short stacking energy: -41.346 Base-Backbone interact. energy: -0.099 local terms energy: -58.757902 where: bonds (distance) C4'-P energy: -14.185 bonds (distance) P-C4' energy: -14.367 flat angles C4'-P-C4' energy: -9.903 flat angles P-C4'-P energy: -9.276 tors. eta vs tors. theta energy: -11.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -95.949979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.949979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.949979 (E_RNA) where: Base-Base interactions energy: -39.757 where: short stacking energy: -39.757 Base-Backbone interact. energy: -0.077 local terms energy: -56.116388 where: bonds (distance) C4'-P energy: -9.677 bonds (distance) P-C4' energy: -9.784 flat angles C4'-P-C4' energy: -15.879 flat angles P-C4'-P energy: -10.163 tors. eta vs tors. theta energy: -10.613 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: 3 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -80.652333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.652333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.652333 (E_RNA) where: Base-Base interactions energy: -25.002 where: short stacking energy: -23.190 Base-Backbone interact. energy: -0.094 local terms energy: -55.556627 where: bonds (distance) C4'-P energy: -17.443 bonds (distance) P-C4' energy: -15.466 flat angles C4'-P-C4' energy: -11.234 flat angles P-C4'-P energy: -7.359 tors. eta vs tors. theta energy: -4.054 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: 7 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -72.133965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.133965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.133965 (E_RNA) where: Base-Base interactions energy: -33.205 where: short stacking energy: -25.974 Base-Backbone interact. energy: -0.104 local terms energy: -38.824624 where: bonds (distance) C4'-P energy: -8.929 bonds (distance) P-C4' energy: -12.859 flat angles C4'-P-C4' energy: -10.683 flat angles P-C4'-P energy: -6.593 tors. eta vs tors. theta energy: 0.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -84.735208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.735208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.735208 (E_RNA) where: Base-Base interactions energy: -34.894 where: short stacking energy: -34.894 Base-Backbone interact. energy: -0.027 local terms energy: -49.814352 where: bonds (distance) C4'-P energy: -13.432 bonds (distance) P-C4' energy: -13.226 flat angles C4'-P-C4' energy: -7.792 flat angles P-C4'-P energy: -8.735 tors. eta vs tors. theta energy: -6.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -203.105915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.105915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.105915 (E_RNA) where: Base-Base interactions energy: -113.919 where: short stacking energy: -68.877 Base-Backbone interact. energy: -0.050 local terms energy: -89.137551 where: bonds (distance) C4'-P energy: -14.820 bonds (distance) P-C4' energy: -17.591 flat angles C4'-P-C4' energy: -19.340 flat angles P-C4'-P energy: -13.669 tors. eta vs tors. theta energy: -23.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 392 Temperature: 0.950000 Total energy: -194.609855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.609855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.609855 (E_RNA) where: Base-Base interactions energy: -116.465 where: short stacking energy: -61.472 Base-Backbone interact. energy: 0.409 local terms energy: -78.553933 where: bonds (distance) C4'-P energy: -17.005 bonds (distance) P-C4' energy: -13.707 flat angles C4'-P-C4' energy: -15.150 flat angles P-C4'-P energy: -12.301 tors. eta vs tors. theta energy: -20.390 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: 3, replica: 10 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -120.003125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.003125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.003125 (E_RNA) where: Base-Base interactions energy: -66.575 where: short stacking energy: -37.900 Base-Backbone interact. energy: -1.207 local terms energy: -52.221857 where: bonds (distance) C4'-P energy: -13.838 bonds (distance) P-C4' energy: -14.787 flat angles C4'-P-C4' energy: -14.031 flat angles P-C4'-P energy: -5.495 tors. eta vs tors. theta energy: -4.070 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: 4, replica: 4 ===================================== Write number: 392 Temperature: 1.050000 Total energy: -176.639679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.639679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.639679 (E_RNA) where: Base-Base interactions energy: -115.046 where: short stacking energy: -64.003 Base-Backbone interact. energy: -0.007 local terms energy: -61.586239 where: bonds (distance) C4'-P energy: -10.129 bonds (distance) P-C4' energy: -13.482 flat angles C4'-P-C4' energy: -14.634 flat angles P-C4'-P energy: -10.833 tors. eta vs tors. theta energy: -12.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -100.029469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.029469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.029469 (E_RNA) where: Base-Base interactions energy: -43.798 where: short stacking energy: -33.040 Base-Backbone interact. energy: -0.038 local terms energy: -56.192652 where: bonds (distance) C4'-P energy: -12.392 bonds (distance) P-C4' energy: -16.635 flat angles C4'-P-C4' energy: -10.818 flat angles P-C4'-P energy: -7.176 tors. eta vs tors. theta energy: -9.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -104.215608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.215608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.215608 (E_RNA) where: Base-Base interactions energy: -43.352 where: short stacking energy: -28.454 Base-Backbone interact. energy: -0.151 local terms energy: -60.712906 where: bonds (distance) C4'-P energy: -14.089 bonds (distance) P-C4' energy: -13.100 flat angles C4'-P-C4' energy: -12.650 flat angles P-C4'-P energy: -11.102 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: 7, replica: 3 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -92.899313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.899313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.899313 (E_RNA) where: Base-Base interactions energy: -32.513 where: short stacking energy: -27.622 Base-Backbone interact. energy: -0.003 local terms energy: -60.382884 where: bonds (distance) C4'-P energy: -12.897 bonds (distance) P-C4' energy: -17.785 flat angles C4'-P-C4' energy: -13.413 flat angles P-C4'-P energy: -10.102 tors. eta vs tors. theta energy: -6.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -93.304446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.304446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.304446 (E_RNA) where: Base-Base interactions energy: -40.220 where: short stacking energy: -28.106 Base-Backbone interact. energy: -0.161 local terms energy: -52.923502 where: bonds (distance) C4'-P energy: -13.225 bonds (distance) P-C4' energy: -13.955 flat angles C4'-P-C4' energy: -14.398 flat angles P-C4'-P energy: -9.791 tors. eta vs tors. theta energy: -1.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -89.420300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.420300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.420300 (E_RNA) where: Base-Base interactions energy: -35.364 where: short stacking energy: -28.993 Base-Backbone interact. energy: -0.092 local terms energy: -53.964379 where: bonds (distance) C4'-P energy: -10.489 bonds (distance) P-C4' energy: -16.583 flat angles C4'-P-C4' energy: -12.350 flat angles P-C4'-P energy: -9.641 tors. eta vs tors. theta energy: -4.901 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: 7 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -76.156096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.156096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.156096 (E_RNA) where: Base-Base interactions energy: -30.183 where: short stacking energy: -21.491 Base-Backbone interact. energy: 1.649 local terms energy: -47.622554 where: bonds (distance) C4'-P energy: -12.006 bonds (distance) P-C4' energy: -10.946 flat angles C4'-P-C4' energy: -13.511 flat angles P-C4'-P energy: -9.621 tors. eta vs tors. theta energy: -1.539 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: 1, replica: 2 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -205.391073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.391073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.391073 (E_RNA) where: Base-Base interactions energy: -125.516 where: short stacking energy: -78.482 Base-Backbone interact. energy: -0.001 local terms energy: -79.874882 where: bonds (distance) C4'-P energy: -14.842 bonds (distance) P-C4' energy: -17.109 flat angles C4'-P-C4' energy: -15.102 flat angles P-C4'-P energy: -13.799 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: 2, replica: 6 ===================================== Write number: 393 Temperature: 0.950000 Total energy: -200.586407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.586407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.586407 (E_RNA) where: Base-Base interactions energy: -129.405 where: short stacking energy: -69.094 Base-Backbone interact. energy: 1.366 local terms energy: -72.547603 where: bonds (distance) C4'-P energy: -15.879 bonds (distance) P-C4' energy: -13.673 flat angles C4'-P-C4' energy: -16.460 flat angles P-C4'-P energy: -8.565 tors. eta vs tors. theta energy: -17.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -122.736036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.736036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.736036 (E_RNA) where: Base-Base interactions energy: -63.999 where: short stacking energy: -45.118 Base-Backbone interact. energy: -0.117 local terms energy: -58.619973 where: bonds (distance) C4'-P energy: -14.003 bonds (distance) P-C4' energy: -16.196 flat angles C4'-P-C4' energy: -12.045 flat angles P-C4'-P energy: -5.087 tors. eta vs tors. theta energy: -11.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -166.924405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.924405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.924405 (E_RNA) where: Base-Base interactions energy: -99.731 where: short stacking energy: -52.103 Base-Backbone interact. energy: -0.025 local terms energy: -67.168573 where: bonds (distance) C4'-P energy: -14.699 bonds (distance) P-C4' energy: -16.120 flat angles C4'-P-C4' energy: -10.711 flat angles P-C4'-P energy: -12.911 tors. eta vs tors. theta energy: -12.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -143.441206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.441206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.441206 (E_RNA) where: Base-Base interactions energy: -75.908 where: short stacking energy: -44.951 Base-Backbone interact. energy: -0.002 local terms energy: -67.530961 where: bonds (distance) C4'-P energy: -14.041 bonds (distance) P-C4' energy: -14.106 flat angles C4'-P-C4' energy: -16.303 flat angles P-C4'-P energy: -10.830 tors. eta vs tors. theta energy: -12.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 393 Temperature: 1.150000 Total energy: -94.316546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.316546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.316546 (E_RNA) where: Base-Base interactions energy: -38.177 where: short stacking energy: -37.433 Base-Backbone interact. energy: -0.237 local terms energy: -55.902937 where: bonds (distance) C4'-P energy: -16.893 bonds (distance) P-C4' energy: -14.651 flat angles C4'-P-C4' energy: -12.514 flat angles P-C4'-P energy: -5.044 tors. eta vs tors. theta energy: -6.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -110.955193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.955193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.955193 (E_RNA) where: Base-Base interactions energy: -60.215 where: short stacking energy: -33.196 Base-Backbone interact. energy: 0.173 local terms energy: -50.913600 where: bonds (distance) C4'-P energy: -7.069 bonds (distance) P-C4' energy: -15.084 flat angles C4'-P-C4' energy: -17.436 flat angles P-C4'-P energy: -9.548 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: 8, replica: 8 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -96.244080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.244080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.244080 (E_RNA) where: Base-Base interactions energy: -50.323 where: short stacking energy: -16.125 Base-Backbone interact. energy: -0.045 local terms energy: -45.875655 where: bonds (distance) C4'-P energy: -12.041 bonds (distance) P-C4' energy: -18.386 flat angles C4'-P-C4' energy: -10.942 flat angles P-C4'-P energy: -4.308 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: 9 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -75.605912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.605912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.605912 (E_RNA) where: Base-Base interactions energy: -31.489 where: short stacking energy: -32.439 Base-Backbone interact. energy: -0.286 local terms energy: -43.830851 where: bonds (distance) C4'-P energy: -9.962 bonds (distance) P-C4' energy: -14.730 flat angles C4'-P-C4' energy: -7.742 flat angles P-C4'-P energy: -6.192 tors. eta vs tors. theta energy: -5.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -79.072505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.072505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.072505 (E_RNA) where: Base-Base interactions energy: -30.140 where: short stacking energy: -29.982 Base-Backbone interact. energy: -0.129 local terms energy: -48.803029 where: bonds (distance) C4'-P energy: -9.174 bonds (distance) P-C4' energy: -9.587 flat angles C4'-P-C4' energy: -15.500 flat angles P-C4'-P energy: -10.562 tors. eta vs tors. theta energy: -3.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -197.085857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.085857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.085857 (E_RNA) where: Base-Base interactions energy: -119.927 where: short stacking energy: -75.119 Base-Backbone interact. energy: -0.002 local terms energy: -77.156918 where: bonds (distance) C4'-P energy: -15.721 bonds (distance) P-C4' energy: -12.667 flat angles C4'-P-C4' energy: -17.458 flat angles P-C4'-P energy: -10.142 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: 6 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -194.527196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.527196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.527196 (E_RNA) where: Base-Base interactions energy: -115.934 where: short stacking energy: -69.874 Base-Backbone interact. energy: -0.007 local terms energy: -78.585359 where: bonds (distance) C4'-P energy: -15.847 bonds (distance) P-C4' energy: -14.980 flat angles C4'-P-C4' energy: -17.247 flat angles P-C4'-P energy: -11.180 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: 3, replica: 4 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -168.391210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.391210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.391210 (E_RNA) where: Base-Base interactions energy: -108.358 where: short stacking energy: -60.386 Base-Backbone interact. energy: -0.453 local terms energy: -59.580452 where: bonds (distance) C4'-P energy: -7.644 bonds (distance) P-C4' energy: -10.846 flat angles C4'-P-C4' energy: -15.788 flat angles P-C4'-P energy: -9.184 tors. eta vs tors. theta energy: -16.119 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: 10 ===================================== Write number: 394 Temperature: 1.050000 Total energy: -115.497665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.497665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.497665 (E_RNA) where: Base-Base interactions energy: -48.520 where: short stacking energy: -48.520 Base-Backbone interact. energy: -0.009 local terms energy: -66.968953 where: bonds (distance) C4'-P energy: -13.891 bonds (distance) P-C4' energy: -16.417 flat angles C4'-P-C4' energy: -16.002 flat angles P-C4'-P energy: -9.107 tors. eta vs tors. theta energy: -11.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -140.141091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.141091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.141091 (E_RNA) where: Base-Base interactions energy: -82.534 where: short stacking energy: -46.644 Base-Backbone interact. energy: -0.148 local terms energy: -57.459405 where: bonds (distance) C4'-P energy: -12.939 bonds (distance) P-C4' energy: -12.526 flat angles C4'-P-C4' energy: -6.034 flat angles P-C4'-P energy: -12.902 tors. eta vs tors. theta energy: -13.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -101.497175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.497175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.497175 (E_RNA) where: Base-Base interactions energy: -45.123 where: short stacking energy: -41.078 Base-Backbone interact. energy: -0.011 local terms energy: -56.363263 where: bonds (distance) C4'-P energy: -12.075 bonds (distance) P-C4' energy: -14.304 flat angles C4'-P-C4' energy: -11.545 flat angles P-C4'-P energy: -12.167 tors. eta vs tors. theta energy: -6.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -87.376873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.376873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.376873 (E_RNA) where: Base-Base interactions energy: -41.453 where: short stacking energy: -40.824 Base-Backbone interact. energy: 2.269 local terms energy: -48.192688 where: bonds (distance) C4'-P energy: -14.165 bonds (distance) P-C4' energy: -8.703 flat angles C4'-P-C4' energy: -12.488 flat angles P-C4'-P energy: -7.136 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: 8 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -86.955717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.955717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.955717 (E_RNA) where: Base-Base interactions energy: -28.866 where: short stacking energy: -26.985 Base-Backbone interact. energy: -0.150 local terms energy: -57.940222 where: bonds (distance) C4'-P energy: -12.140 bonds (distance) P-C4' energy: -11.931 flat angles C4'-P-C4' energy: -13.880 flat angles P-C4'-P energy: -8.984 tors. eta vs tors. theta energy: -11.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -76.171649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.171649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.171649 (E_RNA) where: Base-Base interactions energy: -29.478 where: short stacking energy: -15.543 Base-Backbone interact. energy: -0.359 local terms energy: -46.334696 where: bonds (distance) C4'-P energy: -12.994 bonds (distance) P-C4' energy: -14.406 flat angles C4'-P-C4' energy: -12.708 flat angles P-C4'-P energy: -8.349 tors. eta vs tors. theta energy: 2.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -84.641058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.641058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.641058 (E_RNA) where: Base-Base interactions energy: -34.437 where: short stacking energy: -30.088 Base-Backbone interact. energy: -0.090 local terms energy: -50.113947 where: bonds (distance) C4'-P energy: -10.187 bonds (distance) P-C4' energy: -16.246 flat angles C4'-P-C4' energy: -10.434 flat angles P-C4'-P energy: -7.087 tors. eta vs tors. theta energy: -6.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -191.846481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.846481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.846481 (E_RNA) where: Base-Base interactions energy: -117.848 where: short stacking energy: -67.135 Base-Backbone interact. energy: 0.263 local terms energy: -74.262166 where: bonds (distance) C4'-P energy: -12.505 bonds (distance) P-C4' energy: -16.099 flat angles C4'-P-C4' energy: -15.767 flat angles P-C4'-P energy: -12.021 tors. eta vs tors. theta energy: -17.870 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: 395 Temperature: 0.950000 Total energy: -191.294300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.294300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.294300 (E_RNA) where: Base-Base interactions energy: -120.017 where: short stacking energy: -70.227 Base-Backbone interact. energy: -0.052 local terms energy: -71.225176 where: bonds (distance) C4'-P energy: -12.960 bonds (distance) P-C4' energy: -18.408 flat angles C4'-P-C4' energy: -16.094 flat angles P-C4'-P energy: -8.205 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: 4 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -159.342144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.342144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.342144 (E_RNA) where: Base-Base interactions energy: -84.491 where: short stacking energy: -49.822 Base-Backbone interact. energy: -0.036 local terms energy: -74.814665 where: bonds (distance) C4'-P energy: -16.367 bonds (distance) P-C4' energy: -16.731 flat angles C4'-P-C4' energy: -16.725 flat angles P-C4'-P energy: -10.248 tors. eta vs tors. theta energy: -14.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -134.961734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.961734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.961734 (E_RNA) where: Base-Base interactions energy: -74.360 where: short stacking energy: -45.403 Base-Backbone interact. energy: 0.185 local terms energy: -60.786223 where: bonds (distance) C4'-P energy: -10.567 bonds (distance) P-C4' energy: -17.151 flat angles C4'-P-C4' energy: -11.409 flat angles P-C4'-P energy: -10.902 tors. eta vs tors. theta energy: -10.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -104.144084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.144084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.144084 (E_RNA) where: Base-Base interactions energy: -47.275 where: short stacking energy: -38.574 Base-Backbone interact. energy: -0.097 local terms energy: -56.771905 where: bonds (distance) C4'-P energy: -16.325 bonds (distance) P-C4' energy: -11.827 flat angles C4'-P-C4' energy: -8.869 flat angles P-C4'-P energy: -12.353 tors. eta vs tors. theta energy: -7.399 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: 5 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -85.074739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.074739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.074739 (E_RNA) where: Base-Base interactions energy: -30.839 where: short stacking energy: -30.839 Base-Backbone interact. energy: -0.220 local terms energy: -54.015574 where: bonds (distance) C4'-P energy: -13.188 bonds (distance) P-C4' energy: -17.141 flat angles C4'-P-C4' energy: -13.812 flat angles P-C4'-P energy: -8.355 tors. eta vs tors. theta energy: -1.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -89.057685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.057685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.057685 (E_RNA) where: Base-Base interactions energy: -44.134 where: short stacking energy: -31.111 Base-Backbone interact. energy: -0.163 local terms energy: -44.760082 where: bonds (distance) C4'-P energy: -11.444 bonds (distance) P-C4' energy: -13.067 flat angles C4'-P-C4' energy: -9.852 flat angles P-C4'-P energy: -5.857 tors. eta vs tors. theta energy: -4.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -91.420284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.420284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.420284 (E_RNA) where: Base-Base interactions energy: -41.027 where: short stacking energy: -29.965 Base-Backbone interact. energy: -0.336 local terms energy: -50.057228 where: bonds (distance) C4'-P energy: -11.892 bonds (distance) P-C4' energy: -13.969 flat angles C4'-P-C4' energy: -13.440 flat angles P-C4'-P energy: -6.892 tors. eta vs tors. theta energy: -3.864 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: 395 Temperature: 1.300000 Total energy: -87.018656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.018656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.018656 (E_RNA) where: Base-Base interactions energy: -36.084 where: short stacking energy: -27.379 Base-Backbone interact. energy: -0.475 local terms energy: -50.460436 where: bonds (distance) C4'-P energy: -13.581 bonds (distance) P-C4' energy: -12.457 flat angles C4'-P-C4' energy: -10.674 flat angles P-C4'-P energy: -10.984 tors. eta vs tors. theta energy: -2.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -75.084504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.084504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.084504 (E_RNA) where: Base-Base interactions energy: -23.827 where: short stacking energy: -18.589 Base-Backbone interact. energy: -0.105 local terms energy: -51.153089 where: bonds (distance) C4'-P energy: -15.552 bonds (distance) P-C4' energy: -16.221 flat angles C4'-P-C4' energy: -12.515 flat angles P-C4'-P energy: -7.134 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: 2 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -193.071367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.071367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.071367 (E_RNA) where: Base-Base interactions energy: -121.426 where: short stacking energy: -72.408 Base-Backbone interact. energy: -0.165 local terms energy: -71.480397 where: bonds (distance) C4'-P energy: -11.818 bonds (distance) P-C4' energy: -14.014 flat angles C4'-P-C4' energy: -14.834 flat angles P-C4'-P energy: -13.985 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: 2, replica: 6 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -200.993809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.993809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.993809 (E_RNA) where: Base-Base interactions energy: -125.082 where: short stacking energy: -68.693 Base-Backbone interact. energy: -0.059 local terms energy: -75.852752 where: bonds (distance) C4'-P energy: -13.611 bonds (distance) P-C4' energy: -13.943 flat angles C4'-P-C4' energy: -16.041 flat angles P-C4'-P energy: -14.351 tors. eta vs tors. theta energy: -17.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -150.845751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.845751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.845751 (E_RNA) where: Base-Base interactions energy: -83.833 where: short stacking energy: -47.891 Base-Backbone interact. energy: -0.290 local terms energy: -66.722412 where: bonds (distance) C4'-P energy: -14.682 bonds (distance) P-C4' energy: -14.933 flat angles C4'-P-C4' energy: -17.823 flat angles P-C4'-P energy: -9.474 tors. eta vs tors. theta energy: -9.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 396 Temperature: 1.050000 Total energy: -122.111727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.111727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.111727 (E_RNA) where: Base-Base interactions energy: -68.834 where: short stacking energy: -45.406 Base-Backbone interact. energy: -0.929 local terms energy: -52.348983 where: bonds (distance) C4'-P energy: -12.552 bonds (distance) P-C4' energy: -10.114 flat angles C4'-P-C4' energy: -14.701 flat angles P-C4'-P energy: -12.905 tors. eta vs tors. theta energy: -2.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -109.565194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.565194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.565194 (E_RNA) where: Base-Base interactions energy: -40.036 where: short stacking energy: -40.036 Base-Backbone interact. energy: -0.168 local terms energy: -69.361412 where: bonds (distance) C4'-P energy: -14.230 bonds (distance) P-C4' energy: -16.848 flat angles C4'-P-C4' energy: -18.403 flat angles P-C4'-P energy: -9.303 tors. eta vs tors. theta energy: -10.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -88.245974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.245974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.245974 (E_RNA) where: Base-Base interactions energy: -34.953 where: short stacking energy: -35.629 Base-Backbone interact. energy: -0.084 local terms energy: -53.209531 where: bonds (distance) C4'-P energy: -14.869 bonds (distance) P-C4' energy: -11.925 flat angles C4'-P-C4' energy: -14.623 flat angles P-C4'-P energy: -6.530 tors. eta vs tors. theta energy: -5.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -91.782585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.782585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.782585 (E_RNA) where: Base-Base interactions energy: -39.130 where: short stacking energy: -34.708 Base-Backbone interact. energy: -0.298 local terms energy: -52.355470 where: bonds (distance) C4'-P energy: -9.806 bonds (distance) P-C4' energy: -14.145 flat angles C4'-P-C4' energy: -15.640 flat angles P-C4'-P energy: -9.684 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: 8, replica: 3 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -89.958677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.958677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.958677 (E_RNA) where: Base-Base interactions energy: -35.162 where: short stacking energy: -31.924 Base-Backbone interact. energy: -0.710 local terms energy: -54.086872 where: bonds (distance) C4'-P energy: -12.257 bonds (distance) P-C4' energy: -12.676 flat angles C4'-P-C4' energy: -13.629 flat angles P-C4'-P energy: -10.504 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: 9 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -81.411523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.411523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.411523 (E_RNA) where: Base-Base interactions energy: -41.623 where: short stacking energy: -25.847 Base-Backbone interact. energy: -0.116 local terms energy: -39.672689 where: bonds (distance) C4'-P energy: -10.145 bonds (distance) P-C4' energy: -14.145 flat angles C4'-P-C4' energy: -9.203 flat angles P-C4'-P energy: -2.648 tors. eta vs tors. theta energy: -3.532 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: 396 Temperature: 1.350000 Total energy: -78.387547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.387547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.387547 (E_RNA) where: Base-Base interactions energy: -29.161 where: short stacking energy: -28.709 Base-Backbone interact. energy: -0.020 local terms energy: -49.206180 where: bonds (distance) C4'-P energy: -9.502 bonds (distance) P-C4' energy: -12.615 flat angles C4'-P-C4' energy: -8.264 flat angles P-C4'-P energy: -11.178 tors. eta vs tors. theta energy: -7.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -201.950661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.950661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.950661 (E_RNA) where: Base-Base interactions energy: -118.483 where: short stacking energy: -68.994 Base-Backbone interact. energy: -0.021 local terms energy: -83.446690 where: bonds (distance) C4'-P energy: -14.752 bonds (distance) P-C4' energy: -16.837 flat angles C4'-P-C4' energy: -16.771 flat angles P-C4'-P energy: -13.888 tors. eta vs tors. theta energy: -21.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 397 Temperature: 0.950000 Total energy: -199.362282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.362282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.362282 (E_RNA) where: Base-Base interactions energy: -123.590 where: short stacking energy: -76.031 Base-Backbone interact. energy: -0.035 local terms energy: -75.738035 where: bonds (distance) C4'-P energy: -13.030 bonds (distance) P-C4' energy: -18.271 flat angles C4'-P-C4' energy: -14.638 flat angles P-C4'-P energy: -9.444 tors. eta vs tors. theta energy: -20.355 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: 4 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -149.650357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.650357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.650357 (E_RNA) where: Base-Base interactions energy: -80.282 where: short stacking energy: -44.873 Base-Backbone interact. energy: -0.439 local terms energy: -68.929248 where: bonds (distance) C4'-P energy: -17.149 bonds (distance) P-C4' energy: -16.614 flat angles C4'-P-C4' energy: -12.641 flat angles P-C4'-P energy: -8.320 tors. eta vs tors. theta energy: -14.205 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: 10 ===================================== Write number: 397 Temperature: 1.050000 Total energy: -104.038767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.038767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.038767 (E_RNA) where: Base-Base interactions energy: -44.916 where: short stacking energy: -44.584 Base-Backbone interact. energy: -0.081 local terms energy: -59.042184 where: bonds (distance) C4'-P energy: -12.654 bonds (distance) P-C4' energy: -15.760 flat angles C4'-P-C4' energy: -15.413 flat angles P-C4'-P energy: -6.678 tors. eta vs tors. theta energy: -8.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 397 Temperature: 1.100000 Total energy: -122.532488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.532488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.532488 (E_RNA) where: Base-Base interactions energy: -57.877 where: short stacking energy: -48.407 Base-Backbone interact. energy: -0.365 local terms energy: -64.290797 where: bonds (distance) C4'-P energy: -13.445 bonds (distance) P-C4' energy: -15.888 flat angles C4'-P-C4' energy: -16.273 flat angles P-C4'-P energy: -9.886 tors. eta vs tors. theta energy: -8.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -92.802928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.802928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.802928 (E_RNA) where: Base-Base interactions energy: -41.471 where: short stacking energy: -38.147 Base-Backbone interact. energy: 0.928 local terms energy: -52.259919 where: bonds (distance) C4'-P energy: -12.016 bonds (distance) P-C4' energy: -14.731 flat angles C4'-P-C4' energy: -11.818 flat angles P-C4'-P energy: -7.314 tors. eta vs tors. theta energy: -6.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -90.238619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.238619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.238619 (E_RNA) where: Base-Base interactions energy: -45.556 where: short stacking energy: -23.668 Base-Backbone interact. energy: -0.549 local terms energy: -44.134326 where: bonds (distance) C4'-P energy: -13.904 bonds (distance) P-C4' energy: -15.150 flat angles C4'-P-C4' energy: -14.086 flat angles P-C4'-P energy: -1.777 tors. eta vs tors. theta energy: 0.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -79.442548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.442548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.442548 (E_RNA) where: Base-Base interactions energy: -29.615 where: short stacking energy: -21.814 Base-Backbone interact. energy: 0.258 local terms energy: -50.086080 where: bonds (distance) C4'-P energy: -11.920 bonds (distance) P-C4' energy: -8.028 flat angles C4'-P-C4' energy: -14.543 flat angles P-C4'-P energy: -10.255 tors. eta vs tors. theta energy: -5.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -76.809613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.809613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.809613 (E_RNA) where: Base-Base interactions energy: -43.032 where: short stacking energy: -22.880 Base-Backbone interact. energy: 2.351 local terms energy: -36.128804 where: bonds (distance) C4'-P energy: -9.470 bonds (distance) P-C4' energy: -17.267 flat angles C4'-P-C4' energy: -5.553 flat angles P-C4'-P energy: -5.474 tors. eta vs tors. theta energy: 1.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -92.744935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.744935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.744935 (E_RNA) where: Base-Base interactions energy: -42.530 where: short stacking energy: -29.606 Base-Backbone interact. energy: -0.299 local terms energy: -49.916600 where: bonds (distance) C4'-P energy: -12.791 bonds (distance) P-C4' energy: -17.684 flat angles C4'-P-C4' energy: -11.811 flat angles P-C4'-P energy: -5.474 tors. eta vs tors. theta energy: -2.156 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: 1, replica: 6 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -201.889090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.889090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.889090 (E_RNA) where: Base-Base interactions energy: -119.466 where: short stacking energy: -69.948 Base-Backbone interact. energy: -0.025 local terms energy: -82.397919 where: bonds (distance) C4'-P energy: -13.385 bonds (distance) P-C4' energy: -17.731 flat angles C4'-P-C4' energy: -16.408 flat angles P-C4'-P energy: -12.450 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: 2, replica: 2 ===================================== Write number: 398 Temperature: 0.950000 Total energy: -199.974339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.974339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.974339 (E_RNA) where: Base-Base interactions energy: -119.363 where: short stacking energy: -71.507 Base-Backbone interact. energy: -0.962 local terms energy: -79.649275 where: bonds (distance) C4'-P energy: -12.095 bonds (distance) P-C4' energy: -18.220 flat angles C4'-P-C4' energy: -16.333 flat angles P-C4'-P energy: -9.835 tors. eta vs tors. theta energy: -23.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -187.306596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.306596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.306596 (E_RNA) where: Base-Base interactions energy: -115.747 where: short stacking energy: -58.826 Base-Backbone interact. energy: -0.069 local terms energy: -71.490978 where: bonds (distance) C4'-P energy: -14.756 bonds (distance) P-C4' energy: -16.427 flat angles C4'-P-C4' energy: -14.796 flat angles P-C4'-P energy: -9.960 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: 4, replica: 10 ===================================== Write number: 398 Temperature: 1.050000 Total energy: -111.333930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.333930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.333930 (E_RNA) where: Base-Base interactions energy: -55.969 where: short stacking energy: -34.798 Base-Backbone interact. energy: -0.931 local terms energy: -54.434177 where: bonds (distance) C4'-P energy: -13.999 bonds (distance) P-C4' energy: -14.695 flat angles C4'-P-C4' energy: -15.371 flat angles P-C4'-P energy: -5.876 tors. eta vs tors. theta energy: -4.493 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: 7 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -97.587325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.587325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.587325 (E_RNA) where: Base-Base interactions energy: -40.963 where: short stacking energy: -37.851 Base-Backbone interact. energy: 0.999 local terms energy: -57.623383 where: bonds (distance) C4'-P energy: -13.660 bonds (distance) P-C4' energy: -16.381 flat angles C4'-P-C4' energy: -11.831 flat angles P-C4'-P energy: -8.152 tors. eta vs tors. theta energy: -7.599 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: 1 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -89.504536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.504536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.504536 (E_RNA) where: Base-Base interactions energy: -31.753 where: short stacking energy: -30.702 Base-Backbone interact. energy: -0.162 local terms energy: -57.590284 where: bonds (distance) C4'-P energy: -14.147 bonds (distance) P-C4' energy: -17.069 flat angles C4'-P-C4' energy: -12.800 flat angles P-C4'-P energy: -9.756 tors. eta vs tors. theta energy: -3.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -94.853227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.853227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.853227 (E_RNA) where: Base-Base interactions energy: -46.413 where: short stacking energy: -35.614 Base-Backbone interact. energy: -0.015 local terms energy: -48.425507 where: bonds (distance) C4'-P energy: -11.548 bonds (distance) P-C4' energy: -16.258 flat angles C4'-P-C4' energy: -9.663 flat angles P-C4'-P energy: -7.526 tors. eta vs tors. theta energy: -3.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -78.525581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.525581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.525581 (E_RNA) where: Base-Base interactions energy: -31.240 where: short stacking energy: -23.163 Base-Backbone interact. energy: -0.094 local terms energy: -47.191727 where: bonds (distance) C4'-P energy: -11.816 bonds (distance) P-C4' energy: -14.897 flat angles C4'-P-C4' energy: -13.580 flat angles P-C4'-P energy: -7.113 tors. eta vs tors. theta energy: 0.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -88.234470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.234470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.234470 (E_RNA) where: Base-Base interactions energy: -54.634 where: short stacking energy: -33.895 Base-Backbone interact. energy: 0.648 local terms energy: -34.247968 where: bonds (distance) C4'-P energy: -11.399 bonds (distance) P-C4' energy: -16.386 flat angles C4'-P-C4' energy: -7.069 flat angles P-C4'-P energy: -1.949 tors. eta vs tors. theta energy: 2.555 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: 9 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -71.043368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.043368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.043368 (E_RNA) where: Base-Base interactions energy: -26.160 where: short stacking energy: -26.160 Base-Backbone interact. energy: 5.677 local terms energy: -50.561195 where: bonds (distance) C4'-P energy: -12.285 bonds (distance) P-C4' energy: -16.411 flat angles C4'-P-C4' energy: -11.668 flat angles P-C4'-P energy: -8.844 tors. eta vs tors. theta energy: -1.354 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: 1, replica: 6 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -202.576754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.576754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.576754 (E_RNA) where: Base-Base interactions energy: -122.678 where: short stacking energy: -70.708 Base-Backbone interact. energy: -0.765 local terms energy: -79.133337 where: bonds (distance) C4'-P energy: -14.971 bonds (distance) P-C4' energy: -15.957 flat angles C4'-P-C4' energy: -17.682 flat angles P-C4'-P energy: -9.313 tors. eta vs tors. theta energy: -21.210 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: 4 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -185.899045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.899045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.899045 (E_RNA) where: Base-Base interactions energy: -114.459 where: short stacking energy: -63.547 Base-Backbone interact. energy: -0.871 local terms energy: -70.568285 where: bonds (distance) C4'-P energy: -10.224 bonds (distance) P-C4' energy: -16.671 flat angles C4'-P-C4' energy: -18.493 flat angles P-C4'-P energy: -9.124 tors. eta vs tors. theta energy: -16.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -185.782442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.782442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.782442 (E_RNA) where: Base-Base interactions energy: -114.655 where: short stacking energy: -64.024 Base-Backbone interact. energy: 0.010 local terms energy: -71.137360 where: bonds (distance) C4'-P energy: -13.358 bonds (distance) P-C4' energy: -15.227 flat angles C4'-P-C4' energy: -17.029 flat angles P-C4'-P energy: -8.353 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: 4, replica: 7 ===================================== Write number: 399 Temperature: 1.050000 Total energy: -101.492749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.492749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.492749 (E_RNA) where: Base-Base interactions energy: -43.940 where: short stacking energy: -43.940 Base-Backbone interact. energy: -0.051 local terms energy: -57.502002 where: bonds (distance) C4'-P energy: -14.326 bonds (distance) P-C4' energy: -16.790 flat angles C4'-P-C4' energy: -13.956 flat angles P-C4'-P energy: -8.309 tors. eta vs tors. theta energy: -4.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 399 Temperature: 1.100000 Total energy: -92.899077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.899077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.899077 (E_RNA) where: Base-Base interactions energy: -35.071 where: short stacking energy: -25.955 Base-Backbone interact. energy: -0.256 local terms energy: -57.572131 where: bonds (distance) C4'-P energy: -14.325 bonds (distance) P-C4' energy: -11.800 flat angles C4'-P-C4' energy: -13.043 flat angles P-C4'-P energy: -13.710 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: 6, replica: 3 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -104.633477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.633477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.633477 (E_RNA) where: Base-Base interactions energy: -51.631 where: short stacking energy: -36.287 Base-Backbone interact. energy: -0.195 local terms energy: -52.807416 where: bonds (distance) C4'-P energy: -8.111 bonds (distance) P-C4' energy: -14.582 flat angles C4'-P-C4' energy: -14.510 flat angles P-C4'-P energy: -9.856 tors. eta vs tors. theta energy: -5.748 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: 1 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -90.347250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.347250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.347250 (E_RNA) where: Base-Base interactions energy: -37.528 where: short stacking energy: -17.334 Base-Backbone interact. energy: -0.951 local terms energy: -51.869144 where: bonds (distance) C4'-P energy: -14.629 bonds (distance) P-C4' energy: -15.025 flat angles C4'-P-C4' energy: -10.503 flat angles P-C4'-P energy: -11.672 tors. eta vs tors. theta energy: -0.039 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: 8, replica: 8 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -81.447567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.447567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.447567 (E_RNA) where: Base-Base interactions energy: -36.287 where: short stacking energy: -26.114 Base-Backbone interact. energy: 0.377 local terms energy: -45.537182 where: bonds (distance) C4'-P energy: -14.558 bonds (distance) P-C4' energy: -14.347 flat angles C4'-P-C4' energy: -12.367 flat angles P-C4'-P energy: -7.183 tors. eta vs tors. theta energy: 2.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -74.241215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.241215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.241215 (E_RNA) where: Base-Base interactions energy: -29.438 where: short stacking energy: -29.438 Base-Backbone interact. energy: 0.078 local terms energy: -44.880646 where: bonds (distance) C4'-P energy: -10.012 bonds (distance) P-C4' energy: -12.967 flat angles C4'-P-C4' energy: -8.776 flat angles P-C4'-P energy: -11.025 tors. eta vs tors. theta energy: -2.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -75.230703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.230703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.230703 (E_RNA) where: Base-Base interactions energy: -18.429 where: short stacking energy: -18.325 Base-Backbone interact. energy: -0.156 local terms energy: -56.646235 where: bonds (distance) C4'-P energy: -16.343 bonds (distance) P-C4' energy: -13.710 flat angles C4'-P-C4' energy: -15.061 flat angles P-C4'-P energy: -9.797 tors. eta vs tors. theta energy: -1.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -191.414288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.414288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.414288 (E_RNA) where: Base-Base interactions energy: -115.018 where: short stacking energy: -63.427 Base-Backbone interact. energy: -0.095 local terms energy: -76.302106 where: bonds (distance) C4'-P energy: -14.852 bonds (distance) P-C4' energy: -17.087 flat angles C4'-P-C4' energy: -17.079 flat angles P-C4'-P energy: -7.966 tors. eta vs tors. theta energy: -19.318 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: 6 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -191.576569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.576569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.576569 (E_RNA) where: Base-Base interactions energy: -115.587 where: short stacking energy: -67.720 Base-Backbone interact. energy: -0.024 local terms energy: -75.964698 where: bonds (distance) C4'-P energy: -15.403 bonds (distance) P-C4' energy: -13.468 flat angles C4'-P-C4' energy: -15.870 flat angles P-C4'-P energy: -13.054 tors. eta vs tors. theta energy: -18.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -191.821251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.821251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.821251 (E_RNA) where: Base-Base interactions energy: -115.868 where: short stacking energy: -59.017 Base-Backbone interact. energy: -0.384 local terms energy: -75.569222 where: bonds (distance) C4'-P energy: -13.677 bonds (distance) P-C4' energy: -13.541 flat angles C4'-P-C4' energy: -17.558 flat angles P-C4'-P energy: -12.204 tors. eta vs tors. theta energy: -18.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -117.064808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.064808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.064808 (E_RNA) where: Base-Base interactions energy: -55.567 where: short stacking energy: -49.025 Base-Backbone interact. energy: -0.089 local terms energy: -61.408083 where: bonds (distance) C4'-P energy: -10.137 bonds (distance) P-C4' energy: -15.938 flat angles C4'-P-C4' energy: -16.259 flat angles P-C4'-P energy: -8.886 tors. eta vs tors. theta energy: -10.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 400 Temperature: 1.100000 Total energy: -133.662605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.662605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.662605 (E_RNA) where: Base-Base interactions energy: -77.944 where: short stacking energy: -35.002 Base-Backbone interact. energy: 0.504 local terms energy: -56.222546 where: bonds (distance) C4'-P energy: -13.548 bonds (distance) P-C4' energy: -14.355 flat angles C4'-P-C4' energy: -12.691 flat angles P-C4'-P energy: -8.975 tors. eta vs tors. theta energy: -6.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -94.771357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.771357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.771357 (E_RNA) where: Base-Base interactions energy: -37.041 where: short stacking energy: -37.041 Base-Backbone interact. energy: -0.180 local terms energy: -57.550045 where: bonds (distance) C4'-P energy: -8.865 bonds (distance) P-C4' energy: -15.741 flat angles C4'-P-C4' energy: -13.222 flat angles P-C4'-P energy: -9.378 tors. eta vs tors. theta energy: -10.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 400 Temperature: 1.200000 Total energy: -89.989413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.989413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.989413 (E_RNA) where: Base-Base interactions energy: -31.183 where: short stacking energy: -31.183 Base-Backbone interact. energy: -0.142 local terms energy: -58.664181 where: bonds (distance) C4'-P energy: -14.450 bonds (distance) P-C4' energy: -14.232 flat angles C4'-P-C4' energy: -15.411 flat angles P-C4'-P energy: -9.013 tors. eta vs tors. theta energy: -5.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -81.275456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.275456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.275456 (E_RNA) where: Base-Base interactions energy: -39.175 where: short stacking energy: -28.779 Base-Backbone interact. energy: -0.083 local terms energy: -42.017895 where: bonds (distance) C4'-P energy: -8.771 bonds (distance) P-C4' energy: -14.437 flat angles C4'-P-C4' energy: -9.167 flat angles P-C4'-P energy: -6.665 tors. eta vs tors. theta energy: -2.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -89.340869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.340869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.340869 (E_RNA) where: Base-Base interactions energy: -34.034 where: short stacking energy: -34.034 Base-Backbone interact. energy: -0.005 local terms energy: -55.301092 where: bonds (distance) C4'-P energy: -15.380 bonds (distance) P-C4' energy: -11.572 flat angles C4'-P-C4' energy: -11.065 flat angles P-C4'-P energy: -7.823 tors. eta vs tors. theta energy: -9.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -80.003775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.003775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.003775 (E_RNA) where: Base-Base interactions energy: -27.247 where: short stacking energy: -25.392 Base-Backbone interact. energy: -0.712 local terms energy: -52.044222 where: bonds (distance) C4'-P energy: -12.700 bonds (distance) P-C4' energy: -16.166 flat angles C4'-P-C4' energy: -10.659 flat angles P-C4'-P energy: -8.977 tors. eta vs tors. theta energy: -3.543 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: 4 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -188.608307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.608307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.608307 (E_RNA) where: Base-Base interactions energy: -115.003 where: short stacking energy: -61.098 Base-Backbone interact. energy: -0.017 local terms energy: -73.588827 where: bonds (distance) C4'-P energy: -14.752 bonds (distance) P-C4' energy: -15.266 flat angles C4'-P-C4' energy: -16.977 flat angles P-C4'-P energy: -9.822 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: 2, replica: 2 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -201.649657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.649657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.649657 (E_RNA) where: Base-Base interactions energy: -116.312 where: short stacking energy: -68.591 Base-Backbone interact. energy: -0.174 local terms energy: -85.162916 where: bonds (distance) C4'-P energy: -14.508 bonds (distance) P-C4' energy: -16.724 flat angles C4'-P-C4' energy: -16.277 flat angles P-C4'-P energy: -12.932 tors. eta vs tors. theta energy: -24.723 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: 6 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -188.962860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.962860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.962860 (E_RNA) where: Base-Base interactions energy: -115.685 where: short stacking energy: -62.768 Base-Backbone interact. energy: -0.085 local terms energy: -73.192822 where: bonds (distance) C4'-P energy: -12.698 bonds (distance) P-C4' energy: -13.059 flat angles C4'-P-C4' energy: -17.065 flat angles P-C4'-P energy: -9.088 tors. eta vs tors. theta energy: -21.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 401 Temperature: 1.050000 Total energy: -119.917772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.917772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.917772 (E_RNA) where: Base-Base interactions energy: -62.762 where: short stacking energy: -36.491 Base-Backbone interact. energy: -0.092 local terms energy: -57.063543 where: bonds (distance) C4'-P energy: -17.327 bonds (distance) P-C4' energy: -17.059 flat angles C4'-P-C4' energy: -11.372 flat angles P-C4'-P energy: -5.220 tors. eta vs tors. theta energy: -6.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 401 Temperature: 1.100000 Total energy: -106.781893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.781893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.781893 (E_RNA) where: Base-Base interactions energy: -53.328 where: short stacking energy: -34.207 Base-Backbone interact. energy: -0.046 local terms energy: -53.408107 where: bonds (distance) C4'-P energy: -15.531 bonds (distance) P-C4' energy: -13.267 flat angles C4'-P-C4' energy: -11.862 flat angles P-C4'-P energy: -7.989 tors. eta vs tors. theta energy: -4.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -94.274064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.274064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.274064 (E_RNA) where: Base-Base interactions energy: -40.514 where: short stacking energy: -30.609 Base-Backbone interact. energy: -0.445 local terms energy: -53.314936 where: bonds (distance) C4'-P energy: -13.742 bonds (distance) P-C4' energy: -12.931 flat angles C4'-P-C4' energy: -12.324 flat angles P-C4'-P energy: -4.211 tors. eta vs tors. theta energy: -10.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -87.465345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.465345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.465345 (E_RNA) where: Base-Base interactions energy: -31.063 where: short stacking energy: -25.503 Base-Backbone interact. energy: -0.112 local terms energy: -56.290486 where: bonds (distance) C4'-P energy: -17.157 bonds (distance) P-C4' energy: -15.473 flat angles C4'-P-C4' energy: -14.002 flat angles P-C4'-P energy: -8.318 tors. eta vs tors. theta energy: -1.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -80.921570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.921570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.921570 (E_RNA) where: Base-Base interactions energy: -26.234 where: short stacking energy: -20.759 Base-Backbone interact. energy: -0.123 local terms energy: -54.564543 where: bonds (distance) C4'-P energy: -16.094 bonds (distance) P-C4' energy: -14.613 flat angles C4'-P-C4' energy: -11.236 flat angles P-C4'-P energy: -10.494 tors. eta vs tors. theta energy: -2.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -82.764134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.764134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.764134 (E_RNA) where: Base-Base interactions energy: -32.664 where: short stacking energy: -29.800 Base-Backbone interact. energy: -0.118 local terms energy: -49.982109 where: bonds (distance) C4'-P energy: -13.312 bonds (distance) P-C4' energy: -8.247 flat angles C4'-P-C4' energy: -12.675 flat angles P-C4'-P energy: -11.878 tors. eta vs tors. theta energy: -3.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -79.118690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.118690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.118690 (E_RNA) where: Base-Base interactions energy: -29.172 where: short stacking energy: -27.664 Base-Backbone interact. energy: -0.473 local terms energy: -49.474422 where: bonds (distance) C4'-P energy: -9.531 bonds (distance) P-C4' energy: -16.531 flat angles C4'-P-C4' energy: -13.405 flat angles P-C4'-P energy: -8.970 tors. eta vs tors. theta energy: -1.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -202.039174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.039174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.039174 (E_RNA) where: Base-Base interactions energy: -126.832 where: short stacking energy: -69.843 Base-Backbone interact. energy: -0.692 local terms energy: -74.514709 where: bonds (distance) C4'-P energy: -14.726 bonds (distance) P-C4' energy: -15.716 flat angles C4'-P-C4' energy: -14.759 flat angles P-C4'-P energy: -11.838 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: 4 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -180.213104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.213104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.213104 (E_RNA) where: Base-Base interactions energy: -102.359 where: short stacking energy: -57.375 Base-Backbone interact. energy: -0.109 local terms energy: -77.745127 where: bonds (distance) C4'-P energy: -16.658 bonds (distance) P-C4' energy: -17.752 flat angles C4'-P-C4' energy: -17.211 flat angles P-C4'-P energy: -9.103 tors. eta vs tors. theta energy: -17.021 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: 6 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -180.159681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.159681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.159681 (E_RNA) where: Base-Base interactions energy: -107.941 where: short stacking energy: -53.198 Base-Backbone interact. energy: -0.004 local terms energy: -72.214498 where: bonds (distance) C4'-P energy: -14.380 bonds (distance) P-C4' energy: -14.610 flat angles C4'-P-C4' energy: -14.320 flat angles P-C4'-P energy: -12.360 tors. eta vs tors. theta energy: -16.544 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: 4, replica: 3 ===================================== Write number: 402 Temperature: 1.050000 Total energy: -121.059793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.059793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.059793 (E_RNA) where: Base-Base interactions energy: -56.321 where: short stacking energy: -44.410 Base-Backbone interact. energy: -0.754 local terms energy: -63.984491 where: bonds (distance) C4'-P energy: -14.429 bonds (distance) P-C4' energy: -16.095 flat angles C4'-P-C4' energy: -13.149 flat angles P-C4'-P energy: -10.829 tors. eta vs tors. theta energy: -9.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -114.380796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.380796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.380796 (E_RNA) where: Base-Base interactions energy: -50.515 where: short stacking energy: -40.452 Base-Backbone interact. energy: 0.035 local terms energy: -63.901221 where: bonds (distance) C4'-P energy: -15.164 bonds (distance) P-C4' energy: -16.058 flat angles C4'-P-C4' energy: -15.105 flat angles P-C4'-P energy: -7.608 tors. eta vs tors. theta energy: -9.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -104.011640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.011640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.011640 (E_RNA) where: Base-Base interactions energy: -49.615 where: short stacking energy: -35.938 Base-Backbone interact. energy: -0.127 local terms energy: -54.269750 where: bonds (distance) C4'-P energy: -13.788 bonds (distance) P-C4' energy: -14.550 flat angles C4'-P-C4' energy: -8.945 flat angles P-C4'-P energy: -7.970 tors. eta vs tors. theta energy: -9.017 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: 9 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -86.300967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.300967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.300967 (E_RNA) where: Base-Base interactions energy: -34.910 where: short stacking energy: -31.964 Base-Backbone interact. energy: -0.325 local terms energy: -51.065813 where: bonds (distance) C4'-P energy: -9.974 bonds (distance) P-C4' energy: -16.382 flat angles C4'-P-C4' energy: -14.780 flat angles P-C4'-P energy: -8.266 tors. eta vs tors. theta energy: -1.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -81.240588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.240588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.240588 (E_RNA) where: Base-Base interactions energy: -26.483 where: short stacking energy: -26.683 Base-Backbone interact. energy: -0.801 local terms energy: -53.955902 where: bonds (distance) C4'-P energy: -13.464 bonds (distance) P-C4' energy: -16.209 flat angles C4'-P-C4' energy: -13.036 flat angles P-C4'-P energy: -8.467 tors. eta vs tors. theta energy: -2.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -87.120865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.120865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.120865 (E_RNA) where: Base-Base interactions energy: -36.783 where: short stacking energy: -35.897 Base-Backbone interact. energy: -0.208 local terms energy: -50.129745 where: bonds (distance) C4'-P energy: -9.303 bonds (distance) P-C4' energy: -12.705 flat angles C4'-P-C4' energy: -9.786 flat angles P-C4'-P energy: -9.765 tors. eta vs tors. theta energy: -8.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -82.546191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.546191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.546191 (E_RNA) where: Base-Base interactions energy: -30.366 where: short stacking energy: -30.366 Base-Backbone interact. energy: -0.010 local terms energy: -52.170808 where: bonds (distance) C4'-P energy: -11.963 bonds (distance) P-C4' energy: -11.353 flat angles C4'-P-C4' energy: -13.533 flat angles P-C4'-P energy: -7.977 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: 2 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -196.800728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.800728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.800728 (E_RNA) where: Base-Base interactions energy: -119.968 where: short stacking energy: -72.602 Base-Backbone interact. energy: -0.006 local terms energy: -76.826885 where: bonds (distance) C4'-P energy: -16.397 bonds (distance) P-C4' energy: -13.709 flat angles C4'-P-C4' energy: -17.186 flat angles P-C4'-P energy: -8.770 tors. eta vs tors. theta energy: -20.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 403 Temperature: 0.950000 Total energy: -193.800527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.800527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.800527 (E_RNA) where: Base-Base interactions energy: -113.484 where: short stacking energy: -59.722 Base-Backbone interact. energy: -0.309 local terms energy: -80.007262 where: bonds (distance) C4'-P energy: -17.833 bonds (distance) P-C4' energy: -14.142 flat angles C4'-P-C4' energy: -15.925 flat angles P-C4'-P energy: -11.626 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: 3, replica: 6 ===================================== Write number: 403 Temperature: 1.000000 Total energy: -166.832344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.832344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.832344 (E_RNA) where: Base-Base interactions energy: -105.125 where: short stacking energy: -53.200 Base-Backbone interact. energy: -0.000 local terms energy: -61.706526 where: bonds (distance) C4'-P energy: -12.553 bonds (distance) P-C4' energy: -13.121 flat angles C4'-P-C4' energy: -13.409 flat angles P-C4'-P energy: -10.253 tors. eta vs tors. theta energy: -12.371 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: 7 ===================================== Write number: 403 Temperature: 1.050000 Total energy: -105.602088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.602088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.602088 (E_RNA) where: Base-Base interactions energy: -42.899 where: short stacking energy: -34.693 Base-Backbone interact. energy: -0.320 local terms energy: -62.382380 where: bonds (distance) C4'-P energy: -12.894 bonds (distance) P-C4' energy: -16.914 flat angles C4'-P-C4' energy: -15.243 flat angles P-C4'-P energy: -8.214 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: 5, replica: 3 ===================================== Write number: 403 Temperature: 1.100000 Total energy: -115.508578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.508578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.508578 (E_RNA) where: Base-Base interactions energy: -49.661 where: short stacking energy: -40.250 Base-Backbone interact. energy: -0.051 local terms energy: -65.796582 where: bonds (distance) C4'-P energy: -12.332 bonds (distance) P-C4' energy: -16.188 flat angles C4'-P-C4' energy: -12.257 flat angles P-C4'-P energy: -12.332 tors. eta vs tors. theta energy: -12.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -95.891248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.891248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.891248 (E_RNA) where: Base-Base interactions energy: -38.474 where: short stacking energy: -37.961 Base-Backbone interact. energy: -0.007 local terms energy: -57.410475 where: bonds (distance) C4'-P energy: -13.603 bonds (distance) P-C4' energy: -14.413 flat angles C4'-P-C4' energy: -10.217 flat angles P-C4'-P energy: -11.748 tors. eta vs tors. theta energy: -7.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -92.226834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.226834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.226834 (E_RNA) where: Base-Base interactions energy: -45.274 where: short stacking energy: -27.910 Base-Backbone interact. energy: -0.135 local terms energy: -46.817059 where: bonds (distance) C4'-P energy: -17.245 bonds (distance) P-C4' energy: -9.955 flat angles C4'-P-C4' energy: -8.588 flat angles P-C4'-P energy: -7.307 tors. eta vs tors. theta energy: -3.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -90.900780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.900780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.900780 (E_RNA) where: Base-Base interactions energy: -37.515 where: short stacking energy: -37.515 Base-Backbone interact. energy: -0.327 local terms energy: -53.057961 where: bonds (distance) C4'-P energy: -15.295 bonds (distance) P-C4' energy: -8.037 flat angles C4'-P-C4' energy: -15.421 flat angles P-C4'-P energy: -11.098 tors. eta vs tors. theta energy: -3.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -79.124770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.124770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.124770 (E_RNA) where: Base-Base interactions energy: -23.353 where: short stacking energy: -23.353 Base-Backbone interact. energy: -0.084 local terms energy: -55.686936 where: bonds (distance) C4'-P energy: -14.983 bonds (distance) P-C4' energy: -12.307 flat angles C4'-P-C4' energy: -14.873 flat angles P-C4'-P energy: -11.730 tors. eta vs tors. theta energy: -1.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -71.330265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.330265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.330265 (E_RNA) where: Base-Base interactions energy: -24.444 where: short stacking energy: -19.654 Base-Backbone interact. energy: 1.110 local terms energy: -47.996688 where: bonds (distance) C4'-P energy: -13.374 bonds (distance) P-C4' energy: -15.308 flat angles C4'-P-C4' energy: -15.337 flat angles P-C4'-P energy: -1.752 tors. eta vs tors. theta energy: -2.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -199.698098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.698098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.698098 (E_RNA) where: Base-Base interactions energy: -121.990 where: short stacking energy: -72.760 Base-Backbone interact. energy: -0.158 local terms energy: -77.550314 where: bonds (distance) C4'-P energy: -12.727 bonds (distance) P-C4' energy: -14.299 flat angles C4'-P-C4' energy: -18.359 flat angles P-C4'-P energy: -11.758 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: 2, replica: 4 ===================================== Write number: 404 Temperature: 0.950000 Total energy: -187.717263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.717263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.717263 (E_RNA) where: Base-Base interactions energy: -116.395 where: short stacking energy: -64.577 Base-Backbone interact. energy: 0.021 local terms energy: -71.342966 where: bonds (distance) C4'-P energy: -15.820 bonds (distance) P-C4' energy: -11.572 flat angles C4'-P-C4' energy: -16.957 flat angles P-C4'-P energy: -12.115 tors. eta vs tors. theta energy: -14.879 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: 6 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -168.712490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.712490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.712490 (E_RNA) where: Base-Base interactions energy: -103.064 where: short stacking energy: -48.426 Base-Backbone interact. energy: -1.093 local terms energy: -64.555910 where: bonds (distance) C4'-P energy: -10.746 bonds (distance) P-C4' energy: -13.701 flat angles C4'-P-C4' energy: -15.793 flat angles P-C4'-P energy: -9.306 tors. eta vs tors. theta energy: -15.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -115.456165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.456165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.456165 (E_RNA) where: Base-Base interactions energy: -54.785 where: short stacking energy: -29.603 Base-Backbone interact. energy: -0.154 local terms energy: -60.517704 where: bonds (distance) C4'-P energy: -13.514 bonds (distance) P-C4' energy: -16.178 flat angles C4'-P-C4' energy: -14.087 flat angles P-C4'-P energy: -11.334 tors. eta vs tors. theta energy: -5.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -121.113396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.113396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.113396 (E_RNA) where: Base-Base interactions energy: -54.505 where: short stacking energy: -40.409 Base-Backbone interact. energy: -0.183 local terms energy: -66.425820 where: bonds (distance) C4'-P energy: -15.730 bonds (distance) P-C4' energy: -14.370 flat angles C4'-P-C4' energy: -15.991 flat angles P-C4'-P energy: -8.187 tors. eta vs tors. theta energy: -12.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -94.376743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.376743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.376743 (E_RNA) where: Base-Base interactions energy: -38.778 where: short stacking energy: -37.529 Base-Backbone interact. energy: 0.082 local terms energy: -55.680549 where: bonds (distance) C4'-P energy: -12.778 bonds (distance) P-C4' energy: -13.852 flat angles C4'-P-C4' energy: -10.465 flat angles P-C4'-P energy: -7.435 tors. eta vs tors. theta energy: -11.149 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: 10 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -95.041334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.041334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.041334 (E_RNA) where: Base-Base interactions energy: -46.306 where: short stacking energy: -39.850 Base-Backbone interact. energy: -0.065 local terms energy: -48.670439 where: bonds (distance) C4'-P energy: -15.622 bonds (distance) P-C4' energy: -10.522 flat angles C4'-P-C4' energy: -10.994 flat angles P-C4'-P energy: -2.695 tors. eta vs tors. theta energy: -8.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -102.526111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.526111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.526111 (E_RNA) where: Base-Base interactions energy: -38.123 where: short stacking energy: -37.812 Base-Backbone interact. energy: -0.019 local terms energy: -64.384481 where: bonds (distance) C4'-P energy: -14.669 bonds (distance) P-C4' energy: -16.955 flat angles C4'-P-C4' energy: -14.885 flat angles P-C4'-P energy: -12.713 tors. eta vs tors. theta energy: -5.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -87.822733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.822733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.822733 (E_RNA) where: Base-Base interactions energy: -44.232 where: short stacking energy: -25.205 Base-Backbone interact. energy: -0.708 local terms energy: -42.882906 where: bonds (distance) C4'-P energy: -9.572 bonds (distance) P-C4' energy: -14.774 flat angles C4'-P-C4' energy: -13.808 flat angles P-C4'-P energy: -6.115 tors. eta vs tors. theta energy: 1.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -72.538578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.538578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.538578 (E_RNA) where: Base-Base interactions energy: -33.644 where: short stacking energy: -29.511 Base-Backbone interact. energy: -0.250 local terms energy: -38.644829 where: bonds (distance) C4'-P energy: -8.099 bonds (distance) P-C4' energy: -13.526 flat angles C4'-P-C4' energy: -8.801 flat angles P-C4'-P energy: -5.516 tors. eta vs tors. theta energy: -2.703 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: 2 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -194.961158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.961158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.961158 (E_RNA) where: Base-Base interactions energy: -117.056 where: short stacking energy: -70.524 Base-Backbone interact. energy: -0.040 local terms energy: -77.865109 where: bonds (distance) C4'-P energy: -16.645 bonds (distance) P-C4' energy: -11.983 flat angles C4'-P-C4' energy: -15.923 flat angles P-C4'-P energy: -13.432 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: 2, replica: 6 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -170.347810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.347810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.347810 (E_RNA) where: Base-Base interactions energy: -106.317 where: short stacking energy: -57.680 Base-Backbone interact. energy: -0.046 local terms energy: -63.984603 where: bonds (distance) C4'-P energy: -12.390 bonds (distance) P-C4' energy: -12.749 flat angles C4'-P-C4' energy: -13.844 flat angles P-C4'-P energy: -8.980 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: 3, replica: 4 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -189.047571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.047571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.047571 (E_RNA) where: Base-Base interactions energy: -115.667 where: short stacking energy: -69.328 Base-Backbone interact. energy: -0.027 local terms energy: -73.353551 where: bonds (distance) C4'-P energy: -14.078 bonds (distance) P-C4' energy: -14.848 flat angles C4'-P-C4' energy: -18.373 flat angles P-C4'-P energy: -10.865 tors. eta vs tors. theta energy: -15.189 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: 7 ===================================== Write number: 405 Temperature: 1.050000 Total energy: -163.483834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.483834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.483834 (E_RNA) where: Base-Base interactions energy: -103.510 where: short stacking energy: -53.359 Base-Backbone interact. energy: 0.491 local terms energy: -60.465314 where: bonds (distance) C4'-P energy: -11.406 bonds (distance) P-C4' energy: -11.815 flat angles C4'-P-C4' energy: -13.924 flat angles P-C4'-P energy: -10.439 tors. eta vs tors. theta energy: -12.881 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: 3 ===================================== Write number: 405 Temperature: 1.100000 Total energy: -128.988441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.988441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.988441 (E_RNA) where: Base-Base interactions energy: -64.057 where: short stacking energy: -40.598 Base-Backbone interact. energy: -0.806 local terms energy: -64.125306 where: bonds (distance) C4'-P energy: -13.623 bonds (distance) P-C4' energy: -14.335 flat angles C4'-P-C4' energy: -16.719 flat angles P-C4'-P energy: -11.678 tors. eta vs tors. theta energy: -7.770 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: 10 ===================================== Write number: 405 Temperature: 1.150000 Total energy: -95.348697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.348697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.348697 (E_RNA) where: Base-Base interactions energy: -45.464 where: short stacking energy: -33.168 Base-Backbone interact. energy: -0.514 local terms energy: -49.369701 where: bonds (distance) C4'-P energy: -13.793 bonds (distance) P-C4' energy: -13.240 flat angles C4'-P-C4' energy: -9.726 flat angles P-C4'-P energy: -6.612 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: 7, replica: 9 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -84.452031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.452031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.452031 (E_RNA) where: Base-Base interactions energy: -34.535 where: short stacking energy: -33.195 Base-Backbone interact. energy: -0.649 local terms energy: -49.267714 where: bonds (distance) C4'-P energy: -9.809 bonds (distance) P-C4' energy: -13.786 flat angles C4'-P-C4' energy: -12.872 flat angles P-C4'-P energy: -4.676 tors. eta vs tors. theta energy: -8.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -82.446492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.446492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.446492 (E_RNA) where: Base-Base interactions energy: -35.984 where: short stacking energy: -33.773 Base-Backbone interact. energy: -0.242 local terms energy: -46.220550 where: bonds (distance) C4'-P energy: -13.594 bonds (distance) P-C4' energy: -10.993 flat angles C4'-P-C4' energy: -13.156 flat angles P-C4'-P energy: -6.730 tors. eta vs tors. theta energy: -1.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -81.018388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.018388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.018388 (E_RNA) where: Base-Base interactions energy: -34.470 where: short stacking energy: -27.054 Base-Backbone interact. energy: 3.842 local terms energy: -50.390221 where: bonds (distance) C4'-P energy: -15.387 bonds (distance) P-C4' energy: -12.922 flat angles C4'-P-C4' energy: -10.253 flat angles P-C4'-P energy: -7.408 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: 5 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -78.672966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.672966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.672966 (E_RNA) where: Base-Base interactions energy: -33.534 where: short stacking energy: -20.918 Base-Backbone interact. energy: -0.174 local terms energy: -44.964505 where: bonds (distance) C4'-P energy: -11.036 bonds (distance) P-C4' energy: -8.978 flat angles C4'-P-C4' energy: -14.774 flat angles P-C4'-P energy: -7.422 tors. eta vs tors. theta energy: -2.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -195.017257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.017257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.017257 (E_RNA) where: Base-Base interactions energy: -116.101 where: short stacking energy: -70.480 Base-Backbone interact. energy: -0.027 local terms energy: -78.890144 where: bonds (distance) C4'-P energy: -16.271 bonds (distance) P-C4' energy: -14.271 flat angles C4'-P-C4' energy: -18.003 flat angles P-C4'-P energy: -10.516 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: 6 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -172.402334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.402334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.402334 (E_RNA) where: Base-Base interactions energy: -104.550 where: short stacking energy: -55.974 Base-Backbone interact. energy: -0.090 local terms energy: -67.762110 where: bonds (distance) C4'-P energy: -12.824 bonds (distance) P-C4' energy: -9.504 flat angles C4'-P-C4' energy: -15.529 flat angles P-C4'-P energy: -13.557 tors. eta vs tors. theta energy: -16.348 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: 4 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -170.196763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.196763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.196763 (E_RNA) where: Base-Base interactions energy: -99.961 where: short stacking energy: -56.266 Base-Backbone interact. energy: -0.929 local terms energy: -69.306509 where: bonds (distance) C4'-P energy: -11.750 bonds (distance) P-C4' energy: -13.988 flat angles C4'-P-C4' energy: -14.837 flat angles P-C4'-P energy: -11.298 tors. eta vs tors. theta energy: -17.433 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: 4, replica: 7 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -182.831174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.831174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.831174 (E_RNA) where: Base-Base interactions energy: -119.208 where: short stacking energy: -59.495 Base-Backbone interact. energy: -0.129 local terms energy: -63.494393 where: bonds (distance) C4'-P energy: -14.247 bonds (distance) P-C4' energy: -12.460 flat angles C4'-P-C4' energy: -13.448 flat angles P-C4'-P energy: -6.742 tors. eta vs tors. theta energy: -16.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 406 Temperature: 1.100000 Total energy: -105.419540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.419540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.419540 (E_RNA) where: Base-Base interactions energy: -47.226 where: short stacking energy: -43.986 Base-Backbone interact. energy: -0.155 local terms energy: -58.038097 where: bonds (distance) C4'-P energy: -18.197 bonds (distance) P-C4' energy: -12.484 flat angles C4'-P-C4' energy: -10.207 flat angles P-C4'-P energy: -7.785 tors. eta vs tors. theta energy: -9.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -105.636222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.636222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.636222 (E_RNA) where: Base-Base interactions energy: -43.804 where: short stacking energy: -43.804 Base-Backbone interact. energy: -0.047 local terms energy: -61.784853 where: bonds (distance) C4'-P energy: -14.058 bonds (distance) P-C4' energy: -13.596 flat angles C4'-P-C4' energy: -12.967 flat angles P-C4'-P energy: -6.093 tors. eta vs tors. theta energy: -15.071 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: 1 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -90.053597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.053597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.053597 (E_RNA) where: Base-Base interactions energy: -36.251 where: short stacking energy: -33.561 Base-Backbone interact. energy: -0.659 local terms energy: -53.143087 where: bonds (distance) C4'-P energy: -10.296 bonds (distance) P-C4' energy: -17.255 flat angles C4'-P-C4' energy: -11.241 flat angles P-C4'-P energy: -7.344 tors. eta vs tors. theta energy: -7.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -82.536828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.536828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.536828 (E_RNA) where: Base-Base interactions energy: -36.391 where: short stacking energy: -32.745 Base-Backbone interact. energy: -0.046 local terms energy: -46.099580 where: bonds (distance) C4'-P energy: -13.038 bonds (distance) P-C4' energy: -11.447 flat angles C4'-P-C4' energy: -14.216 flat angles P-C4'-P energy: 0.898 tors. eta vs tors. theta energy: -8.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -77.072506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.072506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.072506 (E_RNA) where: Base-Base interactions energy: -24.714 where: short stacking energy: -19.269 Base-Backbone interact. energy: -0.506 local terms energy: -51.852431 where: bonds (distance) C4'-P energy: -15.498 bonds (distance) P-C4' energy: -12.710 flat angles C4'-P-C4' energy: -14.192 flat angles P-C4'-P energy: -9.378 tors. eta vs tors. theta energy: -0.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -71.219431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.219431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.219431 (E_RNA) where: Base-Base interactions energy: -31.450 where: short stacking energy: -10.857 Base-Backbone interact. energy: -0.368 local terms energy: -39.401368 where: bonds (distance) C4'-P energy: -14.152 bonds (distance) P-C4' energy: -12.767 flat angles C4'-P-C4' energy: -7.625 flat angles P-C4'-P energy: -3.105 tors. eta vs tors. theta energy: -1.753 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: 407 Temperature: 0.900000 Total energy: -200.772059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.772059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.772059 (E_RNA) where: Base-Base interactions energy: -128.474 where: short stacking energy: -67.494 Base-Backbone interact. energy: -0.007 local terms energy: -72.291354 where: bonds (distance) C4'-P energy: -16.198 bonds (distance) P-C4' energy: -15.288 flat angles C4'-P-C4' energy: -14.777 flat angles P-C4'-P energy: -10.802 tors. eta vs tors. theta energy: -15.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 407 Temperature: 0.950000 Total energy: -191.210698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.210698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.210698 (E_RNA) where: Base-Base interactions energy: -119.309 where: short stacking energy: -62.353 Base-Backbone interact. energy: -0.479 local terms energy: -71.423062 where: bonds (distance) C4'-P energy: -13.652 bonds (distance) P-C4' energy: -17.764 flat angles C4'-P-C4' energy: -14.221 flat angles P-C4'-P energy: -9.377 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: 3, replica: 4 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -155.431854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.431854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.431854 (E_RNA) where: Base-Base interactions energy: -94.369 where: short stacking energy: -48.951 Base-Backbone interact. energy: -0.053 local terms energy: -61.009508 where: bonds (distance) C4'-P energy: -12.603 bonds (distance) P-C4' energy: -14.943 flat angles C4'-P-C4' energy: -12.805 flat angles P-C4'-P energy: -10.150 tors. eta vs tors. theta energy: -10.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 407 Temperature: 1.050000 Total energy: -178.646952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.646952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.646952 (E_RNA) where: Base-Base interactions energy: -113.058 where: short stacking energy: -57.573 Base-Backbone interact. energy: -0.119 local terms energy: -65.469881 where: bonds (distance) C4'-P energy: -14.302 bonds (distance) P-C4' energy: -12.154 flat angles C4'-P-C4' energy: -16.417 flat angles P-C4'-P energy: -6.501 tors. eta vs tors. theta energy: -16.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -108.137613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.137613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.137613 (E_RNA) where: Base-Base interactions energy: -47.744 where: short stacking energy: -34.539 Base-Backbone interact. energy: -0.448 local terms energy: -59.945595 where: bonds (distance) C4'-P energy: -13.085 bonds (distance) P-C4' energy: -15.814 flat angles C4'-P-C4' energy: -16.276 flat angles P-C4'-P energy: -7.907 tors. eta vs tors. theta energy: -6.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 407 Temperature: 1.150000 Total energy: -104.681516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.681516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.681516 (E_RNA) where: Base-Base interactions energy: -49.528 where: short stacking energy: -40.319 Base-Backbone interact. energy: -0.280 local terms energy: -54.874258 where: bonds (distance) C4'-P energy: -13.441 bonds (distance) P-C4' energy: -14.659 flat angles C4'-P-C4' energy: -13.620 flat angles P-C4'-P energy: -9.516 tors. eta vs tors. theta energy: -3.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 407 Temperature: 1.200000 Total energy: -83.404210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.404210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.404210 (E_RNA) where: Base-Base interactions energy: -36.049 where: short stacking energy: -26.227 Base-Backbone interact. energy: -0.052 local terms energy: -47.303844 where: bonds (distance) C4'-P energy: -12.055 bonds (distance) P-C4' energy: -16.199 flat angles C4'-P-C4' energy: -7.506 flat angles P-C4'-P energy: -8.720 tors. eta vs tors. theta energy: -2.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -86.016876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.016876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.016876 (E_RNA) where: Base-Base interactions energy: -33.233 where: short stacking energy: -23.071 Base-Backbone interact. energy: -0.299 local terms energy: -52.484854 where: bonds (distance) C4'-P energy: -16.181 bonds (distance) P-C4' energy: -13.951 flat angles C4'-P-C4' energy: -12.526 flat angles P-C4'-P energy: -8.839 tors. eta vs tors. theta energy: -0.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -87.136757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.136757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.136757 (E_RNA) where: Base-Base interactions energy: -37.420 where: short stacking energy: -32.799 Base-Backbone interact. energy: -0.134 local terms energy: -49.583253 where: bonds (distance) C4'-P energy: -11.038 bonds (distance) P-C4' energy: -14.466 flat angles C4'-P-C4' energy: -12.424 flat angles P-C4'-P energy: -7.937 tors. eta vs tors. theta energy: -3.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -72.517883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.517883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.517883 (E_RNA) where: Base-Base interactions energy: -21.442 where: short stacking energy: -21.087 Base-Backbone interact. energy: -0.549 local terms energy: -50.527037 where: bonds (distance) C4'-P energy: -12.450 bonds (distance) P-C4' energy: -14.174 flat angles C4'-P-C4' energy: -13.345 flat angles P-C4'-P energy: -9.486 tors. eta vs tors. theta energy: -1.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -192.999969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.999969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.999969 (E_RNA) where: Base-Base interactions energy: -115.093 where: short stacking energy: -64.541 Base-Backbone interact. energy: -0.003 local terms energy: -77.903718 where: bonds (distance) C4'-P energy: -15.614 bonds (distance) P-C4' energy: -17.203 flat angles C4'-P-C4' energy: -13.914 flat angles P-C4'-P energy: -11.049 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: 2, replica: 2 ===================================== Write number: 408 Temperature: 0.950000 Total energy: -197.376344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.376344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.376344 (E_RNA) where: Base-Base interactions energy: -127.355 where: short stacking energy: -65.170 Base-Backbone interact. energy: -0.047 local terms energy: -69.973770 where: bonds (distance) C4'-P energy: -16.860 bonds (distance) P-C4' energy: -13.706 flat angles C4'-P-C4' energy: -11.599 flat angles P-C4'-P energy: -12.491 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: 7 ===================================== Write number: 408 Temperature: 1.000000 Total energy: -186.650267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.650267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.650267 (E_RNA) where: Base-Base interactions energy: -122.594 where: short stacking energy: -57.019 Base-Backbone interact. energy: -0.101 local terms energy: -63.954624 where: bonds (distance) C4'-P energy: -12.554 bonds (distance) P-C4' energy: -8.987 flat angles C4'-P-C4' energy: -16.774 flat angles P-C4'-P energy: -11.280 tors. eta vs tors. theta energy: -14.359 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: 4 ===================================== Write number: 408 Temperature: 1.050000 Total energy: -121.864629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.864629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.864629 (E_RNA) where: Base-Base interactions energy: -58.931 where: short stacking energy: -32.786 Base-Backbone interact. energy: -0.502 local terms energy: -62.432144 where: bonds (distance) C4'-P energy: -15.577 bonds (distance) P-C4' energy: -14.670 flat angles C4'-P-C4' energy: -16.913 flat angles P-C4'-P energy: -13.292 tors. eta vs tors. theta energy: -1.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 408 Temperature: 1.100000 Total energy: -108.124349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.124349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.124349 (E_RNA) where: Base-Base interactions energy: -52.687 where: short stacking energy: -33.013 Base-Backbone interact. energy: -0.028 local terms energy: -55.409479 where: bonds (distance) C4'-P energy: -17.067 bonds (distance) P-C4' energy: -16.622 flat angles C4'-P-C4' energy: -9.512 flat angles P-C4'-P energy: -6.707 tors. eta vs tors. theta energy: -5.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -113.349230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.349230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.349230 (E_RNA) where: Base-Base interactions energy: -55.046 where: short stacking energy: -39.537 Base-Backbone interact. energy: -0.391 local terms energy: -57.912685 where: bonds (distance) C4'-P energy: -15.994 bonds (distance) P-C4' energy: -13.069 flat angles C4'-P-C4' energy: -14.158 flat angles P-C4'-P energy: -11.290 tors. eta vs tors. theta energy: -3.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -85.155472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.155472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.155472 (E_RNA) where: Base-Base interactions energy: -33.734 where: short stacking energy: -30.970 Base-Backbone interact. energy: -0.217 local terms energy: -51.204761 where: bonds (distance) C4'-P energy: -16.973 bonds (distance) P-C4' energy: -15.706 flat angles C4'-P-C4' energy: -7.141 flat angles P-C4'-P energy: -6.713 tors. eta vs tors. theta energy: -4.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -83.790580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.790580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.790580 (E_RNA) where: Base-Base interactions energy: -33.363 where: short stacking energy: -27.756 Base-Backbone interact. energy: 1.863 local terms energy: -52.289887 where: bonds (distance) C4'-P energy: -12.898 bonds (distance) P-C4' energy: -16.192 flat angles C4'-P-C4' energy: -12.643 flat angles P-C4'-P energy: -7.154 tors. eta vs tors. theta energy: -3.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -90.219989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.219989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.219989 (E_RNA) where: Base-Base interactions energy: -41.074 where: short stacking energy: -41.074 Base-Backbone interact. energy: -0.244 local terms energy: -48.901223 where: bonds (distance) C4'-P energy: -10.854 bonds (distance) P-C4' energy: -9.659 flat angles C4'-P-C4' energy: -10.408 flat angles P-C4'-P energy: -7.378 tors. eta vs tors. theta energy: -10.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -79.101180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.101180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.101180 (E_RNA) where: Base-Base interactions energy: -21.219 where: short stacking energy: -21.219 Base-Backbone interact. energy: -0.084 local terms energy: -57.798583 where: bonds (distance) C4'-P energy: -13.251 bonds (distance) P-C4' energy: -14.509 flat angles C4'-P-C4' energy: -17.000 flat angles P-C4'-P energy: -8.966 tors. eta vs tors. theta energy: -4.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -190.490992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.490992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.490992 (E_RNA) where: Base-Base interactions energy: -113.797 where: short stacking energy: -58.199 Base-Backbone interact. energy: -0.019 local terms energy: -76.674939 where: bonds (distance) C4'-P energy: -16.351 bonds (distance) P-C4' energy: -17.563 flat angles C4'-P-C4' energy: -15.384 flat angles P-C4'-P energy: -13.512 tors. eta vs tors. theta energy: -13.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 409 Temperature: 0.950000 Total energy: -188.148965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.148965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.148965 (E_RNA) where: Base-Base interactions energy: -121.940 where: short stacking energy: -42.417 Base-Backbone interact. energy: 0.349 local terms energy: -66.558229 where: bonds (distance) C4'-P energy: -14.742 bonds (distance) P-C4' energy: -11.562 flat angles C4'-P-C4' energy: -17.142 flat angles P-C4'-P energy: -12.347 tors. eta vs tors. theta energy: -10.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 409 Temperature: 1.000000 Total energy: -186.967528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.967528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.967528 (E_RNA) where: Base-Base interactions energy: -114.643 where: short stacking energy: -62.407 Base-Backbone interact. energy: -0.012 local terms energy: -72.313425 where: bonds (distance) C4'-P energy: -14.922 bonds (distance) P-C4' energy: -15.007 flat angles C4'-P-C4' energy: -16.408 flat angles P-C4'-P energy: -9.770 tors. eta vs tors. theta energy: -16.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 409 Temperature: 1.050000 Total energy: -114.509955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.509955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.509955 (E_RNA) where: Base-Base interactions energy: -44.628 where: short stacking energy: -43.927 Base-Backbone interact. energy: 0.028 local terms energy: -69.910534 where: bonds (distance) C4'-P energy: -16.661 bonds (distance) P-C4' energy: -16.168 flat angles C4'-P-C4' energy: -16.569 flat angles P-C4'-P energy: -5.518 tors. eta vs tors. theta energy: -14.995 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: 4 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -133.991422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.991422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.991422 (E_RNA) where: Base-Base interactions energy: -76.808 where: short stacking energy: -37.564 Base-Backbone interact. energy: -0.432 local terms energy: -56.751022 where: bonds (distance) C4'-P energy: -14.346 bonds (distance) P-C4' energy: -11.538 flat angles C4'-P-C4' energy: -14.826 flat angles P-C4'-P energy: -9.420 tors. eta vs tors. theta energy: -6.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -109.771239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.771239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.771239 (E_RNA) where: Base-Base interactions energy: -54.476 where: short stacking energy: -26.214 Base-Backbone interact. energy: -1.011 local terms energy: -54.284878 where: bonds (distance) C4'-P energy: -14.044 bonds (distance) P-C4' energy: -13.961 flat angles C4'-P-C4' energy: -13.926 flat angles P-C4'-P energy: -9.866 tors. eta vs tors. theta energy: -2.488 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: 7, replica: 5 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -94.164613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.164613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.164613 (E_RNA) where: Base-Base interactions energy: -39.452 where: short stacking energy: -34.903 Base-Backbone interact. energy: -0.719 local terms energy: -53.993595 where: bonds (distance) C4'-P energy: -12.779 bonds (distance) P-C4' energy: -13.421 flat angles C4'-P-C4' energy: -14.291 flat angles P-C4'-P energy: -8.329 tors. eta vs tors. theta energy: -5.174 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: 8 ===================================== Write number: 409 Temperature: 1.250000 Total energy: -84.137814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.137814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.137814 (E_RNA) where: Base-Base interactions energy: -33.698 where: short stacking energy: -35.423 Base-Backbone interact. energy: -0.140 local terms energy: -50.299600 where: bonds (distance) C4'-P energy: -10.887 bonds (distance) P-C4' energy: -17.026 flat angles C4'-P-C4' energy: -13.039 flat angles P-C4'-P energy: -7.094 tors. eta vs tors. theta energy: -2.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 409 Temperature: 1.300000 Total energy: -79.342997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.342997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.342997 (E_RNA) where: Base-Base interactions energy: -31.891 where: short stacking energy: -31.359 Base-Backbone interact. energy: -0.961 local terms energy: -46.490682 where: bonds (distance) C4'-P energy: -9.587 bonds (distance) P-C4' energy: -12.509 flat angles C4'-P-C4' energy: -14.476 flat angles P-C4'-P energy: -6.802 tors. eta vs tors. theta energy: -3.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -79.742976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.742976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.742976 (E_RNA) where: Base-Base interactions energy: -32.664 where: short stacking energy: -32.664 Base-Backbone interact. energy: -0.528 local terms energy: -46.551215 where: bonds (distance) C4'-P energy: -11.221 bonds (distance) P-C4' energy: -15.420 flat angles C4'-P-C4' energy: -10.018 flat angles P-C4'-P energy: -10.546 tors. eta vs tors. theta energy: 0.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -191.516884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.516884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.516884 (E_RNA) where: Base-Base interactions energy: -113.705 where: short stacking energy: -65.145 Base-Backbone interact. energy: -0.398 local terms energy: -77.414742 where: bonds (distance) C4'-P energy: -16.388 bonds (distance) P-C4' energy: -17.436 flat angles C4'-P-C4' energy: -16.799 flat angles P-C4'-P energy: -9.229 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: 2, replica: 7 ===================================== Write number: 410 Temperature: 0.950000 Total energy: -171.279745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.279745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.279745 (E_RNA) where: Base-Base interactions energy: -104.127 where: short stacking energy: -54.571 Base-Backbone interact. energy: -0.057 local terms energy: -67.096369 where: bonds (distance) C4'-P energy: -14.913 bonds (distance) P-C4' energy: -9.343 flat angles C4'-P-C4' energy: -16.394 flat angles P-C4'-P energy: -12.626 tors. eta vs tors. theta energy: -13.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 410 Temperature: 1.000000 Total energy: -177.370592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.370592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.370592 (E_RNA) where: Base-Base interactions energy: -109.884 where: short stacking energy: -64.443 Base-Backbone interact. energy: -0.071 local terms energy: -67.415726 where: bonds (distance) C4'-P energy: -12.634 bonds (distance) P-C4' energy: -15.410 flat angles C4'-P-C4' energy: -15.490 flat angles P-C4'-P energy: -10.133 tors. eta vs tors. theta energy: -13.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 410 Temperature: 1.050000 Total energy: -117.040656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.040656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.040656 (E_RNA) where: Base-Base interactions energy: -56.661 where: short stacking energy: -40.329 Base-Backbone interact. energy: -0.464 local terms energy: -59.915902 where: bonds (distance) C4'-P energy: -15.720 bonds (distance) P-C4' energy: -17.678 flat angles C4'-P-C4' energy: -10.555 flat angles P-C4'-P energy: -6.983 tors. eta vs tors. theta energy: -8.980 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: 5, replica: 4 ===================================== Write number: 410 Temperature: 1.100000 Total energy: -99.280356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.280356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.280356 (E_RNA) where: Base-Base interactions energy: -41.817 where: short stacking energy: -20.751 Base-Backbone interact. energy: -0.038 local terms energy: -57.425000 where: bonds (distance) C4'-P energy: -16.549 bonds (distance) P-C4' energy: -17.742 flat angles C4'-P-C4' energy: -10.277 flat angles P-C4'-P energy: -6.455 tors. eta vs tors. theta energy: -6.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 410 Temperature: 1.150000 Total energy: -90.705300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.705300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.705300 (E_RNA) where: Base-Base interactions energy: -34.242 where: short stacking energy: -30.707 Base-Backbone interact. energy: -0.654 local terms energy: -55.809424 where: bonds (distance) C4'-P energy: -12.811 bonds (distance) P-C4' energy: -17.650 flat angles C4'-P-C4' energy: -14.229 flat angles P-C4'-P energy: -9.369 tors. eta vs tors. theta energy: -1.750 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: 410 Temperature: 1.200000 Total energy: -87.111990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.111990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.111990 (E_RNA) where: Base-Base interactions energy: -40.931 where: short stacking energy: -18.386 Base-Backbone interact. energy: -0.420 local terms energy: -45.761044 where: bonds (distance) C4'-P energy: -11.802 bonds (distance) P-C4' energy: -11.531 flat angles C4'-P-C4' energy: -13.233 flat angles P-C4'-P energy: -8.420 tors. eta vs tors. theta energy: -0.775 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: 5 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -90.608456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.608456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.608456 (E_RNA) where: Base-Base interactions energy: -42.466 where: short stacking energy: -36.155 Base-Backbone interact. energy: -0.052 local terms energy: -48.090742 where: bonds (distance) C4'-P energy: -15.692 bonds (distance) P-C4' energy: -15.298 flat angles C4'-P-C4' energy: -10.827 flat angles P-C4'-P energy: -6.151 tors. eta vs tors. theta energy: -0.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -89.238197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.238197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.238197 (E_RNA) where: Base-Base interactions energy: -40.195 where: short stacking energy: -30.953 Base-Backbone interact. energy: -0.400 local terms energy: -48.643500 where: bonds (distance) C4'-P energy: -13.315 bonds (distance) P-C4' energy: -14.427 flat angles C4'-P-C4' energy: -10.490 flat angles P-C4'-P energy: -8.238 tors. eta vs tors. theta energy: -2.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -85.508902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.508902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.508902 (E_RNA) where: Base-Base interactions energy: -38.088 where: short stacking energy: -38.088 Base-Backbone interact. energy: 2.071 local terms energy: -49.491494 where: bonds (distance) C4'-P energy: -12.622 bonds (distance) P-C4' energy: -13.231 flat angles C4'-P-C4' energy: -14.090 flat angles P-C4'-P energy: -3.488 tors. eta vs tors. theta energy: -6.060 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: 6 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -200.498080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.498080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.498080 (E_RNA) where: Base-Base interactions energy: -125.248 where: short stacking energy: -67.045 Base-Backbone interact. energy: -0.037 local terms energy: -75.212551 where: bonds (distance) C4'-P energy: -14.844 bonds (distance) P-C4' energy: -16.037 flat angles C4'-P-C4' energy: -16.336 flat angles P-C4'-P energy: -10.865 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: 2, replica: 2 ===================================== Write number: 411 Temperature: 0.950000 Total energy: -196.801275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.801275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.801275 (E_RNA) where: Base-Base interactions energy: -124.875 where: short stacking energy: -71.634 Base-Backbone interact. energy: -0.418 local terms energy: -71.508477 where: bonds (distance) C4'-P energy: -11.131 bonds (distance) P-C4' energy: -11.728 flat angles C4'-P-C4' energy: -17.728 flat angles P-C4'-P energy: -12.191 tors. eta vs tors. theta energy: -18.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 411 Temperature: 1.000000 Total energy: -179.144866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.144866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.144866 (E_RNA) where: Base-Base interactions energy: -113.494 where: short stacking energy: -58.117 Base-Backbone interact. energy: -0.400 local terms energy: -65.251311 where: bonds (distance) C4'-P energy: -15.874 bonds (distance) P-C4' energy: -10.722 flat angles C4'-P-C4' energy: -15.697 flat angles P-C4'-P energy: -9.236 tors. eta vs tors. theta energy: -13.722 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: 10 ===================================== Write number: 411 Temperature: 1.050000 Total energy: -113.770923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.770923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.770923 (E_RNA) where: Base-Base interactions energy: -51.728 where: short stacking energy: -43.733 Base-Backbone interact. energy: -0.108 local terms energy: -61.935492 where: bonds (distance) C4'-P energy: -15.585 bonds (distance) P-C4' energy: -12.211 flat angles C4'-P-C4' energy: -14.081 flat angles P-C4'-P energy: -10.298 tors. eta vs tors. theta energy: -9.762 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: 4 ===================================== Write number: 411 Temperature: 1.100000 Total energy: -104.211976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.211976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.211976 (E_RNA) where: Base-Base interactions energy: -48.652 where: short stacking energy: -45.457 Base-Backbone interact. energy: -0.031 local terms energy: -55.529764 where: bonds (distance) C4'-P energy: -12.940 bonds (distance) P-C4' energy: -17.699 flat angles C4'-P-C4' energy: -12.184 flat angles P-C4'-P energy: -5.369 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: 6, replica: 8 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -114.953811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.953811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.953811 (E_RNA) where: Base-Base interactions energy: -58.702 where: short stacking energy: -35.895 Base-Backbone interact. energy: -0.414 local terms energy: -55.838236 where: bonds (distance) C4'-P energy: -11.299 bonds (distance) P-C4' energy: -11.679 flat angles C4'-P-C4' energy: -13.812 flat angles P-C4'-P energy: -11.140 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: 7, replica: 1 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -99.855565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.855565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.855565 (E_RNA) where: Base-Base interactions energy: -40.943 where: short stacking energy: -40.716 Base-Backbone interact. energy: -0.138 local terms energy: -58.774979 where: bonds (distance) C4'-P energy: -10.194 bonds (distance) P-C4' energy: -13.692 flat angles C4'-P-C4' energy: -14.655 flat angles P-C4'-P energy: -9.342 tors. eta vs tors. theta energy: -10.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -84.929461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.929461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.929461 (E_RNA) where: Base-Base interactions energy: -39.990 where: short stacking energy: -28.471 Base-Backbone interact. energy: -1.028 local terms energy: -43.911901 where: bonds (distance) C4'-P energy: -14.106 bonds (distance) P-C4' energy: -14.807 flat angles C4'-P-C4' energy: -12.015 flat angles P-C4'-P energy: -3.671 tors. eta vs tors. theta energy: 0.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -86.774730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.774730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.774730 (E_RNA) where: Base-Base interactions energy: -33.563 where: short stacking energy: -19.319 Base-Backbone interact. energy: -0.831 local terms energy: -52.379976 where: bonds (distance) C4'-P energy: -15.149 bonds (distance) P-C4' energy: -16.429 flat angles C4'-P-C4' energy: -15.033 flat angles P-C4'-P energy: -7.611 tors. eta vs tors. theta energy: 1.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -76.751561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.751561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.751561 (E_RNA) where: Base-Base interactions energy: -29.791 where: short stacking energy: -27.531 Base-Backbone interact. energy: -0.109 local terms energy: -46.851489 where: bonds (distance) C4'-P energy: -11.715 bonds (distance) P-C4' energy: -14.540 flat angles C4'-P-C4' energy: -7.737 flat angles P-C4'-P energy: -6.625 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: 1, replica: 2 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -197.874363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.874363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.874363 (E_RNA) where: Base-Base interactions energy: -120.307 where: short stacking energy: -71.771 Base-Backbone interact. energy: -0.018 local terms energy: -77.548701 where: bonds (distance) C4'-P energy: -14.172 bonds (distance) P-C4' energy: -16.793 flat angles C4'-P-C4' energy: -16.434 flat angles P-C4'-P energy: -9.435 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: 2, replica: 6 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -187.436259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.436259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.436259 (E_RNA) where: Base-Base interactions energy: -115.113 where: short stacking energy: -63.922 Base-Backbone interact. energy: -0.325 local terms energy: -71.998397 where: bonds (distance) C4'-P energy: -11.891 bonds (distance) P-C4' energy: -14.885 flat angles C4'-P-C4' energy: -15.671 flat angles P-C4'-P energy: -7.878 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: 3, replica: 7 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -178.233212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.233212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.233212 (E_RNA) where: Base-Base interactions energy: -109.069 where: short stacking energy: -54.264 Base-Backbone interact. energy: -0.138 local terms energy: -69.025801 where: bonds (distance) C4'-P energy: -12.397 bonds (distance) P-C4' energy: -16.635 flat angles C4'-P-C4' energy: -15.264 flat angles P-C4'-P energy: -11.161 tors. eta vs tors. theta energy: -13.568 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: 10 ===================================== Write number: 412 Temperature: 1.050000 Total energy: -110.787300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.787300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.787300 (E_RNA) where: Base-Base interactions energy: -49.475 where: short stacking energy: -39.692 Base-Backbone interact. energy: -0.009 local terms energy: -61.303745 where: bonds (distance) C4'-P energy: -12.584 bonds (distance) P-C4' energy: -14.634 flat angles C4'-P-C4' energy: -14.247 flat angles P-C4'-P energy: -8.771 tors. eta vs tors. theta energy: -11.067 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: 8 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -124.136922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.136922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.136922 (E_RNA) where: Base-Base interactions energy: -70.022 where: short stacking energy: -45.570 Base-Backbone interact. energy: -0.594 local terms energy: -53.521116 where: bonds (distance) C4'-P energy: -9.729 bonds (distance) P-C4' energy: -17.034 flat angles C4'-P-C4' energy: -12.040 flat angles P-C4'-P energy: -7.412 tors. eta vs tors. theta energy: -7.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 412 Temperature: 1.150000 Total energy: -109.425790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.425790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.425790 (E_RNA) where: Base-Base interactions energy: -48.579 where: short stacking energy: -46.793 Base-Backbone interact. energy: -0.180 local terms energy: -60.666399 where: bonds (distance) C4'-P energy: -14.008 bonds (distance) P-C4' energy: -15.229 flat angles C4'-P-C4' energy: -9.961 flat angles P-C4'-P energy: -10.320 tors. eta vs tors. theta energy: -11.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -99.706527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.706527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.706527 (E_RNA) where: Base-Base interactions energy: -48.035 where: short stacking energy: -37.994 Base-Backbone interact. energy: -0.606 local terms energy: -51.065786 where: bonds (distance) C4'-P energy: -9.652 bonds (distance) P-C4' energy: -16.840 flat angles C4'-P-C4' energy: -13.700 flat angles P-C4'-P energy: -7.177 tors. eta vs tors. theta energy: -3.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -84.777822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.777822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.777822 (E_RNA) where: Base-Base interactions energy: -28.952 where: short stacking energy: -28.952 Base-Backbone interact. energy: -0.257 local terms energy: -55.568945 where: bonds (distance) C4'-P energy: -12.679 bonds (distance) P-C4' energy: -13.177 flat angles C4'-P-C4' energy: -16.270 flat angles P-C4'-P energy: -9.734 tors. eta vs tors. theta energy: -3.709 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: 412 Temperature: 1.300000 Total energy: -80.462246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.462246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.462246 (E_RNA) where: Base-Base interactions energy: -29.175 where: short stacking energy: -29.375 Base-Backbone interact. energy: 0.995 local terms energy: -52.281464 where: bonds (distance) C4'-P energy: -12.677 bonds (distance) P-C4' energy: -11.099 flat angles C4'-P-C4' energy: -15.920 flat angles P-C4'-P energy: -6.686 tors. eta vs tors. theta energy: -5.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -71.490418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.490418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.490418 (E_RNA) where: Base-Base interactions energy: -25.209 where: short stacking energy: -25.209 Base-Backbone interact. energy: -0.151 local terms energy: -46.130435 where: bonds (distance) C4'-P energy: -5.780 bonds (distance) P-C4' energy: -15.458 flat angles C4'-P-C4' energy: -13.971 flat angles P-C4'-P energy: -3.830 tors. eta vs tors. theta energy: -7.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -193.881613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.881613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.881613 (E_RNA) where: Base-Base interactions energy: -114.995 where: short stacking energy: -67.345 Base-Backbone interact. energy: 0.234 local terms energy: -79.120327 where: bonds (distance) C4'-P energy: -16.430 bonds (distance) P-C4' energy: -17.072 flat angles C4'-P-C4' energy: -15.638 flat angles P-C4'-P energy: -13.106 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: 2, replica: 6 ===================================== Write number: 413 Temperature: 0.950000 Total energy: -175.070737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.070737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.070737 (E_RNA) where: Base-Base interactions energy: -105.964 where: short stacking energy: -49.688 Base-Backbone interact. energy: -0.000 local terms energy: -69.105994 where: bonds (distance) C4'-P energy: -13.213 bonds (distance) P-C4' energy: -14.367 flat angles C4'-P-C4' energy: -15.401 flat angles P-C4'-P energy: -12.494 tors. eta vs tors. theta energy: -13.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 413 Temperature: 1.000000 Total energy: -176.608845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.608845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.608845 (E_RNA) where: Base-Base interactions energy: -103.971 where: short stacking energy: -47.273 Base-Backbone interact. energy: -0.214 local terms energy: -72.423573 where: bonds (distance) C4'-P energy: -15.180 bonds (distance) P-C4' energy: -15.547 flat angles C4'-P-C4' energy: -16.932 flat angles P-C4'-P energy: -12.020 tors. eta vs tors. theta energy: -12.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 413 Temperature: 1.050000 Total energy: -120.937944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.937944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.937944 (E_RNA) where: Base-Base interactions energy: -54.100 where: short stacking energy: -54.100 Base-Backbone interact. energy: -0.009 local terms energy: -66.828208 where: bonds (distance) C4'-P energy: -12.886 bonds (distance) P-C4' energy: -17.989 flat angles C4'-P-C4' energy: -13.498 flat angles P-C4'-P energy: -9.205 tors. eta vs tors. theta energy: -13.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -96.444750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.444750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.444750 (E_RNA) where: Base-Base interactions energy: -39.958 where: short stacking energy: -35.955 Base-Backbone interact. energy: -0.188 local terms energy: -56.298958 where: bonds (distance) C4'-P energy: -12.355 bonds (distance) P-C4' energy: -17.178 flat angles C4'-P-C4' energy: -11.272 flat angles P-C4'-P energy: -8.156 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: 6, replica: 3 ===================================== Write number: 413 Temperature: 1.150000 Total energy: -92.102177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.102177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.102177 (E_RNA) where: Base-Base interactions energy: -35.836 where: short stacking energy: -31.482 Base-Backbone interact. energy: -1.110 local terms energy: -55.156628 where: bonds (distance) C4'-P energy: -10.709 bonds (distance) P-C4' energy: -17.192 flat angles C4'-P-C4' energy: -11.228 flat angles P-C4'-P energy: -5.313 tors. eta vs tors. theta energy: -10.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 413 Temperature: 1.200000 Total energy: -101.076553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.076553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.076553 (E_RNA) where: Base-Base interactions energy: -40.676 where: short stacking energy: -40.676 Base-Backbone interact. energy: -0.037 local terms energy: -60.363321 where: bonds (distance) C4'-P energy: -15.763 bonds (distance) P-C4' energy: -11.921 flat angles C4'-P-C4' energy: -12.854 flat angles P-C4'-P energy: -10.659 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: 1 ===================================== Write number: 413 Temperature: 1.250000 Total energy: -81.580227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.580227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.580227 (E_RNA) where: Base-Base interactions energy: -34.370 where: short stacking energy: -24.179 Base-Backbone interact. energy: -1.124 local terms energy: -46.086179 where: bonds (distance) C4'-P energy: -10.654 bonds (distance) P-C4' energy: -18.657 flat angles C4'-P-C4' energy: -10.345 flat angles P-C4'-P energy: -7.401 tors. eta vs tors. theta energy: 0.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -95.484070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.484070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.484070 (E_RNA) where: Base-Base interactions energy: -37.711 where: short stacking energy: -37.649 Base-Backbone interact. energy: -0.169 local terms energy: -57.604336 where: bonds (distance) C4'-P energy: -13.461 bonds (distance) P-C4' energy: -13.881 flat angles C4'-P-C4' energy: -15.604 flat angles P-C4'-P energy: -6.098 tors. eta vs tors. theta energy: -8.561 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: 10, replica: 5 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -88.555819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.555819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.555819 (E_RNA) where: Base-Base interactions energy: -41.095 where: short stacking energy: -28.671 Base-Backbone interact. energy: -0.112 local terms energy: -47.349052 where: bonds (distance) C4'-P energy: -11.042 bonds (distance) P-C4' energy: -16.191 flat angles C4'-P-C4' energy: -11.914 flat angles P-C4'-P energy: -8.092 tors. eta vs tors. theta energy: -0.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -187.607270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.607270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.607270 (E_RNA) where: Base-Base interactions energy: -120.279 where: short stacking energy: -57.903 Base-Backbone interact. energy: -0.024 local terms energy: -67.303820 where: bonds (distance) C4'-P energy: -14.964 bonds (distance) P-C4' energy: -15.514 flat angles C4'-P-C4' energy: -14.488 flat angles P-C4'-P energy: -8.321 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: 2, replica: 2 ===================================== Write number: 414 Temperature: 0.950000 Total energy: -189.515066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.515066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.515066 (E_RNA) where: Base-Base interactions energy: -116.193 where: short stacking energy: -69.653 Base-Backbone interact. energy: -1.195 local terms energy: -72.127471 where: bonds (distance) C4'-P energy: -13.953 bonds (distance) P-C4' energy: -16.615 flat angles C4'-P-C4' energy: -14.860 flat angles P-C4'-P energy: -10.512 tors. eta vs tors. theta energy: -16.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -175.495540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.495540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.495540 (E_RNA) where: Base-Base interactions energy: -105.737 where: short stacking energy: -51.871 Base-Backbone interact. energy: 0.080 local terms energy: -69.838186 where: bonds (distance) C4'-P energy: -13.083 bonds (distance) P-C4' energy: -13.873 flat angles C4'-P-C4' energy: -15.419 flat angles P-C4'-P energy: -12.796 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: 414 Temperature: 1.050000 Total energy: -122.696303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.696303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.696303 (E_RNA) where: Base-Base interactions energy: -61.284 where: short stacking energy: -45.764 Base-Backbone interact. energy: -0.253 local terms energy: -61.159369 where: bonds (distance) C4'-P energy: -12.759 bonds (distance) P-C4' energy: -15.404 flat angles C4'-P-C4' energy: -14.401 flat angles P-C4'-P energy: -9.087 tors. eta vs tors. theta energy: -9.508 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: 5, replica: 3 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -100.258954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.258954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.258954 (E_RNA) where: Base-Base interactions energy: -40.656 where: short stacking energy: -37.381 Base-Backbone interact. energy: 0.019 local terms energy: -59.621942 where: bonds (distance) C4'-P energy: -17.059 bonds (distance) P-C4' energy: -13.066 flat angles C4'-P-C4' energy: -14.900 flat angles P-C4'-P energy: -8.806 tors. eta vs tors. theta energy: -5.791 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: 6, replica: 8 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -98.514197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.514197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.514197 (E_RNA) where: Base-Base interactions energy: -44.050 where: short stacking energy: -41.543 Base-Backbone interact. energy: 2.876 local terms energy: -57.340623 where: bonds (distance) C4'-P energy: -11.337 bonds (distance) P-C4' energy: -15.644 flat angles C4'-P-C4' energy: -15.397 flat angles P-C4'-P energy: -8.630 tors. eta vs tors. theta energy: -6.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -87.722854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.722854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.722854 (E_RNA) where: Base-Base interactions energy: -30.452 where: short stacking energy: -21.146 Base-Backbone interact. energy: -0.121 local terms energy: -57.150002 where: bonds (distance) C4'-P energy: -13.072 bonds (distance) P-C4' energy: -15.740 flat angles C4'-P-C4' energy: -14.421 flat angles P-C4'-P energy: -11.151 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: 8, replica: 4 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -91.193225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.193225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.193225 (E_RNA) where: Base-Base interactions energy: -42.265 where: short stacking energy: -42.070 Base-Backbone interact. energy: -0.019 local terms energy: -48.909430 where: bonds (distance) C4'-P energy: -13.577 bonds (distance) P-C4' energy: -5.049 flat angles C4'-P-C4' energy: -13.093 flat angles P-C4'-P energy: -7.933 tors. eta vs tors. theta energy: -9.257 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: 9, replica: 5 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -75.133789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.133789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.133789 (E_RNA) where: Base-Base interactions energy: -28.648 where: short stacking energy: -19.241 Base-Backbone interact. energy: -0.255 local terms energy: -46.230516 where: bonds (distance) C4'-P energy: -14.103 bonds (distance) P-C4' energy: -15.549 flat angles C4'-P-C4' energy: -10.611 flat angles P-C4'-P energy: -10.948 tors. eta vs tors. theta energy: 4.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -76.388566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.388566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.388566 (E_RNA) where: Base-Base interactions energy: -24.755 where: short stacking energy: -23.263 Base-Backbone interact. energy: -0.005 local terms energy: -51.628789 where: bonds (distance) C4'-P energy: -8.295 bonds (distance) P-C4' energy: -16.588 flat angles C4'-P-C4' energy: -12.328 flat angles P-C4'-P energy: -11.143 tors. eta vs tors. theta energy: -3.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -186.005543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.005543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.005543 (E_RNA) where: Base-Base interactions energy: -106.695 where: short stacking energy: -60.560 Base-Backbone interact. energy: -0.008 local terms energy: -79.302906 where: bonds (distance) C4'-P energy: -17.212 bonds (distance) P-C4' energy: -17.471 flat angles C4'-P-C4' energy: -17.743 flat angles P-C4'-P energy: -12.451 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: 2, replica: 2 ===================================== Write number: 415 Temperature: 0.950000 Total energy: -184.725145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.725145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.725145 (E_RNA) where: Base-Base interactions energy: -111.852 where: short stacking energy: -61.401 Base-Backbone interact. energy: 0.232 local terms energy: -73.105275 where: bonds (distance) C4'-P energy: -12.948 bonds (distance) P-C4' energy: -18.654 flat angles C4'-P-C4' energy: -16.506 flat angles P-C4'-P energy: -10.169 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: 3, replica: 7 ===================================== Write number: 415 Temperature: 1.000000 Total energy: -145.607869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.607869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.607869 (E_RNA) where: Base-Base interactions energy: -87.050 where: short stacking energy: -44.766 Base-Backbone interact. energy: 0.094 local terms energy: -58.651421 where: bonds (distance) C4'-P energy: -10.948 bonds (distance) P-C4' energy: -16.919 flat angles C4'-P-C4' energy: -13.911 flat angles P-C4'-P energy: -9.262 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: 4, replica: 10 ===================================== Write number: 415 Temperature: 1.050000 Total energy: -125.139661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.139661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.139661 (E_RNA) where: Base-Base interactions energy: -67.389 where: short stacking energy: -50.262 Base-Backbone interact. energy: -0.248 local terms energy: -57.502991 where: bonds (distance) C4'-P energy: -8.742 bonds (distance) P-C4' energy: -15.257 flat angles C4'-P-C4' energy: -15.413 flat angles P-C4'-P energy: -5.029 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: 5, replica: 3 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -98.953445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.953445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.953445 (E_RNA) where: Base-Base interactions energy: -48.579 where: short stacking energy: -44.457 Base-Backbone interact. energy: -0.014 local terms energy: -50.360447 where: bonds (distance) C4'-P energy: -13.900 bonds (distance) P-C4' energy: -13.626 flat angles C4'-P-C4' energy: -11.624 flat angles P-C4'-P energy: -5.946 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: 6, replica: 8 ===================================== Write number: 415 Temperature: 1.150000 Total energy: -98.792274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.792274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.792274 (E_RNA) where: Base-Base interactions energy: -42.746 where: short stacking energy: -42.746 Base-Backbone interact. energy: -0.057 local terms energy: -55.989198 where: bonds (distance) C4'-P energy: -13.031 bonds (distance) P-C4' energy: -12.122 flat angles C4'-P-C4' energy: -14.896 flat angles P-C4'-P energy: -7.228 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: 7, replica: 1 ===================================== Write number: 415 Temperature: 1.200000 Total energy: -89.225510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.225510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.225510 (E_RNA) where: Base-Base interactions energy: -40.255 where: short stacking energy: -28.821 Base-Backbone interact. energy: -0.159 local terms energy: -48.811907 where: bonds (distance) C4'-P energy: -11.271 bonds (distance) P-C4' energy: -15.550 flat angles C4'-P-C4' energy: -9.232 flat angles P-C4'-P energy: -10.058 tors. eta vs tors. theta energy: -2.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 415 Temperature: 1.250000 Total energy: -82.113568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.113568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.113568 (E_RNA) where: Base-Base interactions energy: -29.905 where: short stacking energy: -29.905 Base-Backbone interact. energy: 1.767 local terms energy: -53.975458 where: bonds (distance) C4'-P energy: -11.901 bonds (distance) P-C4' energy: -16.248 flat angles C4'-P-C4' energy: -11.027 flat angles P-C4'-P energy: -8.247 tors. eta vs tors. theta energy: -6.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -85.158194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.158194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.158194 (E_RNA) where: Base-Base interactions energy: -34.115 where: short stacking energy: -27.005 Base-Backbone interact. energy: -0.195 local terms energy: -50.847982 where: bonds (distance) C4'-P energy: -11.888 bonds (distance) P-C4' energy: -15.162 flat angles C4'-P-C4' energy: -14.647 flat angles P-C4'-P energy: -8.055 tors. eta vs tors. theta energy: -1.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -77.834429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.834429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.834429 (E_RNA) where: Base-Base interactions energy: -28.505 where: short stacking energy: -25.244 Base-Backbone interact. energy: -0.293 local terms energy: -49.036218 where: bonds (distance) C4'-P energy: -15.444 bonds (distance) P-C4' energy: -15.096 flat angles C4'-P-C4' energy: -12.264 flat angles P-C4'-P energy: -5.767 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: 1, replica: 6 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -192.179850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.179850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.179850 (E_RNA) where: Base-Base interactions energy: -110.124 where: short stacking energy: -65.620 Base-Backbone interact. energy: -0.005 local terms energy: -82.050479 where: bonds (distance) C4'-P energy: -17.833 bonds (distance) P-C4' energy: -17.420 flat angles C4'-P-C4' energy: -16.860 flat angles P-C4'-P energy: -9.099 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: 2, replica: 2 ===================================== Write number: 416 Temperature: 0.950000 Total energy: -192.688402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.688402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.688402 (E_RNA) where: Base-Base interactions energy: -110.998 where: short stacking energy: -62.567 Base-Backbone interact. energy: -0.001 local terms energy: -81.688984 where: bonds (distance) C4'-P energy: -16.971 bonds (distance) P-C4' energy: -15.004 flat angles C4'-P-C4' energy: -17.390 flat angles P-C4'-P energy: -12.569 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: 3, replica: 10 ===================================== Write number: 416 Temperature: 1.000000 Total energy: -119.889187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.889187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.889187 (E_RNA) where: Base-Base interactions energy: -62.080 where: short stacking energy: -53.406 Base-Backbone interact. energy: -0.235 local terms energy: -57.574357 where: bonds (distance) C4'-P energy: -13.386 bonds (distance) P-C4' energy: -9.618 flat angles C4'-P-C4' energy: -13.155 flat angles P-C4'-P energy: -9.050 tors. eta vs tors. theta energy: -12.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 416 Temperature: 1.050000 Total energy: -147.686271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.686271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.686271 (E_RNA) where: Base-Base interactions energy: -84.893 where: short stacking energy: -41.417 Base-Backbone interact. energy: -0.542 local terms energy: -62.251563 where: bonds (distance) C4'-P energy: -13.882 bonds (distance) P-C4' energy: -15.985 flat angles C4'-P-C4' energy: -16.610 flat angles P-C4'-P energy: -12.997 tors. eta vs tors. theta energy: -2.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -108.390125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.390125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.390125 (E_RNA) where: Base-Base interactions energy: -45.653 where: short stacking energy: -45.653 Base-Backbone interact. energy: -0.126 local terms energy: -62.611808 where: bonds (distance) C4'-P energy: -15.845 bonds (distance) P-C4' energy: -15.122 flat angles C4'-P-C4' energy: -11.752 flat angles P-C4'-P energy: -8.291 tors. eta vs tors. theta energy: -11.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 416 Temperature: 1.150000 Total energy: -98.339510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.339510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.339510 (E_RNA) where: Base-Base interactions energy: -43.611 where: short stacking energy: -39.331 Base-Backbone interact. energy: -0.092 local terms energy: -54.636097 where: bonds (distance) C4'-P energy: -13.092 bonds (distance) P-C4' energy: -12.970 flat angles C4'-P-C4' energy: -11.931 flat angles P-C4'-P energy: -9.946 tors. eta vs tors. theta energy: -6.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -100.211955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.211955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.211955 (E_RNA) where: Base-Base interactions energy: -43.276 where: short stacking energy: -41.884 Base-Backbone interact. energy: -0.019 local terms energy: -56.917696 where: bonds (distance) C4'-P energy: -12.790 bonds (distance) P-C4' energy: -15.378 flat angles C4'-P-C4' energy: -11.828 flat angles P-C4'-P energy: -5.273 tors. eta vs tors. theta energy: -11.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -91.138357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.138357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.138357 (E_RNA) where: Base-Base interactions energy: -44.060 where: short stacking energy: -42.570 Base-Backbone interact. energy: -0.200 local terms energy: -46.878422 where: bonds (distance) C4'-P energy: -9.756 bonds (distance) P-C4' energy: -12.099 flat angles C4'-P-C4' energy: -11.553 flat angles P-C4'-P energy: -6.132 tors. eta vs tors. theta energy: -7.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 416 Temperature: 1.300000 Total energy: -91.458057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.458057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.458057 (E_RNA) where: Base-Base interactions energy: -44.789 where: short stacking energy: -35.264 Base-Backbone interact. energy: 0.753 local terms energy: -47.421896 where: bonds (distance) C4'-P energy: -16.512 bonds (distance) P-C4' energy: -11.445 flat angles C4'-P-C4' energy: -10.911 flat angles P-C4'-P energy: -4.449 tors. eta vs tors. theta energy: -4.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -75.923865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.923865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.923865 (E_RNA) where: Base-Base interactions energy: -31.284 where: short stacking energy: -25.289 Base-Backbone interact. energy: -0.249 local terms energy: -44.391850 where: bonds (distance) C4'-P energy: -5.420 bonds (distance) P-C4' energy: -17.954 flat angles C4'-P-C4' energy: -13.774 flat angles P-C4'-P energy: -11.887 tors. eta vs tors. theta energy: 4.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -192.421081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.421081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.421081 (E_RNA) where: Base-Base interactions energy: -120.411 where: short stacking energy: -66.227 Base-Backbone interact. energy: -0.002 local terms energy: -72.008328 where: bonds (distance) C4'-P energy: -14.121 bonds (distance) P-C4' energy: -18.197 flat angles C4'-P-C4' energy: -16.369 flat angles P-C4'-P energy: -6.772 tors. eta vs tors. theta energy: -16.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -193.244856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.244856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.244856 (E_RNA) where: Base-Base interactions energy: -121.866 where: short stacking energy: -71.745 Base-Backbone interact. energy: -0.528 local terms energy: -70.850335 where: bonds (distance) C4'-P energy: -13.156 bonds (distance) P-C4' energy: -18.246 flat angles C4'-P-C4' energy: -12.960 flat angles P-C4'-P energy: -10.032 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: 3, replica: 10 ===================================== Write number: 417 Temperature: 1.000000 Total energy: -121.699517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.699517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.699517 (E_RNA) where: Base-Base interactions energy: -55.674 where: short stacking energy: -51.288 Base-Backbone interact. energy: -0.125 local terms energy: -65.900900 where: bonds (distance) C4'-P energy: -13.013 bonds (distance) P-C4' energy: -13.912 flat angles C4'-P-C4' energy: -16.135 flat angles P-C4'-P energy: -9.057 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: 4, replica: 8 ===================================== Write number: 417 Temperature: 1.050000 Total energy: -110.875133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.875133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.875133 (E_RNA) where: Base-Base interactions energy: -42.373 where: short stacking energy: -42.373 Base-Backbone interact. energy: -0.059 local terms energy: -68.443249 where: bonds (distance) C4'-P energy: -16.989 bonds (distance) P-C4' energy: -9.674 flat angles C4'-P-C4' energy: -15.835 flat angles P-C4'-P energy: -10.267 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: 5, replica: 7 ===================================== Write number: 417 Temperature: 1.100000 Total energy: -113.205344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.205344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.205344 (E_RNA) where: Base-Base interactions energy: -56.324 where: short stacking energy: -24.769 Base-Backbone interact. energy: -0.405 local terms energy: -56.476676 where: bonds (distance) C4'-P energy: -16.566 bonds (distance) P-C4' energy: -17.556 flat angles C4'-P-C4' energy: -13.517 flat angles P-C4'-P energy: -8.641 tors. eta vs tors. theta energy: -0.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 417 Temperature: 1.150000 Total energy: -115.999140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.999140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.999140 (E_RNA) where: Base-Base interactions energy: -48.086 where: short stacking energy: -48.086 Base-Backbone interact. energy: -0.227 local terms energy: -67.685896 where: bonds (distance) C4'-P energy: -17.283 bonds (distance) P-C4' energy: -15.601 flat angles C4'-P-C4' energy: -14.391 flat angles P-C4'-P energy: -8.842 tors. eta vs tors. theta energy: -11.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 417 Temperature: 1.200000 Total energy: -86.198892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.198892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.198892 (E_RNA) where: Base-Base interactions energy: -29.531 where: short stacking energy: -26.571 Base-Backbone interact. energy: -0.163 local terms energy: -56.504860 where: bonds (distance) C4'-P energy: -13.163 bonds (distance) P-C4' energy: -13.221 flat angles C4'-P-C4' energy: -14.708 flat angles P-C4'-P energy: -10.117 tors. eta vs tors. theta energy: -5.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -93.670003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.670003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.670003 (E_RNA) where: Base-Base interactions energy: -40.647 where: short stacking energy: -40.647 Base-Backbone interact. energy: -0.196 local terms energy: -52.826997 where: bonds (distance) C4'-P energy: -14.090 bonds (distance) P-C4' energy: -12.089 flat angles C4'-P-C4' energy: -10.978 flat angles P-C4'-P energy: -7.866 tors. eta vs tors. theta energy: -7.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -87.175298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.175298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.175298 (E_RNA) where: Base-Base interactions energy: -33.646 where: short stacking energy: -33.646 Base-Backbone interact. energy: -0.119 local terms energy: -53.410769 where: bonds (distance) C4'-P energy: -13.217 bonds (distance) P-C4' energy: -11.626 flat angles C4'-P-C4' energy: -11.894 flat angles P-C4'-P energy: -8.319 tors. eta vs tors. theta energy: -8.354 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: 10, replica: 5 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -71.406411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.406411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.406411 (E_RNA) where: Base-Base interactions energy: -25.745 where: short stacking energy: -25.221 Base-Backbone interact. energy: -0.506 local terms energy: -45.156136 where: bonds (distance) C4'-P energy: -9.719 bonds (distance) P-C4' energy: -14.360 flat angles C4'-P-C4' energy: -9.524 flat angles P-C4'-P energy: -10.613 tors. eta vs tors. theta energy: -0.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -204.762580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.762580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.762580 (E_RNA) where: Base-Base interactions energy: -127.073 where: short stacking energy: -67.188 Base-Backbone interact. energy: 0.260 local terms energy: -77.949860 where: bonds (distance) C4'-P energy: -14.087 bonds (distance) P-C4' energy: -15.405 flat angles C4'-P-C4' energy: -16.689 flat angles P-C4'-P energy: -11.521 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: 2, replica: 6 ===================================== Write number: 418 Temperature: 0.950000 Total energy: -194.680105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.680105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.680105 (E_RNA) where: Base-Base interactions energy: -119.863 where: short stacking energy: -66.995 Base-Backbone interact. energy: -0.288 local terms energy: -74.529789 where: bonds (distance) C4'-P energy: -15.213 bonds (distance) P-C4' energy: -15.056 flat angles C4'-P-C4' energy: -17.004 flat angles P-C4'-P energy: -10.247 tors. eta vs tors. theta energy: -17.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 418 Temperature: 1.000000 Total energy: -123.366168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.366168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.366168 (E_RNA) where: Base-Base interactions energy: -56.819 where: short stacking energy: -56.819 Base-Backbone interact. energy: -0.004 local terms energy: -66.543825 where: bonds (distance) C4'-P energy: -10.760 bonds (distance) P-C4' energy: -15.554 flat angles C4'-P-C4' energy: -14.905 flat angles P-C4'-P energy: -10.130 tors. eta vs tors. theta energy: -15.194 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: 8 ===================================== Write number: 418 Temperature: 1.050000 Total energy: -112.657068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.657068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.657068 (E_RNA) where: Base-Base interactions energy: -59.618 where: short stacking energy: -34.367 Base-Backbone interact. energy: -0.880 local terms energy: -52.158378 where: bonds (distance) C4'-P energy: -8.441 bonds (distance) P-C4' energy: -14.440 flat angles C4'-P-C4' energy: -12.982 flat angles P-C4'-P energy: -11.966 tors. eta vs tors. theta energy: -4.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 418 Temperature: 1.100000 Total energy: -102.820862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.820862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.820862 (E_RNA) where: Base-Base interactions energy: -46.373 where: short stacking energy: -41.846 Base-Backbone interact. energy: -0.151 local terms energy: -56.297018 where: bonds (distance) C4'-P energy: -16.934 bonds (distance) P-C4' energy: -7.710 flat angles C4'-P-C4' energy: -11.669 flat angles P-C4'-P energy: -10.208 tors. eta vs tors. theta energy: -9.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 418 Temperature: 1.150000 Total energy: -101.964404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.964404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.964404 (E_RNA) where: Base-Base interactions energy: -44.513 where: short stacking energy: -44.513 Base-Backbone interact. energy: -0.145 local terms energy: -57.306165 where: bonds (distance) C4'-P energy: -10.252 bonds (distance) P-C4' energy: -9.408 flat angles C4'-P-C4' energy: -14.127 flat angles P-C4'-P energy: -11.481 tors. eta vs tors. theta energy: -12.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 418 Temperature: 1.200000 Total energy: -81.868778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.868778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.868778 (E_RNA) where: Base-Base interactions energy: -42.912 where: short stacking energy: -18.982 Base-Backbone interact. energy: -0.326 local terms energy: -38.630574 where: bonds (distance) C4'-P energy: -12.068 bonds (distance) P-C4' energy: -16.470 flat angles C4'-P-C4' energy: -8.083 flat angles P-C4'-P energy: -6.752 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: 8, replica: 9 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -82.471467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.471467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.471467 (E_RNA) where: Base-Base interactions energy: -37.322 where: short stacking energy: -27.296 Base-Backbone interact. energy: -0.172 local terms energy: -44.977527 where: bonds (distance) C4'-P energy: -11.396 bonds (distance) P-C4' energy: -10.339 flat angles C4'-P-C4' energy: -8.442 flat angles P-C4'-P energy: -12.963 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: 9, replica: 5 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -82.711559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.711559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.711559 (E_RNA) where: Base-Base interactions energy: -27.637 where: short stacking energy: -27.637 Base-Backbone interact. energy: -0.666 local terms energy: -54.408959 where: bonds (distance) C4'-P energy: -11.681 bonds (distance) P-C4' energy: -13.085 flat angles C4'-P-C4' energy: -12.572 flat angles P-C4'-P energy: -9.052 tors. eta vs tors. theta energy: -8.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -72.917459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.917459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.917459 (E_RNA) where: Base-Base interactions energy: -25.963 where: short stacking energy: -25.847 Base-Backbone interact. energy: -0.248 local terms energy: -46.707136 where: bonds (distance) C4'-P energy: -13.374 bonds (distance) P-C4' energy: -13.923 flat angles C4'-P-C4' energy: -11.580 flat angles P-C4'-P energy: -8.326 tors. eta vs tors. theta energy: 0.495 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: 1, replica: 2 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -195.957279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.957279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.957279 (E_RNA) where: Base-Base interactions energy: -115.631 where: short stacking energy: -61.490 Base-Backbone interact. energy: -0.524 local terms energy: -79.802788 where: bonds (distance) C4'-P energy: -17.025 bonds (distance) P-C4' energy: -17.975 flat angles C4'-P-C4' energy: -14.108 flat angles P-C4'-P energy: -12.615 tors. eta vs tors. theta energy: -18.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 419 Temperature: 0.950000 Total energy: -181.297090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.297090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.297090 (E_RNA) where: Base-Base interactions energy: -116.685 where: short stacking energy: -60.996 Base-Backbone interact. energy: -0.131 local terms energy: -64.481505 where: bonds (distance) C4'-P energy: -7.896 bonds (distance) P-C4' energy: -12.096 flat angles C4'-P-C4' energy: -14.838 flat angles P-C4'-P energy: -11.684 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: 10 ===================================== Write number: 419 Temperature: 1.000000 Total energy: -127.595243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.595243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.595243 (E_RNA) where: Base-Base interactions energy: -61.157 where: short stacking energy: -48.681 Base-Backbone interact. energy: -0.004 local terms energy: -66.434011 where: bonds (distance) C4'-P energy: -11.465 bonds (distance) P-C4' energy: -14.463 flat angles C4'-P-C4' energy: -14.897 flat angles P-C4'-P energy: -13.185 tors. eta vs tors. theta energy: -12.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 419 Temperature: 1.050000 Total energy: -116.260441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.260441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.260441 (E_RNA) where: Base-Base interactions energy: -46.079 where: short stacking energy: -46.079 Base-Backbone interact. energy: -0.208 local terms energy: -69.973274 where: bonds (distance) C4'-P energy: -14.831 bonds (distance) P-C4' energy: -17.852 flat angles C4'-P-C4' energy: -15.000 flat angles P-C4'-P energy: -11.933 tors. eta vs tors. theta energy: -10.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -135.245394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.245394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.245394 (E_RNA) where: Base-Base interactions energy: -78.886 where: short stacking energy: -35.412 Base-Backbone interact. energy: -0.498 local terms energy: -55.861399 where: bonds (distance) C4'-P energy: -15.896 bonds (distance) P-C4' energy: -16.267 flat angles C4'-P-C4' energy: -11.901 flat angles P-C4'-P energy: -8.131 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: 6, replica: 4 ===================================== Write number: 419 Temperature: 1.150000 Total energy: -101.875250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.875250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.875250 (E_RNA) where: Base-Base interactions energy: -46.203 where: short stacking energy: -27.258 Base-Backbone interact. energy: -0.445 local terms energy: -55.227948 where: bonds (distance) C4'-P energy: -15.995 bonds (distance) P-C4' energy: -13.769 flat angles C4'-P-C4' energy: -14.796 flat angles P-C4'-P energy: -7.234 tors. eta vs tors. theta energy: -3.434 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: 7 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -83.250432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.250432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.250432 (E_RNA) where: Base-Base interactions energy: -34.245 where: short stacking energy: -28.875 Base-Backbone interact. energy: 0.050 local terms energy: -49.055185 where: bonds (distance) C4'-P energy: -13.056 bonds (distance) P-C4' energy: -10.698 flat angles C4'-P-C4' energy: -11.001 flat angles P-C4'-P energy: -8.608 tors. eta vs tors. theta energy: -5.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 419 Temperature: 1.250000 Total energy: -83.733256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.733256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.733256 (E_RNA) where: Base-Base interactions energy: -31.449 where: short stacking energy: -30.819 Base-Backbone interact. energy: 0.664 local terms energy: -52.948617 where: bonds (distance) C4'-P energy: -12.410 bonds (distance) P-C4' energy: -15.536 flat angles C4'-P-C4' energy: -10.928 flat angles P-C4'-P energy: -8.950 tors. eta vs tors. theta energy: -5.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 419 Temperature: 1.300000 Total energy: -91.110765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.110765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.110765 (E_RNA) where: Base-Base interactions energy: -32.642 where: short stacking energy: -26.788 Base-Backbone interact. energy: -0.199 local terms energy: -58.269754 where: bonds (distance) C4'-P energy: -13.486 bonds (distance) P-C4' energy: -12.764 flat angles C4'-P-C4' energy: -16.113 flat angles P-C4'-P energy: -9.092 tors. eta vs tors. theta energy: -6.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -78.237717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.237717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.237717 (E_RNA) where: Base-Base interactions energy: -27.555 where: short stacking energy: -26.839 Base-Backbone interact. energy: 1.408 local terms energy: -52.091209 where: bonds (distance) C4'-P energy: -11.742 bonds (distance) P-C4' energy: -14.030 flat angles C4'-P-C4' energy: -13.877 flat angles P-C4'-P energy: -9.365 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: 420 Temperature: 0.900000 Total energy: -191.139830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.139830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.139830 (E_RNA) where: Base-Base interactions energy: -119.506 where: short stacking energy: -65.478 Base-Backbone interact. energy: -0.314 local terms energy: -71.319872 where: bonds (distance) C4'-P energy: -15.892 bonds (distance) P-C4' energy: -15.072 flat angles C4'-P-C4' energy: -14.681 flat angles P-C4'-P energy: -10.677 tors. eta vs tors. theta energy: -14.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 420 Temperature: 0.950000 Total energy: -157.602207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.602207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.602207 (E_RNA) where: Base-Base interactions energy: -91.858 where: short stacking energy: -51.602 Base-Backbone interact. energy: -0.628 local terms energy: -65.116674 where: bonds (distance) C4'-P energy: -13.685 bonds (distance) P-C4' energy: -16.618 flat angles C4'-P-C4' energy: -13.647 flat angles P-C4'-P energy: -9.439 tors. eta vs tors. theta energy: -11.727 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: 10 ===================================== Write number: 420 Temperature: 1.000000 Total energy: -145.894292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.894292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.894292 (E_RNA) where: Base-Base interactions energy: -69.426 where: short stacking energy: -62.177 Base-Backbone interact. energy: -0.069 local terms energy: -76.399231 where: bonds (distance) C4'-P energy: -13.528 bonds (distance) P-C4' energy: -17.724 flat angles C4'-P-C4' energy: -17.448 flat angles P-C4'-P energy: -9.019 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: 4, replica: 3 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -98.091194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.091194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.091194 (E_RNA) where: Base-Base interactions energy: -46.175 where: short stacking energy: -38.545 Base-Backbone interact. energy: -0.177 local terms energy: -51.739644 where: bonds (distance) C4'-P energy: -13.181 bonds (distance) P-C4' energy: -16.084 flat angles C4'-P-C4' energy: -11.263 flat angles P-C4'-P energy: -7.164 tors. eta vs tors. theta energy: -4.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -112.401641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.401641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.401641 (E_RNA) where: Base-Base interactions energy: -52.249 where: short stacking energy: -28.377 Base-Backbone interact. energy: -0.175 local terms energy: -59.978281 where: bonds (distance) C4'-P energy: -17.050 bonds (distance) P-C4' energy: -14.526 flat angles C4'-P-C4' energy: -15.856 flat angles P-C4'-P energy: -9.146 tors. eta vs tors. theta energy: -3.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -104.683437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.683437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.683437 (E_RNA) where: Base-Base interactions energy: -61.342 where: short stacking energy: -28.938 Base-Backbone interact. energy: 2.428 local terms energy: -45.769615 where: bonds (distance) C4'-P energy: -8.672 bonds (distance) P-C4' energy: -13.363 flat angles C4'-P-C4' energy: -11.689 flat angles P-C4'-P energy: -9.988 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: 5 ===================================== Write number: 420 Temperature: 1.200000 Total energy: -84.370078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.370078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.370078 (E_RNA) where: Base-Base interactions energy: -31.106 where: short stacking energy: -26.907 Base-Backbone interact. energy: -0.064 local terms energy: -53.199324 where: bonds (distance) C4'-P energy: -14.148 bonds (distance) P-C4' energy: -15.777 flat angles C4'-P-C4' energy: -11.477 flat angles P-C4'-P energy: -9.335 tors. eta vs tors. theta energy: -2.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -94.020253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.020253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.020253 (E_RNA) where: Base-Base interactions energy: -35.511 where: short stacking energy: -33.556 Base-Backbone interact. energy: -0.131 local terms energy: -58.378103 where: bonds (distance) C4'-P energy: -14.132 bonds (distance) P-C4' energy: -17.563 flat angles C4'-P-C4' energy: -6.420 flat angles P-C4'-P energy: -9.303 tors. eta vs tors. theta energy: -10.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -83.323277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.323277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.323277 (E_RNA) where: Base-Base interactions energy: -26.996 where: short stacking energy: -21.743 Base-Backbone interact. energy: -0.119 local terms energy: -56.208990 where: bonds (distance) C4'-P energy: -14.131 bonds (distance) P-C4' energy: -11.474 flat angles C4'-P-C4' energy: -16.175 flat angles P-C4'-P energy: -10.559 tors. eta vs tors. theta energy: -3.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -82.374698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.374698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.374698 (E_RNA) where: Base-Base interactions energy: -27.520 where: short stacking energy: -27.164 Base-Backbone interact. energy: 0.487 local terms energy: -55.341481 where: bonds (distance) C4'-P energy: -14.766 bonds (distance) P-C4' energy: -14.278 flat angles C4'-P-C4' energy: -7.149 flat angles P-C4'-P energy: -10.887 tors. eta vs tors. theta energy: -8.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -193.470762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.470762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.470762 (E_RNA) where: Base-Base interactions energy: -114.812 where: short stacking energy: -61.729 Base-Backbone interact. energy: -0.512 local terms energy: -78.146995 where: bonds (distance) C4'-P energy: -17.319 bonds (distance) P-C4' energy: -14.660 flat angles C4'-P-C4' energy: -15.409 flat angles P-C4'-P energy: -12.323 tors. eta vs tors. theta energy: -18.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 421 Temperature: 0.950000 Total energy: -170.218101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.218101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.218101 (E_RNA) where: Base-Base interactions energy: -98.550 where: short stacking energy: -58.186 Base-Backbone interact. energy: -0.206 local terms energy: -71.461554 where: bonds (distance) C4'-P energy: -15.150 bonds (distance) P-C4' energy: -12.204 flat angles C4'-P-C4' energy: -17.473 flat angles P-C4'-P energy: -11.097 tors. eta vs tors. theta energy: -15.538 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: 10 ===================================== Write number: 421 Temperature: 1.000000 Total energy: -116.696923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.696923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.696923 (E_RNA) where: Base-Base interactions energy: -52.309 where: short stacking energy: -43.492 Base-Backbone interact. energy: -0.248 local terms energy: -64.139269 where: bonds (distance) C4'-P energy: -15.619 bonds (distance) P-C4' energy: -15.226 flat angles C4'-P-C4' energy: -13.362 flat angles P-C4'-P energy: -10.907 tors. eta vs tors. theta energy: -9.026 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: 4, replica: 4 ===================================== Write number: 421 Temperature: 1.050000 Total energy: -110.680008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.680008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.680008 (E_RNA) where: Base-Base interactions energy: -54.043 where: short stacking energy: -45.843 Base-Backbone interact. energy: -0.020 local terms energy: -56.617083 where: bonds (distance) C4'-P energy: -15.348 bonds (distance) P-C4' energy: -16.340 flat angles C4'-P-C4' energy: -13.807 flat angles P-C4'-P energy: -3.171 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: 5, replica: 3 ===================================== Write number: 421 Temperature: 1.100000 Total energy: -99.942041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.942041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.942041 (E_RNA) where: Base-Base interactions energy: -40.064 where: short stacking energy: -31.260 Base-Backbone interact. energy: -0.020 local terms energy: -59.857409 where: bonds (distance) C4'-P energy: -13.817 bonds (distance) P-C4' energy: -17.576 flat angles C4'-P-C4' energy: -13.139 flat angles P-C4'-P energy: -6.760 tors. eta vs tors. theta energy: -8.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -104.739838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.739838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.739838 (E_RNA) where: Base-Base interactions energy: -44.057 where: short stacking energy: -42.077 Base-Backbone interact. energy: -0.008 local terms energy: -60.674257 where: bonds (distance) C4'-P energy: -13.436 bonds (distance) P-C4' energy: -13.259 flat angles C4'-P-C4' energy: -12.829 flat angles P-C4'-P energy: -8.527 tors. eta vs tors. theta energy: -12.623 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: 7, replica: 5 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -82.513971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.513971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.513971 (E_RNA) where: Base-Base interactions energy: -33.671 where: short stacking energy: -26.315 Base-Backbone interact. energy: -0.361 local terms energy: -48.481798 where: bonds (distance) C4'-P energy: -14.060 bonds (distance) P-C4' energy: -15.078 flat angles C4'-P-C4' energy: -8.268 flat angles P-C4'-P energy: -7.490 tors. eta vs tors. theta energy: -3.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -87.467606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.467606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.467606 (E_RNA) where: Base-Base interactions energy: -36.155 where: short stacking energy: -36.155 Base-Backbone interact. energy: -0.037 local terms energy: -51.275136 where: bonds (distance) C4'-P energy: -14.085 bonds (distance) P-C4' energy: -12.132 flat angles C4'-P-C4' energy: -11.051 flat angles P-C4'-P energy: -9.980 tors. eta vs tors. theta energy: -4.026 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: 9, replica: 7 ===================================== Write number: 421 Temperature: 1.300000 Total energy: -74.078329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.078329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.078329 (E_RNA) where: Base-Base interactions energy: -34.204 where: short stacking energy: -22.673 Base-Backbone interact. energy: -0.199 local terms energy: -39.674695 where: bonds (distance) C4'-P energy: -11.371 bonds (distance) P-C4' energy: -13.725 flat angles C4'-P-C4' energy: -13.386 flat angles P-C4'-P energy: -6.164 tors. eta vs tors. theta energy: 4.971 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: 1 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -73.532562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.532562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.532562 (E_RNA) where: Base-Base interactions energy: -21.234 where: short stacking energy: -21.234 Base-Backbone interact. energy: -0.167 local terms energy: -52.131001 where: bonds (distance) C4'-P energy: -13.598 bonds (distance) P-C4' energy: -13.079 flat angles C4'-P-C4' energy: -11.443 flat angles P-C4'-P energy: -8.616 tors. eta vs tors. theta energy: -5.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -196.939504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.939504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.939504 (E_RNA) where: Base-Base interactions energy: -118.956 where: short stacking energy: -64.519 Base-Backbone interact. energy: -0.062 local terms energy: -77.922299 where: bonds (distance) C4'-P energy: -15.461 bonds (distance) P-C4' energy: -14.694 flat angles C4'-P-C4' energy: -17.334 flat angles P-C4'-P energy: -13.074 tors. eta vs tors. theta energy: -17.360 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: 6 ===================================== Write number: 422 Temperature: 0.950000 Total energy: -151.270402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.270402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.270402 (E_RNA) where: Base-Base interactions energy: -78.877 where: short stacking energy: -44.891 Base-Backbone interact. energy: 0.172 local terms energy: -72.565501 where: bonds (distance) C4'-P energy: -15.945 bonds (distance) P-C4' energy: -18.930 flat angles C4'-P-C4' energy: -16.819 flat angles P-C4'-P energy: -9.283 tors. eta vs tors. theta energy: -11.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 422 Temperature: 1.000000 Total energy: -132.192093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.192093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.192093 (E_RNA) where: Base-Base interactions energy: -61.495 where: short stacking energy: -61.495 Base-Backbone interact. energy: -0.127 local terms energy: -70.570119 where: bonds (distance) C4'-P energy: -12.996 bonds (distance) P-C4' energy: -16.744 flat angles C4'-P-C4' energy: -13.390 flat angles P-C4'-P energy: -7.321 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: 4, replica: 4 ===================================== Write number: 422 Temperature: 1.050000 Total energy: -129.837620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.837620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.837620 (E_RNA) where: Base-Base interactions energy: -75.923 where: short stacking energy: -38.225 Base-Backbone interact. energy: -0.222 local terms energy: -53.692298 where: bonds (distance) C4'-P energy: -14.272 bonds (distance) P-C4' energy: -14.247 flat angles C4'-P-C4' energy: -15.580 flat angles P-C4'-P energy: -7.493 tors. eta vs tors. theta energy: -2.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -120.893575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.893575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.893575 (E_RNA) where: Base-Base interactions energy: -54.477 where: short stacking energy: -54.477 Base-Backbone interact. energy: 0.502 local terms energy: -66.919226 where: bonds (distance) C4'-P energy: -15.320 bonds (distance) P-C4' energy: -14.846 flat angles C4'-P-C4' energy: -16.555 flat angles P-C4'-P energy: -6.856 tors. eta vs tors. theta energy: -13.343 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: 6, replica: 8 ===================================== Write number: 422 Temperature: 1.150000 Total energy: -97.583817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.583817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.583817 (E_RNA) where: Base-Base interactions energy: -42.341 where: short stacking energy: -35.865 Base-Backbone interact. energy: -0.013 local terms energy: -55.230032 where: bonds (distance) C4'-P energy: -11.569 bonds (distance) P-C4' energy: -12.450 flat angles C4'-P-C4' energy: -14.691 flat angles P-C4'-P energy: -10.987 tors. eta vs tors. theta energy: -5.534 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: 9 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -93.454354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.454354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.454354 (E_RNA) where: Base-Base interactions energy: -40.773 where: short stacking energy: -32.980 Base-Backbone interact. energy: -0.115 local terms energy: -52.566267 where: bonds (distance) C4'-P energy: -11.821 bonds (distance) P-C4' energy: -16.324 flat angles C4'-P-C4' energy: -13.110 flat angles P-C4'-P energy: -4.724 tors. eta vs tors. theta energy: -6.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 422 Temperature: 1.250000 Total energy: -85.800748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.800748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.800748 (E_RNA) where: Base-Base interactions energy: -27.249 where: short stacking energy: -27.233 Base-Backbone interact. energy: -0.046 local terms energy: -58.505801 where: bonds (distance) C4'-P energy: -11.636 bonds (distance) P-C4' energy: -16.294 flat angles C4'-P-C4' energy: -13.660 flat angles P-C4'-P energy: -8.586 tors. eta vs tors. theta energy: -8.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 422 Temperature: 1.300000 Total energy: -84.847963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.847963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.847963 (E_RNA) where: Base-Base interactions energy: -37.993 where: short stacking energy: -28.156 Base-Backbone interact. energy: 1.577 local terms energy: -48.431453 where: bonds (distance) C4'-P energy: -16.561 bonds (distance) P-C4' energy: -18.694 flat angles C4'-P-C4' energy: -8.809 flat angles P-C4'-P energy: -2.181 tors. eta vs tors. theta energy: -2.186 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: 422 Temperature: 1.350000 Total energy: -85.850324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.850324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.850324 (E_RNA) where: Base-Base interactions energy: -41.851 where: short stacking energy: -22.085 Base-Backbone interact. energy: -0.352 local terms energy: -43.647484 where: bonds (distance) C4'-P energy: -13.049 bonds (distance) P-C4' energy: -6.940 flat angles C4'-P-C4' energy: -11.359 flat angles P-C4'-P energy: -7.548 tors. eta vs tors. theta energy: -4.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -193.955307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.955307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.955307 (E_RNA) where: Base-Base interactions energy: -120.673 where: short stacking energy: -74.783 Base-Backbone interact. energy: -0.043 local terms energy: -73.239716 where: bonds (distance) C4'-P energy: -10.428 bonds (distance) P-C4' energy: -13.623 flat angles C4'-P-C4' energy: -16.541 flat angles P-C4'-P energy: -10.656 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: 2, replica: 6 ===================================== Write number: 423 Temperature: 0.950000 Total energy: -145.766919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.766919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.766919 (E_RNA) where: Base-Base interactions energy: -73.502 where: short stacking energy: -51.665 Base-Backbone interact. energy: -0.531 local terms energy: -71.733753 where: bonds (distance) C4'-P energy: -10.978 bonds (distance) P-C4' energy: -17.491 flat angles C4'-P-C4' energy: -16.870 flat angles P-C4'-P energy: -10.652 tors. eta vs tors. theta energy: -15.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -115.279691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.279691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.279691 (E_RNA) where: Base-Base interactions energy: -46.222 where: short stacking energy: -46.222 Base-Backbone interact. energy: -0.002 local terms energy: -69.056230 where: bonds (distance) C4'-P energy: -13.817 bonds (distance) P-C4' energy: -14.222 flat angles C4'-P-C4' energy: -14.715 flat angles P-C4'-P energy: -13.802 tors. eta vs tors. theta energy: -12.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 423 Temperature: 1.050000 Total energy: -129.086185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.086185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.086185 (E_RNA) where: Base-Base interactions energy: -59.260 where: short stacking energy: -45.687 Base-Backbone interact. energy: -0.088 local terms energy: -69.737585 where: bonds (distance) C4'-P energy: -15.878 bonds (distance) P-C4' energy: -15.737 flat angles C4'-P-C4' energy: -14.662 flat angles P-C4'-P energy: -7.857 tors. eta vs tors. theta energy: -15.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 423 Temperature: 1.100000 Total energy: -112.274659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.274659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.274659 (E_RNA) where: Base-Base interactions energy: -52.097 where: short stacking energy: -37.553 Base-Backbone interact. energy: -0.103 local terms energy: -60.075026 where: bonds (distance) C4'-P energy: -17.095 bonds (distance) P-C4' energy: -13.229 flat angles C4'-P-C4' energy: -14.303 flat angles P-C4'-P energy: -5.746 tors. eta vs tors. theta energy: -9.701 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: 6, replica: 9 ===================================== Write number: 423 Temperature: 1.150000 Total energy: -99.933213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.933213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.933213 (E_RNA) where: Base-Base interactions energy: -47.659 where: short stacking energy: -28.426 Base-Backbone interact. energy: -0.356 local terms energy: -51.918537 where: bonds (distance) C4'-P energy: -12.580 bonds (distance) P-C4' energy: -13.813 flat angles C4'-P-C4' energy: -12.909 flat angles P-C4'-P energy: -9.627 tors. eta vs tors. theta energy: -2.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 423 Temperature: 1.200000 Total energy: -90.340529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.340529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.340529 (E_RNA) where: Base-Base interactions energy: -34.528 where: short stacking energy: -34.528 Base-Backbone interact. energy: -0.154 local terms energy: -55.658254 where: bonds (distance) C4'-P energy: -13.158 bonds (distance) P-C4' energy: -14.544 flat angles C4'-P-C4' energy: -12.517 flat angles P-C4'-P energy: -10.030 tors. eta vs tors. theta energy: -5.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -82.975417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.975417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.975417 (E_RNA) where: Base-Base interactions energy: -27.016 where: short stacking energy: -27.016 Base-Backbone interact. energy: -0.631 local terms energy: -55.328645 where: bonds (distance) C4'-P energy: -14.861 bonds (distance) P-C4' energy: -11.628 flat angles C4'-P-C4' energy: -14.237 flat angles P-C4'-P energy: -10.063 tors. eta vs tors. theta energy: -4.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -85.366664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.366664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.366664 (E_RNA) where: Base-Base interactions energy: -31.788 where: short stacking energy: -31.788 Base-Backbone interact. energy: 0.023 local terms energy: -53.601731 where: bonds (distance) C4'-P energy: -15.167 bonds (distance) P-C4' energy: -6.552 flat angles C4'-P-C4' energy: -14.175 flat angles P-C4'-P energy: -9.479 tors. eta vs tors. theta energy: -8.229 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: 10, replica: 7 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -79.756567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.756567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.756567 (E_RNA) where: Base-Base interactions energy: -27.916 where: short stacking energy: -26.344 Base-Backbone interact. energy: 0.078 local terms energy: -51.919167 where: bonds (distance) C4'-P energy: -14.591 bonds (distance) P-C4' energy: -12.884 flat angles C4'-P-C4' energy: -14.053 flat angles P-C4'-P energy: -5.942 tors. eta vs tors. theta energy: -4.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -211.764078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.764078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.764078 (E_RNA) where: Base-Base interactions energy: -125.524 where: short stacking energy: -74.419 Base-Backbone interact. energy: -0.833 local terms energy: -85.407076 where: bonds (distance) C4'-P energy: -15.535 bonds (distance) P-C4' energy: -16.774 flat angles C4'-P-C4' energy: -17.421 flat angles P-C4'-P energy: -13.681 tors. eta vs tors. theta energy: -21.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 424 Temperature: 0.950000 Total energy: -138.928387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.928387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.928387 (E_RNA) where: Base-Base interactions energy: -69.921 where: short stacking energy: -44.629 Base-Backbone interact. energy: -0.017 local terms energy: -68.990911 where: bonds (distance) C4'-P energy: -14.874 bonds (distance) P-C4' energy: -15.072 flat angles C4'-P-C4' energy: -17.702 flat angles P-C4'-P energy: -9.767 tors. eta vs tors. theta energy: -11.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 424 Temperature: 1.000000 Total energy: -149.385814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.385814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.385814 (E_RNA) where: Base-Base interactions energy: -89.937 where: short stacking energy: -46.224 Base-Backbone interact. energy: -0.353 local terms energy: -59.095938 where: bonds (distance) C4'-P energy: -10.198 bonds (distance) P-C4' energy: -16.352 flat angles C4'-P-C4' energy: -15.364 flat angles P-C4'-P energy: -6.829 tors. eta vs tors. theta energy: -10.352 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: 10 ===================================== Write number: 424 Temperature: 1.050000 Total energy: -120.763064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.763064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.763064 (E_RNA) where: Base-Base interactions energy: -58.753 where: short stacking energy: -33.896 Base-Backbone interact. energy: -0.030 local terms energy: -61.980104 where: bonds (distance) C4'-P energy: -15.648 bonds (distance) P-C4' energy: -15.670 flat angles C4'-P-C4' energy: -13.486 flat angles P-C4'-P energy: -10.463 tors. eta vs tors. theta energy: -6.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 424 Temperature: 1.100000 Total energy: -102.873833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.873833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.873833 (E_RNA) where: Base-Base interactions energy: -41.297 where: short stacking energy: -41.200 Base-Backbone interact. energy: -0.018 local terms energy: -61.558432 where: bonds (distance) C4'-P energy: -14.508 bonds (distance) P-C4' energy: -17.461 flat angles C4'-P-C4' energy: -10.255 flat angles P-C4'-P energy: -10.241 tors. eta vs tors. theta energy: -9.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 424 Temperature: 1.150000 Total energy: -84.203544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.203544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.203544 (E_RNA) where: Base-Base interactions energy: -39.100 where: short stacking energy: -33.677 Base-Backbone interact. energy: -0.065 local terms energy: -45.037668 where: bonds (distance) C4'-P energy: -9.495 bonds (distance) P-C4' energy: -14.315 flat angles C4'-P-C4' energy: -6.527 flat angles P-C4'-P energy: -5.344 tors. eta vs tors. theta energy: -9.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 424 Temperature: 1.200000 Total energy: -88.063814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.063814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.063814 (E_RNA) where: Base-Base interactions energy: -33.433 where: short stacking energy: -32.637 Base-Backbone interact. energy: -0.095 local terms energy: -54.536304 where: bonds (distance) C4'-P energy: -15.051 bonds (distance) P-C4' energy: -13.680 flat angles C4'-P-C4' energy: -14.134 flat angles P-C4'-P energy: -7.160 tors. eta vs tors. theta energy: -4.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 424 Temperature: 1.250000 Total energy: -81.172732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.172732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.172732 (E_RNA) where: Base-Base interactions energy: -28.924 where: short stacking energy: -27.895 Base-Backbone interact. energy: -0.183 local terms energy: -52.066141 where: bonds (distance) C4'-P energy: -13.540 bonds (distance) P-C4' energy: -13.095 flat angles C4'-P-C4' energy: -13.667 flat angles P-C4'-P energy: -10.537 tors. eta vs tors. theta energy: -1.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 424 Temperature: 1.300000 Total energy: -84.983684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.983684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.983684 (E_RNA) where: Base-Base interactions energy: -36.999 where: short stacking energy: -22.654 Base-Backbone interact. energy: -0.858 local terms energy: -47.127284 where: bonds (distance) C4'-P energy: -12.381 bonds (distance) P-C4' energy: -14.415 flat angles C4'-P-C4' energy: -11.551 flat angles P-C4'-P energy: -6.581 tors. eta vs tors. theta energy: -2.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -76.010703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.010703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.010703 (E_RNA) where: Base-Base interactions energy: -30.868 where: short stacking energy: -30.868 Base-Backbone interact. energy: -0.202 local terms energy: -44.940843 where: bonds (distance) C4'-P energy: -14.149 bonds (distance) P-C4' energy: -11.836 flat angles C4'-P-C4' energy: -8.295 flat angles P-C4'-P energy: -9.932 tors. eta vs tors. theta energy: -0.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -205.028172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.028172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.028172 (E_RNA) where: Base-Base interactions energy: -121.045 where: short stacking energy: -71.666 Base-Backbone interact. energy: -0.384 local terms energy: -83.598976 where: bonds (distance) C4'-P energy: -17.684 bonds (distance) P-C4' energy: -17.688 flat angles C4'-P-C4' energy: -14.969 flat angles P-C4'-P energy: -11.292 tors. eta vs tors. theta energy: -21.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 425 Temperature: 0.950000 Total energy: -151.116205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.116205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.116205 (E_RNA) where: Base-Base interactions energy: -89.741 where: short stacking energy: -57.149 Base-Backbone interact. energy: -0.110 local terms energy: -61.265517 where: bonds (distance) C4'-P energy: -11.094 bonds (distance) P-C4' energy: -12.749 flat angles C4'-P-C4' energy: -16.004 flat angles P-C4'-P energy: -6.991 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: 3, replica: 6 ===================================== Write number: 425 Temperature: 1.000000 Total energy: -127.415522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.415522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.415522 (E_RNA) where: Base-Base interactions energy: -54.965 where: short stacking energy: -54.965 Base-Backbone interact. energy: -0.002 local terms energy: -72.449061 where: bonds (distance) C4'-P energy: -15.527 bonds (distance) P-C4' energy: -15.952 flat angles C4'-P-C4' energy: -14.184 flat angles P-C4'-P energy: -9.193 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: 4, replica: 9 ===================================== Write number: 425 Temperature: 1.050000 Total energy: -121.129748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.129748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.129748 (E_RNA) where: Base-Base interactions energy: -61.386 where: short stacking energy: -41.674 Base-Backbone interact. energy: -0.727 local terms energy: -59.016393 where: bonds (distance) C4'-P energy: -13.246 bonds (distance) P-C4' energy: -15.657 flat angles C4'-P-C4' energy: -15.870 flat angles P-C4'-P energy: -4.953 tors. eta vs tors. theta energy: -9.290 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: 425 Temperature: 1.100000 Total energy: -105.368635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.368635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.368635 (E_RNA) where: Base-Base interactions energy: -43.876 where: short stacking energy: -43.876 Base-Backbone interact. energy: -0.207 local terms energy: -61.285300 where: bonds (distance) C4'-P energy: -10.915 bonds (distance) P-C4' energy: -17.834 flat angles C4'-P-C4' energy: -9.754 flat angles P-C4'-P energy: -7.334 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: 6, replica: 8 ===================================== Write number: 425 Temperature: 1.150000 Total energy: -94.988108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.988108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.988108 (E_RNA) where: Base-Base interactions energy: -36.566 where: short stacking energy: -36.566 Base-Backbone interact. energy: -0.011 local terms energy: -58.411030 where: bonds (distance) C4'-P energy: -15.354 bonds (distance) P-C4' energy: -16.136 flat angles C4'-P-C4' energy: -10.060 flat angles P-C4'-P energy: -9.582 tors. eta vs tors. theta energy: -7.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 425 Temperature: 1.200000 Total energy: -86.228616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.228616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.228616 (E_RNA) where: Base-Base interactions energy: -29.686 where: short stacking energy: -29.265 Base-Backbone interact. energy: -0.125 local terms energy: -56.417181 where: bonds (distance) C4'-P energy: -14.343 bonds (distance) P-C4' energy: -18.196 flat angles C4'-P-C4' energy: -12.282 flat angles P-C4'-P energy: -8.239 tors. eta vs tors. theta energy: -3.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 425 Temperature: 1.250000 Total energy: -92.303828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.303828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.303828 (E_RNA) where: Base-Base interactions energy: -38.996 where: short stacking energy: -22.827 Base-Backbone interact. energy: -0.057 local terms energy: -53.250822 where: bonds (distance) C4'-P energy: -14.832 bonds (distance) P-C4' energy: -16.706 flat angles C4'-P-C4' energy: -12.921 flat angles P-C4'-P energy: -3.286 tors. eta vs tors. theta energy: -5.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 425 Temperature: 1.300000 Total energy: -74.403438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.403438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.403438 (E_RNA) where: Base-Base interactions energy: -26.469 where: short stacking energy: -26.469 Base-Backbone interact. energy: 1.370 local terms energy: -49.303975 where: bonds (distance) C4'-P energy: -13.792 bonds (distance) P-C4' energy: -15.065 flat angles C4'-P-C4' energy: -11.720 flat angles P-C4'-P energy: -5.791 tors. eta vs tors. theta energy: -2.936 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: 10, replica: 5 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -72.594574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.594574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.594574 (E_RNA) where: Base-Base interactions energy: -31.877 where: short stacking energy: -26.669 Base-Backbone interact. energy: -1.348 local terms energy: -39.369649 where: bonds (distance) C4'-P energy: -10.903 bonds (distance) P-C4' energy: -15.494 flat angles C4'-P-C4' energy: -4.766 flat angles P-C4'-P energy: -7.871 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: 426 Temperature: 0.900000 Total energy: -195.781006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.781006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.781006 (E_RNA) where: Base-Base interactions energy: -118.091 where: short stacking energy: -70.663 Base-Backbone interact. energy: -0.017 local terms energy: -77.672696 where: bonds (distance) C4'-P energy: -13.370 bonds (distance) P-C4' energy: -16.613 flat angles C4'-P-C4' energy: -13.950 flat angles P-C4'-P energy: -10.580 tors. eta vs tors. theta energy: -23.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 426 Temperature: 0.950000 Total energy: -139.319125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.319125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.319125 (E_RNA) where: Base-Base interactions energy: -77.884 where: short stacking energy: -43.884 Base-Backbone interact. energy: -0.016 local terms energy: -61.419651 where: bonds (distance) C4'-P energy: -15.113 bonds (distance) P-C4' energy: -12.972 flat angles C4'-P-C4' energy: -11.716 flat angles P-C4'-P energy: -12.191 tors. eta vs tors. theta energy: -9.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 426 Temperature: 1.000000 Total energy: -138.016559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.016559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.016559 (E_RNA) where: Base-Base interactions energy: -80.688 where: short stacking energy: -42.697 Base-Backbone interact. energy: -0.633 local terms energy: -56.695308 where: bonds (distance) C4'-P energy: -11.502 bonds (distance) P-C4' energy: -15.357 flat angles C4'-P-C4' energy: -12.748 flat angles P-C4'-P energy: -9.068 tors. eta vs tors. theta energy: -8.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 426 Temperature: 1.050000 Total energy: -104.175806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.175806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.175806 (E_RNA) where: Base-Base interactions energy: -45.428 where: short stacking energy: -37.164 Base-Backbone interact. energy: -0.171 local terms energy: -58.577419 where: bonds (distance) C4'-P energy: -15.741 bonds (distance) P-C4' energy: -14.327 flat angles C4'-P-C4' energy: -13.800 flat angles P-C4'-P energy: -7.663 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: 5, replica: 10 ===================================== Write number: 426 Temperature: 1.100000 Total energy: -108.558592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.558592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.558592 (E_RNA) where: Base-Base interactions energy: -52.095 where: short stacking energy: -46.152 Base-Backbone interact. energy: -0.238 local terms energy: -56.225966 where: bonds (distance) C4'-P energy: -13.412 bonds (distance) P-C4' energy: -13.626 flat angles C4'-P-C4' energy: -11.982 flat angles P-C4'-P energy: -7.456 tors. eta vs tors. theta energy: -9.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 426 Temperature: 1.150000 Total energy: -105.133454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.133454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.133454 (E_RNA) where: Base-Base interactions energy: -44.197 where: short stacking energy: -32.882 Base-Backbone interact. energy: -0.033 local terms energy: -60.903002 where: bonds (distance) C4'-P energy: -13.465 bonds (distance) P-C4' energy: -12.740 flat angles C4'-P-C4' energy: -15.387 flat angles P-C4'-P energy: -10.236 tors. eta vs tors. theta energy: -9.075 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: 3 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -86.791339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.791339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.791339 (E_RNA) where: Base-Base interactions energy: -39.021 where: short stacking energy: -35.234 Base-Backbone interact. energy: 1.545 local terms energy: -49.315466 where: bonds (distance) C4'-P energy: -13.126 bonds (distance) P-C4' energy: -16.917 flat angles C4'-P-C4' energy: -11.219 flat angles P-C4'-P energy: -2.552 tors. eta vs tors. theta energy: -5.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -88.857733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.857733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.857733 (E_RNA) where: Base-Base interactions energy: -36.939 where: short stacking energy: -35.861 Base-Backbone interact. energy: -0.282 local terms energy: -51.636923 where: bonds (distance) C4'-P energy: -10.107 bonds (distance) P-C4' energy: -12.280 flat angles C4'-P-C4' energy: -16.479 flat angles P-C4'-P energy: -8.280 tors. eta vs tors. theta energy: -4.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 426 Temperature: 1.300000 Total energy: -77.429005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.429005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.429005 (E_RNA) where: Base-Base interactions energy: -29.775 where: short stacking energy: -29.775 Base-Backbone interact. energy: 0.195 local terms energy: -47.848709 where: bonds (distance) C4'-P energy: -13.354 bonds (distance) P-C4' energy: -13.334 flat angles C4'-P-C4' energy: -11.896 flat angles P-C4'-P energy: -7.778 tors. eta vs tors. theta energy: -1.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -67.191316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -67.191316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -67.191316 (E_RNA) where: Base-Base interactions energy: -25.546 where: short stacking energy: -25.546 Base-Backbone interact. energy: -0.148 local terms energy: -41.497661 where: bonds (distance) C4'-P energy: -5.989 bonds (distance) P-C4' energy: -12.998 flat angles C4'-P-C4' energy: -13.544 flat angles P-C4'-P energy: -8.936 tors. eta vs tors. theta energy: -0.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -204.379989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.379989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.379989 (E_RNA) where: Base-Base interactions energy: -119.616 where: short stacking energy: -69.593 Base-Backbone interact. energy: -0.004 local terms energy: -84.759567 where: bonds (distance) C4'-P energy: -15.171 bonds (distance) P-C4' energy: -16.607 flat angles C4'-P-C4' energy: -15.897 flat angles P-C4'-P energy: -14.538 tors. eta vs tors. theta energy: -22.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 427 Temperature: 0.950000 Total energy: -172.813529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.813529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.813529 (E_RNA) where: Base-Base interactions energy: -99.825 where: short stacking energy: -37.772 Base-Backbone interact. energy: -0.117 local terms energy: -72.871702 where: bonds (distance) C4'-P energy: -14.567 bonds (distance) P-C4' energy: -16.111 flat angles C4'-P-C4' energy: -16.993 flat angles P-C4'-P energy: -12.269 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: 3, replica: 4 ===================================== Write number: 427 Temperature: 1.000000 Total energy: -130.478488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.478488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.478488 (E_RNA) where: Base-Base interactions energy: -57.416 where: short stacking energy: -57.416 Base-Backbone interact. energy: -0.000 local terms energy: -73.062216 where: bonds (distance) C4'-P energy: -13.882 bonds (distance) P-C4' energy: -16.939 flat angles C4'-P-C4' energy: -15.543 flat angles P-C4'-P energy: -7.899 tors. eta vs tors. theta energy: -18.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 427 Temperature: 1.050000 Total energy: -125.309557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.309557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.309557 (E_RNA) where: Base-Base interactions energy: -69.331 where: short stacking energy: -32.022 Base-Backbone interact. energy: -0.394 local terms energy: -55.584316 where: bonds (distance) C4'-P energy: -14.333 bonds (distance) P-C4' energy: -13.086 flat angles C4'-P-C4' energy: -15.463 flat angles P-C4'-P energy: -10.728 tors. eta vs tors. theta energy: -1.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 427 Temperature: 1.100000 Total energy: -109.990084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.990084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.990084 (E_RNA) where: Base-Base interactions energy: -52.321 where: short stacking energy: -38.895 Base-Backbone interact. energy: -0.178 local terms energy: -57.491199 where: bonds (distance) C4'-P energy: -13.185 bonds (distance) P-C4' energy: -14.778 flat angles C4'-P-C4' energy: -15.349 flat angles P-C4'-P energy: -6.525 tors. eta vs tors. theta energy: -7.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 427 Temperature: 1.150000 Total energy: -97.948965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.948965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.948965 (E_RNA) where: Base-Base interactions energy: -37.865 where: short stacking energy: -32.259 Base-Backbone interact. energy: -0.148 local terms energy: -59.935730 where: bonds (distance) C4'-P energy: -15.411 bonds (distance) P-C4' energy: -13.993 flat angles C4'-P-C4' energy: -13.954 flat angles P-C4'-P energy: -13.203 tors. eta vs tors. theta energy: -3.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 427 Temperature: 1.200000 Total energy: -82.614734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.614734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.614734 (E_RNA) where: Base-Base interactions energy: -38.807 where: short stacking energy: -34.185 Base-Backbone interact. energy: -0.197 local terms energy: -43.611012 where: bonds (distance) C4'-P energy: -6.151 bonds (distance) P-C4' energy: -10.747 flat angles C4'-P-C4' energy: -16.012 flat angles P-C4'-P energy: -4.752 tors. eta vs tors. theta energy: -5.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -94.641482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.641482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.641482 (E_RNA) where: Base-Base interactions energy: -40.920 where: short stacking energy: -40.412 Base-Backbone interact. energy: -0.108 local terms energy: -53.613760 where: bonds (distance) C4'-P energy: -12.476 bonds (distance) P-C4' energy: -14.799 flat angles C4'-P-C4' energy: -14.562 flat angles P-C4'-P energy: -9.588 tors. eta vs tors. theta energy: -2.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 427 Temperature: 1.300000 Total energy: -74.283568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.283568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.283568 (E_RNA) where: Base-Base interactions energy: -34.221 where: short stacking energy: -24.337 Base-Backbone interact. energy: -1.119 local terms energy: -38.944063 where: bonds (distance) C4'-P energy: -12.875 bonds (distance) P-C4' energy: -12.765 flat angles C4'-P-C4' energy: -9.331 flat angles P-C4'-P energy: -4.073 tors. eta vs tors. theta energy: 0.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -75.974620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.974620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.974620 (E_RNA) where: Base-Base interactions energy: -21.392 where: short stacking energy: -21.592 Base-Backbone interact. energy: -0.216 local terms energy: -54.367385 where: bonds (distance) C4'-P energy: -11.465 bonds (distance) P-C4' energy: -13.740 flat angles C4'-P-C4' energy: -13.843 flat angles P-C4'-P energy: -5.463 tors. eta vs tors. theta energy: -9.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -194.477216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.477216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.477216 (E_RNA) where: Base-Base interactions energy: -118.547 where: short stacking energy: -69.360 Base-Backbone interact. energy: -0.005 local terms energy: -75.925225 where: bonds (distance) C4'-P energy: -17.092 bonds (distance) P-C4' energy: -16.532 flat angles C4'-P-C4' energy: -12.479 flat angles P-C4'-P energy: -10.736 tors. eta vs tors. theta energy: -19.086 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: 9 ===================================== Write number: 428 Temperature: 0.950000 Total energy: -161.274673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.274673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.274673 (E_RNA) where: Base-Base interactions energy: -100.186 where: short stacking energy: -54.334 Base-Backbone interact. energy: -0.131 local terms energy: -60.958031 where: bonds (distance) C4'-P energy: -11.784 bonds (distance) P-C4' energy: -13.626 flat angles C4'-P-C4' energy: -13.565 flat angles P-C4'-P energy: -11.435 tors. eta vs tors. theta energy: -10.548 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: 4 ===================================== Write number: 428 Temperature: 1.000000 Total energy: -122.506007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.506007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.506007 (E_RNA) where: Base-Base interactions energy: -56.867 where: short stacking energy: -49.568 Base-Backbone interact. energy: -0.000 local terms energy: -65.638981 where: bonds (distance) C4'-P energy: -14.165 bonds (distance) P-C4' energy: -16.429 flat angles C4'-P-C4' energy: -16.460 flat angles P-C4'-P energy: -5.925 tors. eta vs tors. theta energy: -12.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 428 Temperature: 1.050000 Total energy: -113.961757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.961757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.961757 (E_RNA) where: Base-Base interactions energy: -50.440 where: short stacking energy: -40.131 Base-Backbone interact. energy: -0.298 local terms energy: -63.224148 where: bonds (distance) C4'-P energy: -14.372 bonds (distance) P-C4' energy: -14.055 flat angles C4'-P-C4' energy: -14.741 flat angles P-C4'-P energy: -10.690 tors. eta vs tors. theta energy: -9.366 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: 428 Temperature: 1.100000 Total energy: -96.923370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.923370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.923370 (E_RNA) where: Base-Base interactions energy: -39.423 where: short stacking energy: -34.239 Base-Backbone interact. energy: -0.139 local terms energy: -57.361431 where: bonds (distance) C4'-P energy: -14.547 bonds (distance) P-C4' energy: -12.427 flat angles C4'-P-C4' energy: -14.847 flat angles P-C4'-P energy: -11.347 tors. eta vs tors. theta energy: -4.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 428 Temperature: 1.150000 Total energy: -106.719327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.719327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.719327 (E_RNA) where: Base-Base interactions energy: -47.823 where: short stacking energy: -47.823 Base-Backbone interact. energy: -0.024 local terms energy: -58.872215 where: bonds (distance) C4'-P energy: -10.402 bonds (distance) P-C4' energy: -15.914 flat angles C4'-P-C4' energy: -11.961 flat angles P-C4'-P energy: -10.829 tors. eta vs tors. theta energy: -9.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 428 Temperature: 1.200000 Total energy: -99.846991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.846991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.846991 (E_RNA) where: Base-Base interactions energy: -38.998 where: short stacking energy: -38.998 Base-Backbone interact. energy: -0.173 local terms energy: -60.675847 where: bonds (distance) C4'-P energy: -11.843 bonds (distance) P-C4' energy: -16.168 flat angles C4'-P-C4' energy: -15.469 flat angles P-C4'-P energy: -6.882 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: 8, replica: 8 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -89.607089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.607089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.607089 (E_RNA) where: Base-Base interactions energy: -34.894 where: short stacking energy: -28.480 Base-Backbone interact. energy: -0.808 local terms energy: -53.904979 where: bonds (distance) C4'-P energy: -13.925 bonds (distance) P-C4' energy: -15.949 flat angles C4'-P-C4' energy: -11.878 flat angles P-C4'-P energy: -8.759 tors. eta vs tors. theta energy: -3.394 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: 9, replica: 1 ===================================== Write number: 428 Temperature: 1.300000 Total energy: -79.191057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.191057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.191057 (E_RNA) where: Base-Base interactions energy: -24.190 where: short stacking energy: -24.004 Base-Backbone interact. energy: -0.480 local terms energy: -54.521004 where: bonds (distance) C4'-P energy: -12.409 bonds (distance) P-C4' energy: -15.861 flat angles C4'-P-C4' energy: -13.519 flat angles P-C4'-P energy: -7.713 tors. eta vs tors. theta energy: -5.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -83.303549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.303549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.303549 (E_RNA) where: Base-Base interactions energy: -33.204 where: short stacking energy: -33.204 Base-Backbone interact. energy: -0.103 local terms energy: -49.997340 where: bonds (distance) C4'-P energy: -13.026 bonds (distance) P-C4' energy: -12.386 flat angles C4'-P-C4' energy: -13.733 flat angles P-C4'-P energy: -5.908 tors. eta vs tors. theta energy: -4.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -193.920960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.920960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.920960 (E_RNA) where: Base-Base interactions energy: -120.200 where: short stacking energy: -68.903 Base-Backbone interact. energy: -0.015 local terms energy: -73.705745 where: bonds (distance) C4'-P energy: -16.280 bonds (distance) P-C4' energy: -14.603 flat angles C4'-P-C4' energy: -14.446 flat angles P-C4'-P energy: -7.902 tors. eta vs tors. theta energy: -20.476 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: 4 ===================================== Write number: 429 Temperature: 0.950000 Total energy: -136.212159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.212159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.212159 (E_RNA) where: Base-Base interactions energy: -65.114 where: short stacking energy: -65.114 Base-Backbone interact. energy: -0.003 local terms energy: -71.095441 where: bonds (distance) C4'-P energy: -11.768 bonds (distance) P-C4' energy: -16.287 flat angles C4'-P-C4' energy: -15.153 flat angles P-C4'-P energy: -10.167 tors. eta vs tors. theta energy: -17.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 429 Temperature: 1.000000 Total energy: -170.465433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.465433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.465433 (E_RNA) where: Base-Base interactions energy: -103.442 where: short stacking energy: -46.434 Base-Backbone interact. energy: -0.190 local terms energy: -66.833083 where: bonds (distance) C4'-P energy: -11.413 bonds (distance) P-C4' energy: -15.158 flat angles C4'-P-C4' energy: -15.090 flat angles P-C4'-P energy: -10.141 tors. eta vs tors. theta energy: -15.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -105.902857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.902857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.902857 (E_RNA) where: Base-Base interactions energy: -44.144 where: short stacking energy: -39.597 Base-Backbone interact. energy: -0.052 local terms energy: -61.707014 where: bonds (distance) C4'-P energy: -14.714 bonds (distance) P-C4' energy: -17.756 flat angles C4'-P-C4' energy: -15.225 flat angles P-C4'-P energy: -9.000 tors. eta vs tors. theta energy: -5.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 429 Temperature: 1.100000 Total energy: -108.535681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.535681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.535681 (E_RNA) where: Base-Base interactions energy: -45.572 where: short stacking energy: -45.572 Base-Backbone interact. energy: -0.231 local terms energy: -62.732616 where: bonds (distance) C4'-P energy: -13.419 bonds (distance) P-C4' energy: -9.948 flat angles C4'-P-C4' energy: -14.600 flat angles P-C4'-P energy: -7.145 tors. eta vs tors. theta energy: -17.621 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: 5 ===================================== Write number: 429 Temperature: 1.150000 Total energy: -103.760861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.760861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.760861 (E_RNA) where: Base-Base interactions energy: -42.255 where: short stacking energy: -38.974 Base-Backbone interact. energy: -0.113 local terms energy: -61.393597 where: bonds (distance) C4'-P energy: -12.836 bonds (distance) P-C4' energy: -12.197 flat angles C4'-P-C4' energy: -17.712 flat angles P-C4'-P energy: -8.550 tors. eta vs tors. theta energy: -10.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 429 Temperature: 1.200000 Total energy: -102.178664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.178664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.178664 (E_RNA) where: Base-Base interactions energy: -43.055 where: short stacking energy: -43.055 Base-Backbone interact. energy: 0.736 local terms energy: -59.860044 where: bonds (distance) C4'-P energy: -17.195 bonds (distance) P-C4' energy: -13.421 flat angles C4'-P-C4' energy: -13.320 flat angles P-C4'-P energy: -6.649 tors. eta vs tors. theta energy: -9.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 429 Temperature: 1.250000 Total energy: -85.670715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.670715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.670715 (E_RNA) where: Base-Base interactions energy: -31.886 where: short stacking energy: -31.673 Base-Backbone interact. energy: -0.085 local terms energy: -53.699402 where: bonds (distance) C4'-P energy: -14.334 bonds (distance) P-C4' energy: -12.519 flat angles C4'-P-C4' energy: -11.810 flat angles P-C4'-P energy: -10.773 tors. eta vs tors. theta energy: -4.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 429 Temperature: 1.300000 Total energy: -83.041424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.041424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.041424 (E_RNA) where: Base-Base interactions energy: -44.873 where: short stacking energy: -28.505 Base-Backbone interact. energy: 5.812 local terms energy: -43.980724 where: bonds (distance) C4'-P energy: -13.287 bonds (distance) P-C4' energy: -12.033 flat angles C4'-P-C4' energy: -11.788 flat angles P-C4'-P energy: -8.625 tors. eta vs tors. theta energy: 1.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -82.227898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.227898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.227898 (E_RNA) where: Base-Base interactions energy: -25.363 where: short stacking energy: -24.144 Base-Backbone interact. energy: -0.190 local terms energy: -56.674767 where: bonds (distance) C4'-P energy: -16.066 bonds (distance) P-C4' energy: -14.451 flat angles C4'-P-C4' energy: -12.579 flat angles P-C4'-P energy: -5.855 tors. eta vs tors. theta energy: -7.724 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: 2 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -193.635546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.635546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.635546 (E_RNA) where: Base-Base interactions energy: -115.940 where: short stacking energy: -65.738 Base-Backbone interact. energy: -0.013 local terms energy: -77.682705 where: bonds (distance) C4'-P energy: -16.248 bonds (distance) P-C4' energy: -14.960 flat angles C4'-P-C4' energy: -18.737 flat angles P-C4'-P energy: -11.110 tors. eta vs tors. theta energy: -16.627 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: 2, replica: 4 ===================================== Write number: 430 Temperature: 0.950000 Total energy: -131.319438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.319438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.319438 (E_RNA) where: Base-Base interactions energy: -57.678 where: short stacking energy: -56.901 Base-Backbone interact. energy: -0.327 local terms energy: -73.313548 where: bonds (distance) C4'-P energy: -16.217 bonds (distance) P-C4' energy: -11.132 flat angles C4'-P-C4' energy: -16.968 flat angles P-C4'-P energy: -11.032 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: 3, replica: 9 ===================================== Write number: 430 Temperature: 1.000000 Total energy: -168.258905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.258905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.258905 (E_RNA) where: Base-Base interactions energy: -101.233 where: short stacking energy: -52.737 Base-Backbone interact. energy: -0.015 local terms energy: -67.010916 where: bonds (distance) C4'-P energy: -16.868 bonds (distance) P-C4' energy: -15.544 flat angles C4'-P-C4' energy: -15.927 flat angles P-C4'-P energy: -8.784 tors. eta vs tors. theta energy: -9.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 430 Temperature: 1.050000 Total energy: -104.484763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.484763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.484763 (E_RNA) where: Base-Base interactions energy: -45.751 where: short stacking energy: -32.883 Base-Backbone interact. energy: -0.002 local terms energy: -58.732036 where: bonds (distance) C4'-P energy: -13.305 bonds (distance) P-C4' energy: -11.192 flat angles C4'-P-C4' energy: -12.953 flat angles P-C4'-P energy: -12.972 tors. eta vs tors. theta energy: -8.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 430 Temperature: 1.100000 Total energy: -106.879236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.879236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.879236 (E_RNA) where: Base-Base interactions energy: -57.702 where: short stacking energy: -35.661 Base-Backbone interact. energy: -0.371 local terms energy: -48.806509 where: bonds (distance) C4'-P energy: -12.833 bonds (distance) P-C4' energy: -14.209 flat angles C4'-P-C4' energy: -8.434 flat angles P-C4'-P energy: -5.988 tors. eta vs tors. theta energy: -7.343 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: 6, replica: 5 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -97.609282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.609282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.609282 (E_RNA) where: Base-Base interactions energy: -50.245 where: short stacking energy: -29.173 Base-Backbone interact. energy: -1.333 local terms energy: -46.031406 where: bonds (distance) C4'-P energy: -9.504 bonds (distance) P-C4' energy: -16.021 flat angles C4'-P-C4' energy: -8.254 flat angles P-C4'-P energy: -8.913 tors. eta vs tors. theta energy: -3.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 430 Temperature: 1.200000 Total energy: -91.199439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.199439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.199439 (E_RNA) where: Base-Base interactions energy: -35.445 where: short stacking energy: -35.445 Base-Backbone interact. energy: -0.095 local terms energy: -55.659544 where: bonds (distance) C4'-P energy: -12.633 bonds (distance) P-C4' energy: -17.296 flat angles C4'-P-C4' energy: -13.656 flat angles P-C4'-P energy: -6.299 tors. eta vs tors. theta energy: -5.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 430 Temperature: 1.250000 Total energy: -84.936438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.936438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.936438 (E_RNA) where: Base-Base interactions energy: -28.309 where: short stacking energy: -22.646 Base-Backbone interact. energy: 0.120 local terms energy: -56.747411 where: bonds (distance) C4'-P energy: -13.759 bonds (distance) P-C4' energy: -13.942 flat angles C4'-P-C4' energy: -13.042 flat angles P-C4'-P energy: -11.246 tors. eta vs tors. theta energy: -4.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 430 Temperature: 1.300000 Total energy: -87.035710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.035710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.035710 (E_RNA) where: Base-Base interactions energy: -37.687 where: short stacking energy: -14.088 Base-Backbone interact. energy: -0.126 local terms energy: -49.222983 where: bonds (distance) C4'-P energy: -13.163 bonds (distance) P-C4' energy: -14.606 flat angles C4'-P-C4' energy: -13.539 flat angles P-C4'-P energy: -6.666 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: 10, replica: 8 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -77.458160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.458160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.458160 (E_RNA) where: Base-Base interactions energy: -32.631 where: short stacking energy: -31.314 Base-Backbone interact. energy: -0.685 local terms energy: -44.141671 where: bonds (distance) C4'-P energy: -8.685 bonds (distance) P-C4' energy: -11.737 flat angles C4'-P-C4' energy: -12.321 flat angles P-C4'-P energy: -8.722 tors. eta vs tors. theta energy: -2.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -190.980427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.980427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.980427 (E_RNA) where: Base-Base interactions energy: -117.898 where: short stacking energy: -59.567 Base-Backbone interact. energy: -0.175 local terms energy: -72.907041 where: bonds (distance) C4'-P energy: -12.426 bonds (distance) P-C4' energy: -16.188 flat angles C4'-P-C4' energy: -16.337 flat angles P-C4'-P energy: -12.427 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: 9 ===================================== Write number: 431 Temperature: 0.950000 Total energy: -174.341900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.341900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.341900 (E_RNA) where: Base-Base interactions energy: -109.465 where: short stacking energy: -54.743 Base-Backbone interact. energy: -0.574 local terms energy: -64.303049 where: bonds (distance) C4'-P energy: -11.507 bonds (distance) P-C4' energy: -16.808 flat angles C4'-P-C4' energy: -13.808 flat angles P-C4'-P energy: -10.501 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: 3, replica: 4 ===================================== Write number: 431 Temperature: 1.000000 Total energy: -111.511645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.511645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.511645 (E_RNA) where: Base-Base interactions energy: -42.474 where: short stacking energy: -42.474 Base-Backbone interact. energy: -0.203 local terms energy: -68.834602 where: bonds (distance) C4'-P energy: -15.009 bonds (distance) P-C4' energy: -17.255 flat angles C4'-P-C4' energy: -12.690 flat angles P-C4'-P energy: -11.967 tors. eta vs tors. theta energy: -11.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 431 Temperature: 1.050000 Total energy: -121.127788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.127788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.127788 (E_RNA) where: Base-Base interactions energy: -56.562 where: short stacking energy: -35.280 Base-Backbone interact. energy: -1.887 local terms energy: -62.678550 where: bonds (distance) C4'-P energy: -13.524 bonds (distance) P-C4' energy: -17.151 flat angles C4'-P-C4' energy: -14.763 flat angles P-C4'-P energy: -7.508 tors. eta vs tors. theta energy: -9.733 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: 3 ===================================== Write number: 431 Temperature: 1.100000 Total energy: -94.911357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.911357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.911357 (E_RNA) where: Base-Base interactions energy: -37.664 where: short stacking energy: -34.997 Base-Backbone interact. energy: 0.419 local terms energy: -57.665501 where: bonds (distance) C4'-P energy: -11.494 bonds (distance) P-C4' energy: -16.569 flat angles C4'-P-C4' energy: -13.485 flat angles P-C4'-P energy: -12.591 tors. eta vs tors. theta energy: -3.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 431 Temperature: 1.150000 Total energy: -104.860209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.860209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.860209 (E_RNA) where: Base-Base interactions energy: -44.002 where: short stacking energy: -37.372 Base-Backbone interact. energy: -0.027 local terms energy: -60.830750 where: bonds (distance) C4'-P energy: -14.882 bonds (distance) P-C4' energy: -13.488 flat angles C4'-P-C4' energy: -11.297 flat angles P-C4'-P energy: -12.929 tors. eta vs tors. theta energy: -8.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 431 Temperature: 1.200000 Total energy: -93.596752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.596752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.596752 (E_RNA) where: Base-Base interactions energy: -42.374 where: short stacking energy: -21.319 Base-Backbone interact. energy: -0.019 local terms energy: -51.204091 where: bonds (distance) C4'-P energy: -17.274 bonds (distance) P-C4' energy: -11.326 flat angles C4'-P-C4' energy: -12.264 flat angles P-C4'-P energy: -8.444 tors. eta vs tors. theta energy: -1.895 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: 8, replica: 7 ===================================== Write number: 431 Temperature: 1.250000 Total energy: -87.086944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.086944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.086944 (E_RNA) where: Base-Base interactions energy: -37.118 where: short stacking energy: -22.651 Base-Backbone interact. energy: 0.015 local terms energy: -49.983493 where: bonds (distance) C4'-P energy: -16.935 bonds (distance) P-C4' energy: -15.921 flat angles C4'-P-C4' energy: -9.693 flat angles P-C4'-P energy: -8.758 tors. eta vs tors. theta energy: 1.323 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: 1 ===================================== Write number: 431 Temperature: 1.300000 Total energy: -83.828613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.828613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.828613 (E_RNA) where: Base-Base interactions energy: -42.058 where: short stacking energy: -28.205 Base-Backbone interact. energy: -0.491 local terms energy: -41.279750 where: bonds (distance) C4'-P energy: -13.370 bonds (distance) P-C4' energy: -15.447 flat angles C4'-P-C4' energy: -13.192 flat angles P-C4'-P energy: 1.436 tors. eta vs tors. theta energy: -0.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -100.342511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.342511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.342511 (E_RNA) where: Base-Base interactions energy: -51.299 where: short stacking energy: -32.985 Base-Backbone interact. energy: -0.144 local terms energy: -48.899939 where: bonds (distance) C4'-P energy: -10.977 bonds (distance) P-C4' energy: -12.072 flat angles C4'-P-C4' energy: -11.361 flat angles P-C4'-P energy: -8.238 tors. eta vs tors. theta energy: -6.252 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: 1, replica: 2 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -195.944821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.944821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.944821 (E_RNA) where: Base-Base interactions energy: -114.817 where: short stacking energy: -69.277 Base-Backbone interact. energy: -0.027 local terms energy: -81.101266 where: bonds (distance) C4'-P energy: -14.848 bonds (distance) P-C4' energy: -17.939 flat angles C4'-P-C4' energy: -15.980 flat angles P-C4'-P energy: -11.986 tors. eta vs tors. theta energy: -20.348 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: 9 ===================================== Write number: 432 Temperature: 0.950000 Total energy: -175.996216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.996216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.996216 (E_RNA) where: Base-Base interactions energy: -108.595 where: short stacking energy: -60.537 Base-Backbone interact. energy: -0.107 local terms energy: -67.293973 where: bonds (distance) C4'-P energy: -7.227 bonds (distance) P-C4' energy: -16.103 flat angles C4'-P-C4' energy: -16.725 flat angles P-C4'-P energy: -9.525 tors. eta vs tors. theta energy: -17.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 432 Temperature: 1.000000 Total energy: -123.785078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.785078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.785078 (E_RNA) where: Base-Base interactions energy: -72.206 where: short stacking energy: -34.429 Base-Backbone interact. energy: 0.471 local terms energy: -52.049956 where: bonds (distance) C4'-P energy: -9.408 bonds (distance) P-C4' energy: -15.001 flat angles C4'-P-C4' energy: -13.598 flat angles P-C4'-P energy: -10.182 tors. eta vs tors. theta energy: -3.862 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: 4, replica: 4 ===================================== Write number: 432 Temperature: 1.050000 Total energy: -107.925174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.925174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.925174 (E_RNA) where: Base-Base interactions energy: -50.043 where: short stacking energy: -49.041 Base-Backbone interact. energy: -0.002 local terms energy: -57.879397 where: bonds (distance) C4'-P energy: -14.163 bonds (distance) P-C4' energy: -15.350 flat angles C4'-P-C4' energy: -10.143 flat angles P-C4'-P energy: -8.420 tors. eta vs tors. theta energy: -9.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 432 Temperature: 1.100000 Total energy: -111.203086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.203086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.203086 (E_RNA) where: Base-Base interactions energy: -43.267 where: short stacking energy: -42.087 Base-Backbone interact. energy: -0.093 local terms energy: -67.842979 where: bonds (distance) C4'-P energy: -12.082 bonds (distance) P-C4' energy: -17.147 flat angles C4'-P-C4' energy: -16.788 flat angles P-C4'-P energy: -9.201 tors. eta vs tors. theta energy: -12.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 432 Temperature: 1.150000 Total energy: -93.187005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.187005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.187005 (E_RNA) where: Base-Base interactions energy: -33.443 where: short stacking energy: -25.362 Base-Backbone interact. energy: -0.094 local terms energy: -59.649986 where: bonds (distance) C4'-P energy: -17.071 bonds (distance) P-C4' energy: -14.923 flat angles C4'-P-C4' energy: -14.682 flat angles P-C4'-P energy: -9.994 tors. eta vs tors. theta energy: -2.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 432 Temperature: 1.200000 Total energy: -106.956149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.956149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.956149 (E_RNA) where: Base-Base interactions energy: -58.434 where: short stacking energy: -42.763 Base-Backbone interact. energy: -0.309 local terms energy: -48.213637 where: bonds (distance) C4'-P energy: -7.756 bonds (distance) P-C4' energy: -14.496 flat angles C4'-P-C4' energy: -15.012 flat angles P-C4'-P energy: -3.079 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: 8, replica: 7 ===================================== Write number: 432 Temperature: 1.250000 Total energy: -93.419748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.419748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.419748 (E_RNA) where: Base-Base interactions energy: -38.945 where: short stacking energy: -24.515 Base-Backbone interact. energy: -0.082 local terms energy: -54.392842 where: bonds (distance) C4'-P energy: -14.418 bonds (distance) P-C4' energy: -18.436 flat angles C4'-P-C4' energy: -12.584 flat angles P-C4'-P energy: -5.730 tors. eta vs tors. theta energy: -3.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 432 Temperature: 1.300000 Total energy: -82.267685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.267685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.267685 (E_RNA) where: Base-Base interactions energy: -26.055 where: short stacking energy: -26.055 Base-Backbone interact. energy: -0.047 local terms energy: -56.165407 where: bonds (distance) C4'-P energy: -14.948 bonds (distance) P-C4' energy: -12.790 flat angles C4'-P-C4' energy: -11.612 flat angles P-C4'-P energy: -10.864 tors. eta vs tors. theta energy: -5.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -76.346247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.346247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.346247 (E_RNA) where: Base-Base interactions energy: -26.682 where: short stacking energy: -24.052 Base-Backbone interact. energy: -0.199 local terms energy: -49.465836 where: bonds (distance) C4'-P energy: -11.504 bonds (distance) P-C4' energy: -16.365 flat angles C4'-P-C4' energy: -11.798 flat angles P-C4'-P energy: -9.844 tors. eta vs tors. theta energy: 0.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -202.524193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.524193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.524193 (E_RNA) where: Base-Base interactions energy: -117.090 where: short stacking energy: -73.501 Base-Backbone interact. energy: -0.054 local terms energy: -85.380630 where: bonds (distance) C4'-P energy: -18.317 bonds (distance) P-C4' energy: -16.186 flat angles C4'-P-C4' energy: -17.408 flat angles P-C4'-P energy: -11.214 tors. eta vs tors. theta energy: -22.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 433 Temperature: 0.950000 Total energy: -171.428794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.428794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.428794 (E_RNA) where: Base-Base interactions energy: -102.542 where: short stacking energy: -54.734 Base-Backbone interact. energy: -0.009 local terms energy: -68.877781 where: bonds (distance) C4'-P energy: -15.398 bonds (distance) P-C4' energy: -14.678 flat angles C4'-P-C4' energy: -12.265 flat angles P-C4'-P energy: -8.710 tors. eta vs tors. theta energy: -17.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 433 Temperature: 1.000000 Total energy: -113.394304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.394304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.394304 (E_RNA) where: Base-Base interactions energy: -47.362 where: short stacking energy: -28.074 Base-Backbone interact. energy: -0.079 local terms energy: -65.953944 where: bonds (distance) C4'-P energy: -13.484 bonds (distance) P-C4' energy: -18.873 flat angles C4'-P-C4' energy: -15.125 flat angles P-C4'-P energy: -12.965 tors. eta vs tors. theta energy: -5.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 433 Temperature: 1.050000 Total energy: -112.051207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.051207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.051207 (E_RNA) where: Base-Base interactions energy: -47.474 where: short stacking energy: -47.474 Base-Backbone interact. energy: -0.008 local terms energy: -64.569494 where: bonds (distance) C4'-P energy: -14.795 bonds (distance) P-C4' energy: -16.221 flat angles C4'-P-C4' energy: -12.942 flat angles P-C4'-P energy: -10.306 tors. eta vs tors. theta energy: -10.306 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: 6 ===================================== Write number: 433 Temperature: 1.100000 Total energy: -103.100706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.100706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.100706 (E_RNA) where: Base-Base interactions energy: -50.869 where: short stacking energy: -35.928 Base-Backbone interact. energy: -0.573 local terms energy: -51.658528 where: bonds (distance) C4'-P energy: -11.717 bonds (distance) P-C4' energy: -15.875 flat angles C4'-P-C4' energy: -4.338 flat angles P-C4'-P energy: -9.960 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: 6, replica: 5 ===================================== Write number: 433 Temperature: 1.150000 Total energy: -105.765454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.765454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.765454 (E_RNA) where: Base-Base interactions energy: -42.454 where: short stacking energy: -42.282 Base-Backbone interact. energy: 0.011 local terms energy: -63.321923 where: bonds (distance) C4'-P energy: -13.829 bonds (distance) P-C4' energy: -15.513 flat angles C4'-P-C4' energy: -13.757 flat angles P-C4'-P energy: -11.162 tors. eta vs tors. theta energy: -9.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 433 Temperature: 1.200000 Total energy: -95.237486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.237486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.237486 (E_RNA) where: Base-Base interactions energy: -36.600 where: short stacking energy: -35.614 Base-Backbone interact. energy: -0.367 local terms energy: -58.270838 where: bonds (distance) C4'-P energy: -16.881 bonds (distance) P-C4' energy: -14.071 flat angles C4'-P-C4' energy: -12.567 flat angles P-C4'-P energy: -6.007 tors. eta vs tors. theta energy: -8.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 433 Temperature: 1.250000 Total energy: -90.908514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.908514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.908514 (E_RNA) where: Base-Base interactions energy: -42.976 where: short stacking energy: -20.145 Base-Backbone interact. energy: -0.229 local terms energy: -47.704355 where: bonds (distance) C4'-P energy: -12.426 bonds (distance) P-C4' energy: -16.752 flat angles C4'-P-C4' energy: -13.562 flat angles P-C4'-P energy: -10.080 tors. eta vs tors. theta energy: 5.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 433 Temperature: 1.300000 Total energy: -80.026491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.026491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.026491 (E_RNA) where: Base-Base interactions energy: -33.453 where: short stacking energy: -30.149 Base-Backbone interact. energy: -0.408 local terms energy: -46.165631 where: bonds (distance) C4'-P energy: -6.453 bonds (distance) P-C4' energy: -17.084 flat angles C4'-P-C4' energy: -9.956 flat angles P-C4'-P energy: -8.834 tors. eta vs tors. theta energy: -3.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -82.224699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.224699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.224699 (E_RNA) where: Base-Base interactions energy: -36.367 where: short stacking energy: -22.801 Base-Backbone interact. energy: -0.139 local terms energy: -45.718581 where: bonds (distance) C4'-P energy: -15.171 bonds (distance) P-C4' energy: -16.833 flat angles C4'-P-C4' energy: -10.181 flat angles P-C4'-P energy: -2.703 tors. eta vs tors. theta energy: -0.831 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: 434 Temperature: 0.900000 Total energy: -196.107038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.107038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.107038 (E_RNA) where: Base-Base interactions energy: -120.168 where: short stacking energy: -70.229 Base-Backbone interact. energy: -0.050 local terms energy: -75.888865 where: bonds (distance) C4'-P energy: -13.896 bonds (distance) P-C4' energy: -17.331 flat angles C4'-P-C4' energy: -14.699 flat angles P-C4'-P energy: -10.002 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: 9 ===================================== Write number: 434 Temperature: 0.950000 Total energy: -177.277458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.277458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.277458 (E_RNA) where: Base-Base interactions energy: -98.502 where: short stacking energy: -66.725 Base-Backbone interact. energy: -0.014 local terms energy: -78.761618 where: bonds (distance) C4'-P energy: -16.723 bonds (distance) P-C4' energy: -15.338 flat angles C4'-P-C4' energy: -16.575 flat angles P-C4'-P energy: -9.563 tors. eta vs tors. theta energy: -20.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 434 Temperature: 1.000000 Total energy: -136.316169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.316169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.316169 (E_RNA) where: Base-Base interactions energy: -74.676 where: short stacking energy: -51.970 Base-Backbone interact. energy: -0.130 local terms energy: -61.510569 where: bonds (distance) C4'-P energy: -15.693 bonds (distance) P-C4' energy: -12.152 flat angles C4'-P-C4' energy: -15.754 flat angles P-C4'-P energy: -4.783 tors. eta vs tors. theta energy: -13.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 434 Temperature: 1.050000 Total energy: -112.607515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.607515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.607515 (E_RNA) where: Base-Base interactions energy: -42.519 where: short stacking energy: -39.426 Base-Backbone interact. energy: -0.140 local terms energy: -69.948103 where: bonds (distance) C4'-P energy: -15.866 bonds (distance) P-C4' energy: -16.375 flat angles C4'-P-C4' energy: -16.158 flat angles P-C4'-P energy: -11.282 tors. eta vs tors. theta energy: -10.266 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: 6 ===================================== Write number: 434 Temperature: 1.100000 Total energy: -102.317900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.317900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.317900 (E_RNA) where: Base-Base interactions energy: -51.099 where: short stacking energy: -34.639 Base-Backbone interact. energy: -0.091 local terms energy: -51.127631 where: bonds (distance) C4'-P energy: -12.331 bonds (distance) P-C4' energy: -14.920 flat angles C4'-P-C4' energy: -16.566 flat angles P-C4'-P energy: -6.229 tors. eta vs tors. theta energy: -1.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 434 Temperature: 1.150000 Total energy: -99.062651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.062651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.062651 (E_RNA) where: Base-Base interactions energy: -42.302 where: short stacking energy: -39.987 Base-Backbone interact. energy: -0.040 local terms energy: -56.720301 where: bonds (distance) C4'-P energy: -12.650 bonds (distance) P-C4' energy: -13.826 flat angles C4'-P-C4' energy: -16.702 flat angles P-C4'-P energy: -5.598 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: 7, replica: 7 ===================================== Write number: 434 Temperature: 1.200000 Total energy: -95.812620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.812620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.812620 (E_RNA) where: Base-Base interactions energy: -28.736 where: short stacking energy: -26.322 Base-Backbone interact. energy: -0.072 local terms energy: -67.004898 where: bonds (distance) C4'-P energy: -16.537 bonds (distance) P-C4' energy: -16.846 flat angles C4'-P-C4' energy: -14.132 flat angles P-C4'-P energy: -11.621 tors. eta vs tors. theta energy: -7.868 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: 3 ===================================== Write number: 434 Temperature: 1.250000 Total energy: -75.408886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.408886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.408886 (E_RNA) where: Base-Base interactions energy: -27.126 where: short stacking energy: -21.781 Base-Backbone interact. energy: 0.077 local terms energy: -48.359651 where: bonds (distance) C4'-P energy: -14.546 bonds (distance) P-C4' energy: -12.345 flat angles C4'-P-C4' energy: -11.514 flat angles P-C4'-P energy: -7.119 tors. eta vs tors. theta energy: -2.836 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: 8 ===================================== Write number: 434 Temperature: 1.300000 Total energy: -73.609677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.609677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.609677 (E_RNA) where: Base-Base interactions energy: -27.574 where: short stacking energy: -23.591 Base-Backbone interact. energy: 0.280 local terms energy: -46.316032 where: bonds (distance) C4'-P energy: -12.540 bonds (distance) P-C4' energy: -13.438 flat angles C4'-P-C4' energy: -13.113 flat angles P-C4'-P energy: -6.556 tors. eta vs tors. theta energy: -0.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -77.313629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.313629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.313629 (E_RNA) where: Base-Base interactions energy: -30.738 where: short stacking energy: -19.253 Base-Backbone interact. energy: -0.219 local terms energy: -46.356480 where: bonds (distance) C4'-P energy: -11.551 bonds (distance) P-C4' energy: -15.194 flat angles C4'-P-C4' energy: -9.086 flat angles P-C4'-P energy: -8.650 tors. eta vs tors. theta energy: -1.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -191.869942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.869942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.869942 (E_RNA) where: Base-Base interactions energy: -114.034 where: short stacking energy: -67.254 Base-Backbone interact. energy: -1.738 local terms energy: -76.097611 where: bonds (distance) C4'-P energy: -15.535 bonds (distance) P-C4' energy: -17.212 flat angles C4'-P-C4' energy: -13.797 flat angles P-C4'-P energy: -10.641 tors. eta vs tors. theta energy: -18.912 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: 9 ===================================== Write number: 435 Temperature: 0.950000 Total energy: -174.883370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.883370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.883370 (E_RNA) where: Base-Base interactions energy: -108.726 where: short stacking energy: -56.720 Base-Backbone interact. energy: -0.154 local terms energy: -66.004031 where: bonds (distance) C4'-P energy: -13.576 bonds (distance) P-C4' energy: -15.103 flat angles C4'-P-C4' energy: -13.920 flat angles P-C4'-P energy: -5.661 tors. eta vs tors. theta energy: -17.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 435 Temperature: 1.000000 Total energy: -122.209846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.209846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.209846 (E_RNA) where: Base-Base interactions energy: -71.398 where: short stacking energy: -41.784 Base-Backbone interact. energy: -0.028 local terms energy: -50.784052 where: bonds (distance) C4'-P energy: -10.471 bonds (distance) P-C4' energy: -14.047 flat angles C4'-P-C4' energy: -13.731 flat angles P-C4'-P energy: -6.330 tors. eta vs tors. theta energy: -6.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 435 Temperature: 1.050000 Total energy: -103.284251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.284251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.284251 (E_RNA) where: Base-Base interactions energy: -43.457 where: short stacking energy: -34.751 Base-Backbone interact. energy: -0.025 local terms energy: -59.801880 where: bonds (distance) C4'-P energy: -16.566 bonds (distance) P-C4' energy: -11.671 flat angles C4'-P-C4' energy: -16.211 flat angles P-C4'-P energy: -9.595 tors. eta vs tors. theta energy: -5.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 435 Temperature: 1.100000 Total energy: -97.936300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.936300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.936300 (E_RNA) where: Base-Base interactions energy: -39.386 where: short stacking energy: -36.320 Base-Backbone interact. energy: -0.141 local terms energy: -58.409796 where: bonds (distance) C4'-P energy: -15.630 bonds (distance) P-C4' energy: -11.823 flat angles C4'-P-C4' energy: -16.399 flat angles P-C4'-P energy: -10.523 tors. eta vs tors. theta energy: -4.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 435 Temperature: 1.150000 Total energy: -87.600186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.600186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.600186 (E_RNA) where: Base-Base interactions energy: -30.619 where: short stacking energy: -28.265 Base-Backbone interact. energy: -0.321 local terms energy: -56.660700 where: bonds (distance) C4'-P energy: -15.335 bonds (distance) P-C4' energy: -11.942 flat angles C4'-P-C4' energy: -16.198 flat angles P-C4'-P energy: -9.963 tors. eta vs tors. theta energy: -3.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 435 Temperature: 1.200000 Total energy: -87.652757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.652757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.652757 (E_RNA) where: Base-Base interactions energy: -29.460 where: short stacking energy: -29.460 Base-Backbone interact. energy: -0.164 local terms energy: -58.028840 where: bonds (distance) C4'-P energy: -16.136 bonds (distance) P-C4' energy: -13.849 flat angles C4'-P-C4' energy: -13.386 flat angles P-C4'-P energy: -10.941 tors. eta vs tors. theta energy: -3.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 435 Temperature: 1.250000 Total energy: -87.138101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.138101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.138101 (E_RNA) where: Base-Base interactions energy: -28.891 where: short stacking energy: -28.891 Base-Backbone interact. energy: -0.226 local terms energy: -58.020720 where: bonds (distance) C4'-P energy: -15.001 bonds (distance) P-C4' energy: -16.657 flat angles C4'-P-C4' energy: -13.337 flat angles P-C4'-P energy: -5.854 tors. eta vs tors. theta energy: -7.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 435 Temperature: 1.300000 Total energy: -81.501347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.501347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.501347 (E_RNA) where: Base-Base interactions energy: -30.328 where: short stacking energy: -26.064 Base-Backbone interact. energy: -0.074 local terms energy: -51.100060 where: bonds (distance) C4'-P energy: -12.152 bonds (distance) P-C4' energy: -17.767 flat angles C4'-P-C4' energy: -12.199 flat angles P-C4'-P energy: -5.259 tors. eta vs tors. theta energy: -3.723 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: 1 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -76.789744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.789744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.789744 (E_RNA) where: Base-Base interactions energy: -28.543 where: short stacking energy: -21.705 Base-Backbone interact. energy: 0.285 local terms energy: -48.532017 where: bonds (distance) C4'-P energy: -12.723 bonds (distance) P-C4' energy: -18.018 flat angles C4'-P-C4' energy: -8.692 flat angles P-C4'-P energy: -3.449 tors. eta vs tors. theta energy: -5.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -194.206281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.206281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.206281 (E_RNA) where: Base-Base interactions energy: -116.930 where: short stacking energy: -66.079 Base-Backbone interact. energy: 0.721 local terms energy: -77.996972 where: bonds (distance) C4'-P energy: -14.695 bonds (distance) P-C4' energy: -16.442 flat angles C4'-P-C4' energy: -17.381 flat angles P-C4'-P energy: -12.606 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: 2, replica: 9 ===================================== Write number: 436 Temperature: 0.950000 Total energy: -167.114155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.114155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.114155 (E_RNA) where: Base-Base interactions energy: -94.037 where: short stacking energy: -53.112 Base-Backbone interact. energy: -0.260 local terms energy: -72.817634 where: bonds (distance) C4'-P energy: -15.491 bonds (distance) P-C4' energy: -14.592 flat angles C4'-P-C4' energy: -16.304 flat angles P-C4'-P energy: -10.813 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: 3, replica: 4 ===================================== Write number: 436 Temperature: 1.000000 Total energy: -109.425843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.425843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.425843 (E_RNA) where: Base-Base interactions energy: -49.950 where: short stacking energy: -37.699 Base-Backbone interact. energy: -0.019 local terms energy: -59.456800 where: bonds (distance) C4'-P energy: -11.159 bonds (distance) P-C4' energy: -15.113 flat angles C4'-P-C4' energy: -16.382 flat angles P-C4'-P energy: -6.050 tors. eta vs tors. theta energy: -10.753 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: 10 ===================================== Write number: 436 Temperature: 1.050000 Total energy: -115.344536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.344536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.344536 (E_RNA) where: Base-Base interactions energy: -61.470 where: short stacking energy: -25.498 Base-Backbone interact. energy: -0.032 local terms energy: -53.842553 where: bonds (distance) C4'-P energy: -17.489 bonds (distance) P-C4' energy: -17.358 flat angles C4'-P-C4' energy: -9.460 flat angles P-C4'-P energy: -7.017 tors. eta vs tors. theta energy: -2.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 436 Temperature: 1.100000 Total energy: -102.521193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.521193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.521193 (E_RNA) where: Base-Base interactions energy: -44.079 where: short stacking energy: -33.635 Base-Backbone interact. energy: 0.118 local terms energy: -58.559736 where: bonds (distance) C4'-P energy: -11.899 bonds (distance) P-C4' energy: -15.308 flat angles C4'-P-C4' energy: -13.800 flat angles P-C4'-P energy: -9.927 tors. eta vs tors. theta energy: -7.626 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: 6 ===================================== Write number: 436 Temperature: 1.150000 Total energy: -96.971235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.971235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.971235 (E_RNA) where: Base-Base interactions energy: -43.657 where: short stacking energy: -33.561 Base-Backbone interact. energy: 0.075 local terms energy: -53.389176 where: bonds (distance) C4'-P energy: -9.508 bonds (distance) P-C4' energy: -15.565 flat angles C4'-P-C4' energy: -14.418 flat angles P-C4'-P energy: -8.829 tors. eta vs tors. theta energy: -5.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 436 Temperature: 1.200000 Total energy: -95.124342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.124342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.124342 (E_RNA) where: Base-Base interactions energy: -38.487 where: short stacking energy: -29.780 Base-Backbone interact. energy: -0.264 local terms energy: -56.372653 where: bonds (distance) C4'-P energy: -17.035 bonds (distance) P-C4' energy: -13.818 flat angles C4'-P-C4' energy: -12.656 flat angles P-C4'-P energy: -6.370 tors. eta vs tors. theta energy: -6.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 436 Temperature: 1.250000 Total energy: -81.854775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.854775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.854775 (E_RNA) where: Base-Base interactions energy: -35.031 where: short stacking energy: -31.878 Base-Backbone interact. energy: 0.062 local terms energy: -46.885975 where: bonds (distance) C4'-P energy: -14.380 bonds (distance) P-C4' energy: -13.223 flat angles C4'-P-C4' energy: -9.893 flat angles P-C4'-P energy: -6.290 tors. eta vs tors. theta energy: -3.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -85.962379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.962379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.962379 (E_RNA) where: Base-Base interactions energy: -32.562 where: short stacking energy: -25.145 Base-Backbone interact. energy: -0.132 local terms energy: -53.268276 where: bonds (distance) C4'-P energy: -14.803 bonds (distance) P-C4' energy: -15.587 flat angles C4'-P-C4' energy: -12.716 flat angles P-C4'-P energy: -6.866 tors. eta vs tors. theta energy: -3.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -78.183886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.183886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.183886 (E_RNA) where: Base-Base interactions energy: -21.790 where: short stacking energy: -21.790 Base-Backbone interact. energy: -0.138 local terms energy: -56.255848 where: bonds (distance) C4'-P energy: -15.834 bonds (distance) P-C4' energy: -15.117 flat angles C4'-P-C4' energy: -15.617 flat angles P-C4'-P energy: -7.538 tors. eta vs tors. theta energy: -2.150 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: 2 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -204.014519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.014519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.014519 (E_RNA) where: Base-Base interactions energy: -122.653 where: short stacking energy: -71.240 Base-Backbone interact. energy: -0.075 local terms energy: -81.286632 where: bonds (distance) C4'-P energy: -14.476 bonds (distance) P-C4' energy: -17.601 flat angles C4'-P-C4' energy: -15.583 flat angles P-C4'-P energy: -14.197 tors. eta vs tors. theta energy: -19.430 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: 9 ===================================== Write number: 437 Temperature: 0.950000 Total energy: -185.004479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.004479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.004479 (E_RNA) where: Base-Base interactions energy: -117.079 where: short stacking energy: -53.661 Base-Backbone interact. energy: -0.456 local terms energy: -67.468908 where: bonds (distance) C4'-P energy: -14.282 bonds (distance) P-C4' energy: -14.316 flat angles C4'-P-C4' energy: -16.381 flat angles P-C4'-P energy: -6.640 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: 3, replica: 4 ===================================== Write number: 437 Temperature: 1.000000 Total energy: -124.580580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.580580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.580580 (E_RNA) where: Base-Base interactions energy: -60.173 where: short stacking energy: -48.290 Base-Backbone interact. energy: -0.092 local terms energy: -64.316129 where: bonds (distance) C4'-P energy: -11.858 bonds (distance) P-C4' energy: -16.116 flat angles C4'-P-C4' energy: -13.078 flat angles P-C4'-P energy: -12.907 tors. eta vs tors. theta energy: -10.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 437 Temperature: 1.050000 Total energy: -124.778391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.778391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.778391 (E_RNA) where: Base-Base interactions energy: -71.096 where: short stacking energy: -42.180 Base-Backbone interact. energy: 1.496 local terms energy: -55.179171 where: bonds (distance) C4'-P energy: -12.670 bonds (distance) P-C4' energy: -16.275 flat angles C4'-P-C4' energy: -15.012 flat angles P-C4'-P energy: -4.165 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: 5, replica: 7 ===================================== Write number: 437 Temperature: 1.100000 Total energy: -100.250780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.250780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.250780 (E_RNA) where: Base-Base interactions energy: -41.139 where: short stacking energy: -34.124 Base-Backbone interact. energy: -0.142 local terms energy: -58.969600 where: bonds (distance) C4'-P energy: -15.772 bonds (distance) P-C4' energy: -13.821 flat angles C4'-P-C4' energy: -15.329 flat angles P-C4'-P energy: -10.721 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: 6, replica: 5 ===================================== Write number: 437 Temperature: 1.150000 Total energy: -109.286147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.286147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.286147 (E_RNA) where: Base-Base interactions energy: -53.318 where: short stacking energy: -34.954 Base-Backbone interact. energy: -0.127 local terms energy: -55.841783 where: bonds (distance) C4'-P energy: -14.761 bonds (distance) P-C4' energy: -13.598 flat angles C4'-P-C4' energy: -12.869 flat angles P-C4'-P energy: -6.145 tors. eta vs tors. theta energy: -8.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 437 Temperature: 1.200000 Total energy: -87.997398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.997398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.997398 (E_RNA) where: Base-Base interactions energy: -38.808 where: short stacking energy: -25.082 Base-Backbone interact. energy: -0.251 local terms energy: -48.937671 where: bonds (distance) C4'-P energy: -11.158 bonds (distance) P-C4' energy: -14.044 flat angles C4'-P-C4' energy: -16.056 flat angles P-C4'-P energy: -8.369 tors. eta vs tors. theta energy: 0.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 437 Temperature: 1.250000 Total energy: -88.658376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.658376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.658376 (E_RNA) where: Base-Base interactions energy: -35.588 where: short stacking energy: -31.924 Base-Backbone interact. energy: 1.614 local terms energy: -54.684566 where: bonds (distance) C4'-P energy: -6.109 bonds (distance) P-C4' energy: -15.516 flat angles C4'-P-C4' energy: -14.205 flat angles P-C4'-P energy: -11.899 tors. eta vs tors. theta energy: -6.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -79.524457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.524457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.524457 (E_RNA) where: Base-Base interactions energy: -24.856 where: short stacking energy: -20.316 Base-Backbone interact. energy: 0.418 local terms energy: -55.086027 where: bonds (distance) C4'-P energy: -15.596 bonds (distance) P-C4' energy: -13.670 flat angles C4'-P-C4' energy: -15.467 flat angles P-C4'-P energy: -6.598 tors. eta vs tors. theta energy: -3.755 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: 3 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -76.720921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.720921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.720921 (E_RNA) where: Base-Base interactions energy: -28.864 where: short stacking energy: -7.825 Base-Backbone interact. energy: -0.155 local terms energy: -47.701713 where: bonds (distance) C4'-P energy: -15.031 bonds (distance) P-C4' energy: -12.131 flat angles C4'-P-C4' energy: -16.759 flat angles P-C4'-P energy: -5.958 tors. eta vs tors. theta energy: 2.177 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: 1, replica: 9 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -196.270139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.270139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.270139 (E_RNA) where: Base-Base interactions energy: -122.342 where: short stacking energy: -58.715 Base-Backbone interact. energy: -0.114 local terms energy: -73.814669 where: bonds (distance) C4'-P energy: -15.878 bonds (distance) P-C4' energy: -14.162 flat angles C4'-P-C4' energy: -16.292 flat angles P-C4'-P energy: -9.294 tors. eta vs tors. theta energy: -18.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 438 Temperature: 0.950000 Total energy: -190.664046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.664046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.664046 (E_RNA) where: Base-Base interactions energy: -115.079 where: short stacking energy: -60.220 Base-Backbone interact. energy: -0.101 local terms energy: -75.483719 where: bonds (distance) C4'-P energy: -11.234 bonds (distance) P-C4' energy: -17.925 flat angles C4'-P-C4' energy: -17.277 flat angles P-C4'-P energy: -10.966 tors. eta vs tors. theta energy: -18.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 438 Temperature: 1.000000 Total energy: -138.696969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.696969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.696969 (E_RNA) where: Base-Base interactions energy: -72.507 where: short stacking energy: -47.227 Base-Backbone interact. energy: -0.178 local terms energy: -66.011780 where: bonds (distance) C4'-P energy: -13.822 bonds (distance) P-C4' energy: -14.577 flat angles C4'-P-C4' energy: -15.235 flat angles P-C4'-P energy: -9.280 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: 4, replica: 4 ===================================== Write number: 438 Temperature: 1.050000 Total energy: -120.219632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.219632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.219632 (E_RNA) where: Base-Base interactions energy: -53.665 where: short stacking energy: -53.665 Base-Backbone interact. energy: -0.030 local terms energy: -66.524586 where: bonds (distance) C4'-P energy: -15.304 bonds (distance) P-C4' energy: -15.358 flat angles C4'-P-C4' energy: -16.655 flat angles P-C4'-P energy: -6.873 tors. eta vs tors. theta energy: -12.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 438 Temperature: 1.100000 Total energy: -115.887878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.887878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.887878 (E_RNA) where: Base-Base interactions energy: -64.893 where: short stacking energy: -48.528 Base-Backbone interact. energy: -1.063 local terms energy: -49.931684 where: bonds (distance) C4'-P energy: -8.214 bonds (distance) P-C4' energy: -16.575 flat angles C4'-P-C4' energy: -8.357 flat angles P-C4'-P energy: -10.263 tors. eta vs tors. theta energy: -6.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 438 Temperature: 1.150000 Total energy: -100.530972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.530972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.530972 (E_RNA) where: Base-Base interactions energy: -46.468 where: short stacking energy: -46.340 Base-Backbone interact. energy: 0.204 local terms energy: -54.266640 where: bonds (distance) C4'-P energy: -13.073 bonds (distance) P-C4' energy: -13.332 flat angles C4'-P-C4' energy: -10.669 flat angles P-C4'-P energy: -6.334 tors. eta vs tors. theta energy: -10.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 438 Temperature: 1.200000 Total energy: -82.353055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.353055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.353055 (E_RNA) where: Base-Base interactions energy: -33.443 where: short stacking energy: -27.476 Base-Backbone interact. energy: 2.191 local terms energy: -51.101365 where: bonds (distance) C4'-P energy: -15.216 bonds (distance) P-C4' energy: -10.820 flat angles C4'-P-C4' energy: -16.995 flat angles P-C4'-P energy: -7.795 tors. eta vs tors. theta energy: -0.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 438 Temperature: 1.250000 Total energy: -85.229929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.229929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.229929 (E_RNA) where: Base-Base interactions energy: -44.272 where: short stacking energy: -17.947 Base-Backbone interact. energy: 0.084 local terms energy: -41.041129 where: bonds (distance) C4'-P energy: -12.918 bonds (distance) P-C4' energy: -15.326 flat angles C4'-P-C4' energy: -7.120 flat angles P-C4'-P energy: -6.955 tors. eta vs tors. theta energy: 1.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 438 Temperature: 1.300000 Total energy: -98.376106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.376106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.376106 (E_RNA) where: Base-Base interactions energy: -46.222 where: short stacking energy: -29.089 Base-Backbone interact. energy: -0.201 local terms energy: -51.952387 where: bonds (distance) C4'-P energy: -12.169 bonds (distance) P-C4' energy: -9.847 flat angles C4'-P-C4' energy: -14.439 flat angles P-C4'-P energy: -7.790 tors. eta vs tors. theta energy: -7.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -75.509374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.509374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.509374 (E_RNA) where: Base-Base interactions energy: -25.504 where: short stacking energy: -25.061 Base-Backbone interact. energy: -0.155 local terms energy: -49.849879 where: bonds (distance) C4'-P energy: -14.627 bonds (distance) P-C4' energy: -12.954 flat angles C4'-P-C4' energy: -15.819 flat angles P-C4'-P energy: -6.002 tors. eta vs tors. theta energy: -0.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -192.837003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.837003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.837003 (E_RNA) where: Base-Base interactions energy: -124.547 where: short stacking energy: -59.808 Base-Backbone interact. energy: -0.088 local terms energy: -68.201998 where: bonds (distance) C4'-P energy: -16.065 bonds (distance) P-C4' energy: -11.808 flat angles C4'-P-C4' energy: -14.497 flat angles P-C4'-P energy: -9.155 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: 2, replica: 2 ===================================== Write number: 439 Temperature: 0.950000 Total energy: -193.857285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.857285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.857285 (E_RNA) where: Base-Base interactions energy: -117.552 where: short stacking energy: -67.457 Base-Backbone interact. energy: 1.299 local terms energy: -77.604674 where: bonds (distance) C4'-P energy: -15.883 bonds (distance) P-C4' energy: -15.411 flat angles C4'-P-C4' energy: -18.901 flat angles P-C4'-P energy: -10.210 tors. eta vs tors. theta energy: -17.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 439 Temperature: 1.000000 Total energy: -137.622020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.622020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.622020 (E_RNA) where: Base-Base interactions energy: -72.973 where: short stacking energy: -46.628 Base-Backbone interact. energy: -0.276 local terms energy: -64.373990 where: bonds (distance) C4'-P energy: -17.166 bonds (distance) P-C4' energy: -14.501 flat angles C4'-P-C4' energy: -12.016 flat angles P-C4'-P energy: -6.735 tors. eta vs tors. theta energy: -13.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 439 Temperature: 1.050000 Total energy: -107.675685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.675685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.675685 (E_RNA) where: Base-Base interactions energy: -45.593 where: short stacking energy: -44.138 Base-Backbone interact. energy: -0.128 local terms energy: -61.954506 where: bonds (distance) C4'-P energy: -13.920 bonds (distance) P-C4' energy: -14.469 flat angles C4'-P-C4' energy: -11.130 flat angles P-C4'-P energy: -13.163 tors. eta vs tors. theta energy: -9.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 439 Temperature: 1.100000 Total energy: -108.453765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.453765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.453765 (E_RNA) where: Base-Base interactions energy: -43.402 where: short stacking energy: -34.534 Base-Backbone interact. energy: -0.344 local terms energy: -64.707431 where: bonds (distance) C4'-P energy: -12.649 bonds (distance) P-C4' energy: -14.914 flat angles C4'-P-C4' energy: -16.745 flat angles P-C4'-P energy: -12.560 tors. eta vs tors. theta energy: -7.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 439 Temperature: 1.150000 Total energy: -99.009199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.009199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.009199 (E_RNA) where: Base-Base interactions energy: -54.286 where: short stacking energy: -27.076 Base-Backbone interact. energy: -0.683 local terms energy: -44.039739 where: bonds (distance) C4'-P energy: -8.960 bonds (distance) P-C4' energy: -14.339 flat angles C4'-P-C4' energy: -12.829 flat angles P-C4'-P energy: -3.919 tors. eta vs tors. theta energy: -3.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 439 Temperature: 1.200000 Total energy: -85.360760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.360760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.360760 (E_RNA) where: Base-Base interactions energy: -42.750 where: short stacking energy: -24.549 Base-Backbone interact. energy: 0.693 local terms energy: -43.303715 where: bonds (distance) C4'-P energy: -13.793 bonds (distance) P-C4' energy: -16.460 flat angles C4'-P-C4' energy: -10.636 flat angles P-C4'-P energy: -5.030 tors. eta vs tors. theta energy: 2.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 439 Temperature: 1.250000 Total energy: -85.043824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.043824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.043824 (E_RNA) where: Base-Base interactions energy: -35.097 where: short stacking energy: -27.935 Base-Backbone interact. energy: -0.489 local terms energy: -49.457358 where: bonds (distance) C4'-P energy: -13.910 bonds (distance) P-C4' energy: -13.658 flat angles C4'-P-C4' energy: -16.239 flat angles P-C4'-P energy: -5.736 tors. eta vs tors. theta energy: 0.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 439 Temperature: 1.300000 Total energy: -86.320676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.320676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.320676 (E_RNA) where: Base-Base interactions energy: -28.680 where: short stacking energy: -26.606 Base-Backbone interact. energy: 0.580 local terms energy: -58.220135 where: bonds (distance) C4'-P energy: -14.388 bonds (distance) P-C4' energy: -14.117 flat angles C4'-P-C4' energy: -12.350 flat angles P-C4'-P energy: -10.327 tors. eta vs tors. theta energy: -7.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -76.632539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.632539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.632539 (E_RNA) where: Base-Base interactions energy: -29.325 where: short stacking energy: -28.726 Base-Backbone interact. energy: -0.148 local terms energy: -47.159302 where: bonds (distance) C4'-P energy: -12.376 bonds (distance) P-C4' energy: -10.905 flat angles C4'-P-C4' energy: -11.805 flat angles P-C4'-P energy: -11.234 tors. eta vs tors. theta energy: -0.839 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: 440 Temperature: 0.900000 Total energy: -207.195430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.195430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.195430 (E_RNA) where: Base-Base interactions energy: -133.059 where: short stacking energy: -73.644 Base-Backbone interact. energy: -0.009 local terms energy: -74.128221 where: bonds (distance) C4'-P energy: -14.591 bonds (distance) P-C4' energy: -16.777 flat angles C4'-P-C4' energy: -16.522 flat angles P-C4'-P energy: -11.362 tors. eta vs tors. theta energy: -14.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 440 Temperature: 0.950000 Total energy: -182.998885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.998885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.998885 (E_RNA) where: Base-Base interactions energy: -106.514 where: short stacking energy: -62.452 Base-Backbone interact. energy: -0.016 local terms energy: -76.469122 where: bonds (distance) C4'-P energy: -13.941 bonds (distance) P-C4' energy: -13.688 flat angles C4'-P-C4' energy: -18.053 flat angles P-C4'-P energy: -11.795 tors. eta vs tors. theta energy: -18.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 440 Temperature: 1.000000 Total energy: -126.976801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.976801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.976801 (E_RNA) where: Base-Base interactions energy: -61.276 where: short stacking energy: -45.733 Base-Backbone interact. energy: -0.127 local terms energy: -65.573621 where: bonds (distance) C4'-P energy: -13.528 bonds (distance) P-C4' energy: -16.805 flat angles C4'-P-C4' energy: -14.144 flat angles P-C4'-P energy: -9.972 tors. eta vs tors. theta energy: -11.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 440 Temperature: 1.050000 Total energy: -115.896307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.896307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.896307 (E_RNA) where: Base-Base interactions energy: -58.447 where: short stacking energy: -34.320 Base-Backbone interact. energy: 0.067 local terms energy: -57.515855 where: bonds (distance) C4'-P energy: -13.607 bonds (distance) P-C4' energy: -12.294 flat angles C4'-P-C4' energy: -17.216 flat angles P-C4'-P energy: -9.572 tors. eta vs tors. theta energy: -4.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 440 Temperature: 1.100000 Total energy: -97.804488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.804488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.804488 (E_RNA) where: Base-Base interactions energy: -44.642 where: short stacking energy: -34.405 Base-Backbone interact. energy: -0.113 local terms energy: -53.049267 where: bonds (distance) C4'-P energy: -14.309 bonds (distance) P-C4' energy: -14.839 flat angles C4'-P-C4' energy: -14.459 flat angles P-C4'-P energy: -9.329 tors. eta vs tors. theta energy: -0.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 440 Temperature: 1.150000 Total energy: -106.678220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.678220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.678220 (E_RNA) where: Base-Base interactions energy: -48.131 where: short stacking energy: -42.293 Base-Backbone interact. energy: -0.033 local terms energy: -58.514980 where: bonds (distance) C4'-P energy: -17.121 bonds (distance) P-C4' energy: -17.371 flat angles C4'-P-C4' energy: -11.316 flat angles P-C4'-P energy: -1.028 tors. eta vs tors. theta energy: -11.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 440 Temperature: 1.200000 Total energy: -97.094308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.094308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.094308 (E_RNA) where: Base-Base interactions energy: -41.964 where: short stacking energy: -39.431 Base-Backbone interact. energy: -1.044 local terms energy: -54.086326 where: bonds (distance) C4'-P energy: -15.754 bonds (distance) P-C4' energy: -14.092 flat angles C4'-P-C4' energy: -12.710 flat angles P-C4'-P energy: -6.996 tors. eta vs tors. theta energy: -4.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 440 Temperature: 1.250000 Total energy: -80.286047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.286047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.286047 (E_RNA) where: Base-Base interactions energy: -32.011 where: short stacking energy: -21.590 Base-Backbone interact. energy: -0.208 local terms energy: -48.066608 where: bonds (distance) C4'-P energy: -12.878 bonds (distance) P-C4' energy: -11.021 flat angles C4'-P-C4' energy: -15.134 flat angles P-C4'-P energy: -9.429 tors. eta vs tors. theta energy: 0.396 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: 6 ===================================== Write number: 440 Temperature: 1.300000 Total energy: -91.313116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.313116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.313116 (E_RNA) where: Base-Base interactions energy: -33.061 where: short stacking energy: -33.161 Base-Backbone interact. energy: -0.029 local terms energy: -58.222797 where: bonds (distance) C4'-P energy: -13.456 bonds (distance) P-C4' energy: -16.201 flat angles C4'-P-C4' energy: -17.657 flat angles P-C4'-P energy: -3.021 tors. eta vs tors. theta energy: -7.888 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: 1 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -70.953837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -70.953837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -70.953837 (E_RNA) where: Base-Base interactions energy: -25.326 where: short stacking energy: -22.808 Base-Backbone interact. energy: -1.415 local terms energy: -44.213527 where: bonds (distance) C4'-P energy: -12.604 bonds (distance) P-C4' energy: -15.684 flat angles C4'-P-C4' energy: -9.303 flat angles P-C4'-P energy: -3.136 tors. eta vs tors. theta energy: -3.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -192.586877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.586877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.586877 (E_RNA) where: Base-Base interactions energy: -119.796 where: short stacking energy: -68.194 Base-Backbone interact. energy: -0.035 local terms energy: -72.756228 where: bonds (distance) C4'-P energy: -13.545 bonds (distance) P-C4' energy: -15.288 flat angles C4'-P-C4' energy: -14.786 flat angles P-C4'-P energy: -8.758 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: 2, replica: 9 ===================================== Write number: 441 Temperature: 0.950000 Total energy: -181.513187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.513187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.513187 (E_RNA) where: Base-Base interactions energy: -116.171 where: short stacking energy: -53.652 Base-Backbone interact. energy: 0.506 local terms energy: -65.848275 where: bonds (distance) C4'-P energy: -14.173 bonds (distance) P-C4' energy: -16.522 flat angles C4'-P-C4' energy: -11.898 flat angles P-C4'-P energy: -11.413 tors. eta vs tors. theta energy: -11.842 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: 441 Temperature: 1.000000 Total energy: -138.024786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.024786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.024786 (E_RNA) where: Base-Base interactions energy: -76.693 where: short stacking energy: -46.810 Base-Backbone interact. energy: -0.006 local terms energy: -61.325960 where: bonds (distance) C4'-P energy: -15.738 bonds (distance) P-C4' energy: -17.588 flat angles C4'-P-C4' energy: -6.390 flat angles P-C4'-P energy: -9.241 tors. eta vs tors. theta energy: -12.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 441 Temperature: 1.050000 Total energy: -128.647524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.647524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.647524 (E_RNA) where: Base-Base interactions energy: -69.530 where: short stacking energy: -38.902 Base-Backbone interact. energy: -0.146 local terms energy: -58.970996 where: bonds (distance) C4'-P energy: -7.393 bonds (distance) P-C4' energy: -15.033 flat angles C4'-P-C4' energy: -16.697 flat angles P-C4'-P energy: -10.936 tors. eta vs tors. theta energy: -8.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 441 Temperature: 1.100000 Total energy: -135.184262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.184262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.184262 (E_RNA) where: Base-Base interactions energy: -72.358 where: short stacking energy: -41.070 Base-Backbone interact. energy: -0.152 local terms energy: -62.674013 where: bonds (distance) C4'-P energy: -11.817 bonds (distance) P-C4' energy: -13.991 flat angles C4'-P-C4' energy: -14.986 flat angles P-C4'-P energy: -12.918 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: 6, replica: 3 ===================================== Write number: 441 Temperature: 1.150000 Total energy: -87.145911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.145911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.145911 (E_RNA) where: Base-Base interactions energy: -41.077 where: short stacking energy: -28.299 Base-Backbone interact. energy: -0.142 local terms energy: -45.927001 where: bonds (distance) C4'-P energy: -11.787 bonds (distance) P-C4' energy: -13.985 flat angles C4'-P-C4' energy: -11.105 flat angles P-C4'-P energy: -8.414 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: 7, replica: 4 ===================================== Write number: 441 Temperature: 1.200000 Total energy: -83.329954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.329954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.329954 (E_RNA) where: Base-Base interactions energy: -32.623 where: short stacking energy: -31.187 Base-Backbone interact. energy: -0.167 local terms energy: -50.539247 where: bonds (distance) C4'-P energy: -11.370 bonds (distance) P-C4' energy: -13.542 flat angles C4'-P-C4' energy: -14.306 flat angles P-C4'-P energy: -10.275 tors. eta vs tors. theta energy: -1.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 441 Temperature: 1.250000 Total energy: -91.666210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.666210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.666210 (E_RNA) where: Base-Base interactions energy: -36.507 where: short stacking energy: -36.215 Base-Backbone interact. energy: -0.210 local terms energy: -54.948789 where: bonds (distance) C4'-P energy: -15.042 bonds (distance) P-C4' energy: -14.409 flat angles C4'-P-C4' energy: -10.050 flat angles P-C4'-P energy: -9.389 tors. eta vs tors. theta energy: -6.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 441 Temperature: 1.300000 Total energy: -80.827893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.827893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.827893 (E_RNA) where: Base-Base interactions energy: -29.093 where: short stacking energy: -29.393 Base-Backbone interact. energy: -0.058 local terms energy: -51.676982 where: bonds (distance) C4'-P energy: -15.850 bonds (distance) P-C4' energy: -10.797 flat angles C4'-P-C4' energy: -14.150 flat angles P-C4'-P energy: -5.096 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: 10, replica: 1 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -70.150711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -70.150711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -70.150711 (E_RNA) where: Base-Base interactions energy: -24.915 where: short stacking energy: -24.915 Base-Backbone interact. energy: -0.056 local terms energy: -45.179245 where: bonds (distance) C4'-P energy: -13.581 bonds (distance) P-C4' energy: -12.677 flat angles C4'-P-C4' energy: -9.958 flat angles P-C4'-P energy: -4.430 tors. eta vs tors. theta energy: -4.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -164.291793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.291793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.291793 (E_RNA) where: Base-Base interactions energy: -92.339 where: short stacking energy: -60.443 Base-Backbone interact. energy: -0.009 local terms energy: -71.944218 where: bonds (distance) C4'-P energy: -14.666 bonds (distance) P-C4' energy: -16.873 flat angles C4'-P-C4' energy: -15.919 flat angles P-C4'-P energy: -11.588 tors. eta vs tors. theta energy: -12.899 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: 2, replica: 2 ===================================== Write number: 442 Temperature: 0.950000 Total energy: -191.587111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.587111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.587111 (E_RNA) where: Base-Base interactions energy: -117.256 where: short stacking energy: -72.927 Base-Backbone interact. energy: -0.011 local terms energy: -74.319990 where: bonds (distance) C4'-P energy: -11.939 bonds (distance) P-C4' energy: -12.240 flat angles C4'-P-C4' energy: -17.001 flat angles P-C4'-P energy: -13.013 tors. eta vs tors. theta energy: -20.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 442 Temperature: 1.000000 Total energy: -147.290542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.290542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.290542 (E_RNA) where: Base-Base interactions energy: -76.651 where: short stacking energy: -53.840 Base-Backbone interact. energy: -0.004 local terms energy: -70.634945 where: bonds (distance) C4'-P energy: -15.660 bonds (distance) P-C4' energy: -18.080 flat angles C4'-P-C4' energy: -15.028 flat angles P-C4'-P energy: -6.190 tors. eta vs tors. theta energy: -15.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 442 Temperature: 1.050000 Total energy: -124.999780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.999780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.999780 (E_RNA) where: Base-Base interactions energy: -51.575 where: short stacking energy: -48.024 Base-Backbone interact. energy: -0.003 local terms energy: -73.421654 where: bonds (distance) C4'-P energy: -15.965 bonds (distance) P-C4' energy: -17.520 flat angles C4'-P-C4' energy: -16.246 flat angles P-C4'-P energy: -8.448 tors. eta vs tors. theta energy: -15.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 442 Temperature: 1.100000 Total energy: -112.411806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.411806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.411806 (E_RNA) where: Base-Base interactions energy: -47.445 where: short stacking energy: -44.017 Base-Backbone interact. energy: -0.292 local terms energy: -64.674778 where: bonds (distance) C4'-P energy: -15.917 bonds (distance) P-C4' energy: -13.793 flat angles C4'-P-C4' energy: -16.067 flat angles P-C4'-P energy: -11.982 tors. eta vs tors. theta energy: -6.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 442 Temperature: 1.150000 Total energy: -92.822505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.822505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.822505 (E_RNA) where: Base-Base interactions energy: -28.835 where: short stacking energy: -27.444 Base-Backbone interact. energy: -0.419 local terms energy: -63.568375 where: bonds (distance) C4'-P energy: -15.043 bonds (distance) P-C4' energy: -17.834 flat angles C4'-P-C4' energy: -14.055 flat angles P-C4'-P energy: -12.792 tors. eta vs tors. theta energy: -3.844 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: 442 Temperature: 1.200000 Total energy: -82.497023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.497023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.497023 (E_RNA) where: Base-Base interactions energy: -30.742 where: short stacking energy: -25.848 Base-Backbone interact. energy: -0.344 local terms energy: -51.411105 where: bonds (distance) C4'-P energy: -15.924 bonds (distance) P-C4' energy: -12.641 flat angles C4'-P-C4' energy: -14.529 flat angles P-C4'-P energy: -6.265 tors. eta vs tors. theta energy: -2.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 442 Temperature: 1.250000 Total energy: -86.364562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.364562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.364562 (E_RNA) where: Base-Base interactions energy: -35.554 where: short stacking energy: -33.573 Base-Backbone interact. energy: -0.033 local terms energy: -50.777824 where: bonds (distance) C4'-P energy: -14.412 bonds (distance) P-C4' energy: -15.191 flat angles C4'-P-C4' energy: -10.999 flat angles P-C4'-P energy: -6.110 tors. eta vs tors. theta energy: -4.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 442 Temperature: 1.300000 Total energy: -92.634838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.634838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.634838 (E_RNA) where: Base-Base interactions energy: -37.837 where: short stacking energy: -34.425 Base-Backbone interact. energy: -0.060 local terms energy: -54.737746 where: bonds (distance) C4'-P energy: -10.764 bonds (distance) P-C4' energy: -16.604 flat angles C4'-P-C4' energy: -14.562 flat angles P-C4'-P energy: -6.900 tors. eta vs tors. theta energy: -5.907 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: 442 Temperature: 1.350000 Total energy: -85.624760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.624760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.624760 (E_RNA) where: Base-Base interactions energy: -44.112 where: short stacking energy: -34.184 Base-Backbone interact. energy: -0.303 local terms energy: -41.209310 where: bonds (distance) C4'-P energy: -11.693 bonds (distance) P-C4' energy: -9.869 flat angles C4'-P-C4' energy: -12.543 flat angles P-C4'-P energy: -1.212 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: 1, replica: 9 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -173.203824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.203824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.203824 (E_RNA) where: Base-Base interactions energy: -99.704 where: short stacking energy: -65.025 Base-Backbone interact. energy: -0.018 local terms energy: -73.481970 where: bonds (distance) C4'-P energy: -14.235 bonds (distance) P-C4' energy: -16.004 flat angles C4'-P-C4' energy: -15.961 flat angles P-C4'-P energy: -10.201 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: 2, replica: 2 ===================================== Write number: 443 Temperature: 0.950000 Total energy: -195.938510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.938510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.938510 (E_RNA) where: Base-Base interactions energy: -117.261 where: short stacking energy: -73.061 Base-Backbone interact. energy: -0.784 local terms energy: -77.893786 where: bonds (distance) C4'-P energy: -9.304 bonds (distance) P-C4' energy: -16.326 flat angles C4'-P-C4' energy: -17.696 flat angles P-C4'-P energy: -13.294 tors. eta vs tors. theta energy: -21.274 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: 3, replica: 5 ===================================== Write number: 443 Temperature: 1.000000 Total energy: -115.028282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.028282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.028282 (E_RNA) where: Base-Base interactions energy: -56.990 where: short stacking energy: -39.196 Base-Backbone interact. energy: -0.732 local terms energy: -57.306085 where: bonds (distance) C4'-P energy: -15.270 bonds (distance) P-C4' energy: -17.340 flat angles C4'-P-C4' energy: -14.365 flat angles P-C4'-P energy: -4.694 tors. eta vs tors. theta energy: -5.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 443 Temperature: 1.050000 Total energy: -113.290234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.290234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.290234 (E_RNA) where: Base-Base interactions energy: -54.933 where: short stacking energy: -31.757 Base-Backbone interact. energy: -0.953 local terms energy: -57.404812 where: bonds (distance) C4'-P energy: -14.218 bonds (distance) P-C4' energy: -15.494 flat angles C4'-P-C4' energy: -12.432 flat angles P-C4'-P energy: -12.096 tors. eta vs tors. theta energy: -3.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 443 Temperature: 1.100000 Total energy: -107.427653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.427653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.427653 (E_RNA) where: Base-Base interactions energy: -48.406 where: short stacking energy: -37.906 Base-Backbone interact. energy: -0.063 local terms energy: -58.958840 where: bonds (distance) C4'-P energy: -16.653 bonds (distance) P-C4' energy: -17.643 flat angles C4'-P-C4' energy: -12.030 flat angles P-C4'-P energy: -5.701 tors. eta vs tors. theta energy: -6.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 443 Temperature: 1.150000 Total energy: -107.258966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.258966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.258966 (E_RNA) where: Base-Base interactions energy: -51.064 where: short stacking energy: -43.265 Base-Backbone interact. energy: 0.023 local terms energy: -56.217413 where: bonds (distance) C4'-P energy: -13.224 bonds (distance) P-C4' energy: -13.676 flat angles C4'-P-C4' energy: -14.053 flat angles P-C4'-P energy: -7.315 tors. eta vs tors. theta energy: -7.949 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: 6 ===================================== Write number: 443 Temperature: 1.200000 Total energy: -87.177188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.177188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.177188 (E_RNA) where: Base-Base interactions energy: -32.988 where: short stacking energy: -32.988 Base-Backbone interact. energy: -0.249 local terms energy: -53.939632 where: bonds (distance) C4'-P energy: -14.757 bonds (distance) P-C4' energy: -12.872 flat angles C4'-P-C4' energy: -12.245 flat angles P-C4'-P energy: -9.706 tors. eta vs tors. theta energy: -4.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 443 Temperature: 1.250000 Total energy: -91.337061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.337061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.337061 (E_RNA) where: Base-Base interactions energy: -37.356 where: short stacking energy: -28.360 Base-Backbone interact. energy: -0.089 local terms energy: -53.892857 where: bonds (distance) C4'-P energy: -13.262 bonds (distance) P-C4' energy: -13.669 flat angles C4'-P-C4' energy: -14.290 flat angles P-C4'-P energy: -8.277 tors. eta vs tors. theta energy: -4.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 443 Temperature: 1.300000 Total energy: -78.415011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.415011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.415011 (E_RNA) where: Base-Base interactions energy: -29.431 where: short stacking energy: -26.400 Base-Backbone interact. energy: -0.048 local terms energy: -48.936324 where: bonds (distance) C4'-P energy: -14.062 bonds (distance) P-C4' energy: -14.337 flat angles C4'-P-C4' energy: -5.583 flat angles P-C4'-P energy: -9.533 tors. eta vs tors. theta energy: -5.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -70.783851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -70.783851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -70.783851 (E_RNA) where: Base-Base interactions energy: -27.522 where: short stacking energy: -23.831 Base-Backbone interact. energy: -0.437 local terms energy: -42.824112 where: bonds (distance) C4'-P energy: -10.008 bonds (distance) P-C4' energy: -17.528 flat angles C4'-P-C4' energy: -10.870 flat angles P-C4'-P energy: 2.164 tors. eta vs tors. theta energy: -6.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -195.036583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.036583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.036583 (E_RNA) where: Base-Base interactions energy: -119.566 where: short stacking energy: -71.750 Base-Backbone interact. energy: -0.024 local terms energy: -75.447012 where: bonds (distance) C4'-P energy: -10.564 bonds (distance) P-C4' energy: -17.749 flat angles C4'-P-C4' energy: -16.109 flat angles P-C4'-P energy: -12.590 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: 2, replica: 9 ===================================== Write number: 444 Temperature: 0.950000 Total energy: -168.653926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.653926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.653926 (E_RNA) where: Base-Base interactions energy: -95.116 where: short stacking energy: -55.856 Base-Backbone interact. energy: -0.038 local terms energy: -73.500377 where: bonds (distance) C4'-P energy: -13.399 bonds (distance) P-C4' energy: -16.650 flat angles C4'-P-C4' energy: -16.358 flat angles P-C4'-P energy: -10.138 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: 444 Temperature: 1.000000 Total energy: -122.560123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.560123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.560123 (E_RNA) where: Base-Base interactions energy: -58.233 where: short stacking energy: -51.613 Base-Backbone interact. energy: -1.079 local terms energy: -63.248934 where: bonds (distance) C4'-P energy: -14.896 bonds (distance) P-C4' energy: -13.253 flat angles C4'-P-C4' energy: -14.772 flat angles P-C4'-P energy: -9.050 tors. eta vs tors. theta energy: -11.278 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: 444 Temperature: 1.050000 Total energy: -116.039085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.039085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.039085 (E_RNA) where: Base-Base interactions energy: -55.745 where: short stacking energy: -39.092 Base-Backbone interact. energy: -0.936 local terms energy: -59.357732 where: bonds (distance) C4'-P energy: -13.466 bonds (distance) P-C4' energy: -14.474 flat angles C4'-P-C4' energy: -12.883 flat angles P-C4'-P energy: -6.817 tors. eta vs tors. theta energy: -11.718 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: 10 ===================================== Write number: 444 Temperature: 1.100000 Total energy: -101.092918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.092918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.092918 (E_RNA) where: Base-Base interactions energy: -46.295 where: short stacking energy: -42.108 Base-Backbone interact. energy: -0.194 local terms energy: -54.604074 where: bonds (distance) C4'-P energy: -11.818 bonds (distance) P-C4' energy: -16.191 flat angles C4'-P-C4' energy: -11.628 flat angles P-C4'-P energy: -9.650 tors. eta vs tors. theta energy: -5.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 444 Temperature: 1.150000 Total energy: -119.080862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.080862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.080862 (E_RNA) where: Base-Base interactions energy: -57.931 where: short stacking energy: -46.432 Base-Backbone interact. energy: 0.395 local terms energy: -61.544582 where: bonds (distance) C4'-P energy: -14.255 bonds (distance) P-C4' energy: -13.689 flat angles C4'-P-C4' energy: -12.569 flat angles P-C4'-P energy: -8.174 tors. eta vs tors. theta energy: -12.857 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: 444 Temperature: 1.200000 Total energy: -92.290038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.290038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.290038 (E_RNA) where: Base-Base interactions energy: -34.067 where: short stacking energy: -33.378 Base-Backbone interact. energy: -0.188 local terms energy: -58.034150 where: bonds (distance) C4'-P energy: -14.236 bonds (distance) P-C4' energy: -16.671 flat angles C4'-P-C4' energy: -11.252 flat angles P-C4'-P energy: -8.804 tors. eta vs tors. theta energy: -7.071 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: 6 ===================================== Write number: 444 Temperature: 1.250000 Total energy: -90.399640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.399640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.399640 (E_RNA) where: Base-Base interactions energy: -35.722 where: short stacking energy: -27.025 Base-Backbone interact. energy: -0.463 local terms energy: -54.214285 where: bonds (distance) C4'-P energy: -13.800 bonds (distance) P-C4' energy: -12.444 flat angles C4'-P-C4' energy: -14.615 flat angles P-C4'-P energy: -8.582 tors. eta vs tors. theta energy: -4.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 444 Temperature: 1.300000 Total energy: -84.821284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.821284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.821284 (E_RNA) where: Base-Base interactions energy: -37.757 where: short stacking energy: -30.340 Base-Backbone interact. energy: -0.540 local terms energy: -46.524578 where: bonds (distance) C4'-P energy: -14.106 bonds (distance) P-C4' energy: -9.625 flat angles C4'-P-C4' energy: -10.196 flat angles P-C4'-P energy: -9.655 tors. eta vs tors. theta energy: -2.942 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: 4 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -71.567154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.567154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.567154 (E_RNA) where: Base-Base interactions energy: -17.690 where: short stacking energy: -18.536 Base-Backbone interact. energy: -0.103 local terms energy: -53.773687 where: bonds (distance) C4'-P energy: -11.735 bonds (distance) P-C4' energy: -17.531 flat angles C4'-P-C4' energy: -11.925 flat angles P-C4'-P energy: -8.331 tors. eta vs tors. theta energy: -4.252 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: 1, replica: 2 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -203.256364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.256364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.256364 (E_RNA) where: Base-Base interactions energy: -118.352 where: short stacking energy: -71.757 Base-Backbone interact. energy: -0.018 local terms energy: -84.886248 where: bonds (distance) C4'-P energy: -17.514 bonds (distance) P-C4' energy: -17.734 flat angles C4'-P-C4' energy: -16.059 flat angles P-C4'-P energy: -10.572 tors. eta vs tors. theta energy: -23.007 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: 2, replica: 9 ===================================== Write number: 445 Temperature: 0.950000 Total energy: -160.476261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.476261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.476261 (E_RNA) where: Base-Base interactions energy: -87.102 where: short stacking energy: -56.668 Base-Backbone interact. energy: -0.035 local terms energy: -73.340178 where: bonds (distance) C4'-P energy: -15.832 bonds (distance) P-C4' energy: -16.723 flat angles C4'-P-C4' energy: -14.696 flat angles P-C4'-P energy: -10.600 tors. eta vs tors. theta energy: -15.490 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: 3 ===================================== Write number: 445 Temperature: 1.000000 Total energy: -119.243896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.243896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.243896 (E_RNA) where: Base-Base interactions energy: -53.606 where: short stacking energy: -48.039 Base-Backbone interact. energy: -0.244 local terms energy: -65.393543 where: bonds (distance) C4'-P energy: -14.768 bonds (distance) P-C4' energy: -13.358 flat angles C4'-P-C4' energy: -15.197 flat angles P-C4'-P energy: -11.341 tors. eta vs tors. theta energy: -10.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 445 Temperature: 1.050000 Total energy: -117.254134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.254134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.254134 (E_RNA) where: Base-Base interactions energy: -51.975 where: short stacking energy: -40.490 Base-Backbone interact. energy: -0.711 local terms energy: -64.567909 where: bonds (distance) C4'-P energy: -15.038 bonds (distance) P-C4' energy: -18.383 flat angles C4'-P-C4' energy: -13.293 flat angles P-C4'-P energy: -10.921 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: 5, replica: 10 ===================================== Write number: 445 Temperature: 1.100000 Total energy: -101.674197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.674197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.674197 (E_RNA) where: Base-Base interactions energy: -39.901 where: short stacking energy: -39.901 Base-Backbone interact. energy: -0.148 local terms energy: -61.624554 where: bonds (distance) C4'-P energy: -15.784 bonds (distance) P-C4' energy: -16.657 flat angles C4'-P-C4' energy: -16.790 flat angles P-C4'-P energy: -6.200 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: 6, replica: 8 ===================================== Write number: 445 Temperature: 1.150000 Total energy: -111.286977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.286977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.286977 (E_RNA) where: Base-Base interactions energy: -56.454 where: short stacking energy: -41.817 Base-Backbone interact. energy: -0.023 local terms energy: -54.810642 where: bonds (distance) C4'-P energy: -13.999 bonds (distance) P-C4' energy: -14.294 flat angles C4'-P-C4' energy: -10.071 flat angles P-C4'-P energy: -8.774 tors. eta vs tors. theta energy: -7.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 445 Temperature: 1.200000 Total energy: -104.730309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.730309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.730309 (E_RNA) where: Base-Base interactions energy: -41.644 where: short stacking energy: -34.941 Base-Backbone interact. energy: -0.254 local terms energy: -62.831781 where: bonds (distance) C4'-P energy: -17.506 bonds (distance) P-C4' energy: -13.534 flat angles C4'-P-C4' energy: -14.380 flat angles P-C4'-P energy: -8.349 tors. eta vs tors. theta energy: -9.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 445 Temperature: 1.250000 Total energy: -84.972171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.972171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.972171 (E_RNA) where: Base-Base interactions energy: -32.070 where: short stacking energy: -31.292 Base-Backbone interact. energy: -0.097 local terms energy: -52.804285 where: bonds (distance) C4'-P energy: -7.418 bonds (distance) P-C4' energy: -16.755 flat angles C4'-P-C4' energy: -11.842 flat angles P-C4'-P energy: -8.111 tors. eta vs tors. theta energy: -8.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 445 Temperature: 1.300000 Total energy: -77.686414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.686414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.686414 (E_RNA) where: Base-Base interactions energy: -16.836 where: short stacking energy: -17.646 Base-Backbone interact. energy: -0.010 local terms energy: -60.840335 where: bonds (distance) C4'-P energy: -12.924 bonds (distance) P-C4' energy: -14.851 flat angles C4'-P-C4' energy: -12.842 flat angles P-C4'-P energy: -12.285 tors. eta vs tors. theta energy: -7.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -76.469666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.469666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.469666 (E_RNA) where: Base-Base interactions energy: -25.151 where: short stacking energy: -21.669 Base-Backbone interact. energy: -0.735 local terms energy: -50.584177 where: bonds (distance) C4'-P energy: -14.876 bonds (distance) P-C4' energy: -13.713 flat angles C4'-P-C4' energy: -13.229 flat angles P-C4'-P energy: -8.951 tors. eta vs tors. theta energy: 0.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 446 Temperature: 0.900000 Total energy: -206.374128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.374128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.374128 (E_RNA) where: Base-Base interactions energy: -128.470 where: short stacking energy: -81.783 Base-Backbone interact. energy: -0.003 local terms energy: -77.900748 where: bonds (distance) C4'-P energy: -12.479 bonds (distance) P-C4' energy: -14.017 flat angles C4'-P-C4' energy: -16.025 flat angles P-C4'-P energy: -12.325 tors. eta vs tors. theta energy: -23.055 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: 9 ===================================== Write number: 446 Temperature: 0.950000 Total energy: -175.548121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.548121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.548121 (E_RNA) where: Base-Base interactions energy: -100.232 where: short stacking energy: -63.287 Base-Backbone interact. energy: 0.080 local terms energy: -75.396637 where: bonds (distance) C4'-P energy: -12.509 bonds (distance) P-C4' energy: -18.418 flat angles C4'-P-C4' energy: -17.772 flat angles P-C4'-P energy: -9.946 tors. eta vs tors. theta energy: -16.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 446 Temperature: 1.000000 Total energy: -123.048964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.048964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.048964 (E_RNA) where: Base-Base interactions energy: -53.512 where: short stacking energy: -53.512 Base-Backbone interact. energy: -0.025 local terms energy: -69.512297 where: bonds (distance) C4'-P energy: -14.422 bonds (distance) P-C4' energy: -15.427 flat angles C4'-P-C4' energy: -16.336 flat angles P-C4'-P energy: -8.097 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: 4, replica: 3 ===================================== Write number: 446 Temperature: 1.050000 Total energy: -111.920692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.920692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.920692 (E_RNA) where: Base-Base interactions energy: -55.247 where: short stacking energy: -46.553 Base-Backbone interact. energy: -0.185 local terms energy: -56.488080 where: bonds (distance) C4'-P energy: -17.443 bonds (distance) P-C4' energy: -13.108 flat angles C4'-P-C4' energy: -11.437 flat angles P-C4'-P energy: -9.388 tors. eta vs tors. theta energy: -5.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 446 Temperature: 1.100000 Total energy: -106.289434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.289434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.289434 (E_RNA) where: Base-Base interactions energy: -47.343 where: short stacking energy: -38.788 Base-Backbone interact. energy: -0.098 local terms energy: -58.848858 where: bonds (distance) C4'-P energy: -13.942 bonds (distance) P-C4' energy: -7.701 flat angles C4'-P-C4' energy: -16.187 flat angles P-C4'-P energy: -10.673 tors. eta vs tors. theta energy: -10.347 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: 8 ===================================== Write number: 446 Temperature: 1.150000 Total energy: -107.054690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.054690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.054690 (E_RNA) where: Base-Base interactions energy: -45.992 where: short stacking energy: -45.992 Base-Backbone interact. energy: -0.009 local terms energy: -61.052821 where: bonds (distance) C4'-P energy: -15.174 bonds (distance) P-C4' energy: -15.134 flat angles C4'-P-C4' energy: -13.082 flat angles P-C4'-P energy: -5.446 tors. eta vs tors. theta energy: -12.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 446 Temperature: 1.200000 Total energy: -87.247492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.247492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.247492 (E_RNA) where: Base-Base interactions energy: -35.106 where: short stacking energy: -16.775 Base-Backbone interact. energy: -0.108 local terms energy: -52.034233 where: bonds (distance) C4'-P energy: -16.036 bonds (distance) P-C4' energy: -16.696 flat angles C4'-P-C4' energy: -8.843 flat angles P-C4'-P energy: -9.708 tors. eta vs tors. theta energy: -0.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 446 Temperature: 1.250000 Total energy: -89.351053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.351053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.351053 (E_RNA) where: Base-Base interactions energy: -35.418 where: short stacking energy: -35.418 Base-Backbone interact. energy: -0.530 local terms energy: -53.403119 where: bonds (distance) C4'-P energy: -12.367 bonds (distance) P-C4' energy: -11.280 flat angles C4'-P-C4' energy: -14.681 flat angles P-C4'-P energy: -9.307 tors. eta vs tors. theta energy: -5.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 446 Temperature: 1.300000 Total energy: -82.486029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.486029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.486029 (E_RNA) where: Base-Base interactions energy: -44.806 where: short stacking energy: -26.172 Base-Backbone interact. energy: -0.266 local terms energy: -37.413859 where: bonds (distance) C4'-P energy: -5.553 bonds (distance) P-C4' energy: -11.726 flat angles C4'-P-C4' energy: -13.143 flat angles P-C4'-P energy: -6.356 tors. eta vs tors. theta energy: -0.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -80.048400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.048400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.048400 (E_RNA) where: Base-Base interactions energy: -28.620 where: short stacking energy: -28.620 Base-Backbone interact. energy: -0.109 local terms energy: -51.318972 where: bonds (distance) C4'-P energy: -16.669 bonds (distance) P-C4' energy: -11.810 flat angles C4'-P-C4' energy: -8.324 flat angles P-C4'-P energy: -6.937 tors. eta vs tors. theta energy: -7.579 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: 1, replica: 2 ===================================== Write number: 447 Temperature: 0.900000 Total energy: -200.077753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.077753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.077753 (E_RNA) where: Base-Base interactions energy: -120.129 where: short stacking energy: -74.199 Base-Backbone interact. energy: 0.429 local terms energy: -80.377867 where: bonds (distance) C4'-P energy: -18.019 bonds (distance) P-C4' energy: -14.225 flat angles C4'-P-C4' energy: -15.424 flat angles P-C4'-P energy: -12.209 tors. eta vs tors. theta energy: -20.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 447 Temperature: 0.950000 Total energy: -180.760840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.760840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.760840 (E_RNA) where: Base-Base interactions energy: -115.279 where: short stacking energy: -55.503 Base-Backbone interact. energy: -0.132 local terms energy: -65.350480 where: bonds (distance) C4'-P energy: -12.529 bonds (distance) P-C4' energy: -16.908 flat angles C4'-P-C4' energy: -15.281 flat angles P-C4'-P energy: -9.815 tors. eta vs tors. theta energy: -10.819 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: 447 Temperature: 1.000000 Total energy: -118.863542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.863542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.863542 (E_RNA) where: Base-Base interactions energy: -61.551 where: short stacking energy: -61.551 Base-Backbone interact. energy: -0.092 local terms energy: -57.219763 where: bonds (distance) C4'-P energy: -9.636 bonds (distance) P-C4' energy: -14.814 flat angles C4'-P-C4' energy: -11.866 flat angles P-C4'-P energy: -10.389 tors. eta vs tors. theta energy: -10.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 447 Temperature: 1.050000 Total energy: -108.371773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.371773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.371773 (E_RNA) where: Base-Base interactions energy: -54.241 where: short stacking energy: -36.973 Base-Backbone interact. energy: -0.118 local terms energy: -54.012998 where: bonds (distance) C4'-P energy: -9.503 bonds (distance) P-C4' energy: -17.789 flat angles C4'-P-C4' energy: -13.986 flat angles P-C4'-P energy: -5.456 tors. eta vs tors. theta energy: -7.279 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: 3 ===================================== Write number: 447 Temperature: 1.100000 Total energy: -119.257035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.257035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.257035 (E_RNA) where: Base-Base interactions energy: -69.926 where: short stacking energy: -38.138 Base-Backbone interact. energy: -1.152 local terms energy: -48.178436 where: bonds (distance) C4'-P energy: -16.396 bonds (distance) P-C4' energy: -11.018 flat angles C4'-P-C4' energy: -8.231 flat angles P-C4'-P energy: -8.380 tors. eta vs tors. theta energy: -4.153 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: 8 ===================================== Write number: 447 Temperature: 1.150000 Total energy: -130.484812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.484812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.484812 (E_RNA) where: Base-Base interactions energy: -83.764 where: short stacking energy: -37.488 Base-Backbone interact. energy: -0.319 local terms energy: -46.401177 where: bonds (distance) C4'-P energy: -8.750 bonds (distance) P-C4' energy: -13.916 flat angles C4'-P-C4' energy: -11.496 flat angles P-C4'-P energy: -5.724 tors. eta vs tors. theta energy: -6.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 447 Temperature: 1.200000 Total energy: -106.928846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.928846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.928846 (E_RNA) where: Base-Base interactions energy: -50.857 where: short stacking energy: -50.857 Base-Backbone interact. energy: -0.023 local terms energy: -56.048180 where: bonds (distance) C4'-P energy: -5.383 bonds (distance) P-C4' energy: -16.241 flat angles C4'-P-C4' energy: -12.166 flat angles P-C4'-P energy: -8.153 tors. eta vs tors. theta energy: -14.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 447 Temperature: 1.250000 Total energy: -86.543297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.543297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.543297 (E_RNA) where: Base-Base interactions energy: -34.525 where: short stacking energy: -29.713 Base-Backbone interact. energy: -0.138 local terms energy: -51.880535 where: bonds (distance) C4'-P energy: -13.332 bonds (distance) P-C4' energy: -12.486 flat angles C4'-P-C4' energy: -8.909 flat angles P-C4'-P energy: -9.144 tors. eta vs tors. theta energy: -8.009 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: 9, replica: 1 ===================================== Write number: 447 Temperature: 1.300000 Total energy: -87.146831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.146831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.146831 (E_RNA) where: Base-Base interactions energy: -42.561 where: short stacking energy: -29.623 Base-Backbone interact. energy: -0.307 local terms energy: -44.278344 where: bonds (distance) C4'-P energy: -12.720 bonds (distance) P-C4' energy: -9.750 flat angles C4'-P-C4' energy: -9.261 flat angles P-C4'-P energy: -8.594 tors. eta vs tors. theta energy: -3.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -80.836626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.836626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.836626 (E_RNA) where: Base-Base interactions energy: -22.435 where: short stacking energy: -22.435 Base-Backbone interact. energy: -0.012 local terms energy: -58.389034 where: bonds (distance) C4'-P energy: -15.428 bonds (distance) P-C4' energy: -14.149 flat angles C4'-P-C4' energy: -13.380 flat angles P-C4'-P energy: -8.681 tors. eta vs tors. theta energy: -6.752 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: 448 Temperature: 0.900000 Total energy: -204.298504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.298504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.298504 (E_RNA) where: Base-Base interactions energy: -129.309 where: short stacking energy: -71.848 Base-Backbone interact. energy: -0.007 local terms energy: -74.981907 where: bonds (distance) C4'-P energy: -16.885 bonds (distance) P-C4' energy: -15.560 flat angles C4'-P-C4' energy: -15.417 flat angles P-C4'-P energy: -10.195 tors. eta vs tors. theta energy: -16.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 448 Temperature: 0.950000 Total energy: -178.838065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.838065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.838065 (E_RNA) where: Base-Base interactions energy: -113.317 where: short stacking energy: -48.728 Base-Backbone interact. energy: -0.086 local terms energy: -65.435209 where: bonds (distance) C4'-P energy: -12.124 bonds (distance) P-C4' energy: -13.719 flat angles C4'-P-C4' energy: -15.420 flat angles P-C4'-P energy: -10.042 tors. eta vs tors. theta energy: -14.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 448 Temperature: 1.000000 Total energy: -117.677529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.677529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.677529 (E_RNA) where: Base-Base interactions energy: -50.710 where: short stacking energy: -47.597 Base-Backbone interact. energy: -0.093 local terms energy: -66.874078 where: bonds (distance) C4'-P energy: -16.263 bonds (distance) P-C4' energy: -16.452 flat angles C4'-P-C4' energy: -15.826 flat angles P-C4'-P energy: -8.030 tors. eta vs tors. theta energy: -10.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 448 Temperature: 1.050000 Total energy: -113.896465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.896465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.896465 (E_RNA) where: Base-Base interactions energy: -49.895 where: short stacking energy: -37.299 Base-Backbone interact. energy: -0.002 local terms energy: -63.999550 where: bonds (distance) C4'-P energy: -12.850 bonds (distance) P-C4' energy: -17.622 flat angles C4'-P-C4' energy: -14.527 flat angles P-C4'-P energy: -10.825 tors. eta vs tors. theta energy: -8.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 448 Temperature: 1.100000 Total energy: -120.207079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.207079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.207079 (E_RNA) where: Base-Base interactions energy: -67.283 where: short stacking energy: -20.446 Base-Backbone interact. energy: -0.459 local terms energy: -52.464170 where: bonds (distance) C4'-P energy: -17.051 bonds (distance) P-C4' energy: -12.632 flat angles C4'-P-C4' energy: -13.724 flat angles P-C4'-P energy: -7.791 tors. eta vs tors. theta energy: -1.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 448 Temperature: 1.150000 Total energy: -110.633857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.633857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.633857 (E_RNA) where: Base-Base interactions energy: -51.108 where: short stacking energy: -43.314 Base-Backbone interact. energy: -0.050 local terms energy: -59.475633 where: bonds (distance) C4'-P energy: -13.494 bonds (distance) P-C4' energy: -10.440 flat angles C4'-P-C4' energy: -15.417 flat angles P-C4'-P energy: -10.158 tors. eta vs tors. theta energy: -9.966 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: 7 ===================================== Write number: 448 Temperature: 1.200000 Total energy: -94.631740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.631740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.631740 (E_RNA) where: Base-Base interactions energy: -31.410 where: short stacking energy: -31.736 Base-Backbone interact. energy: -1.653 local terms energy: -61.568554 where: bonds (distance) C4'-P energy: -11.420 bonds (distance) P-C4' energy: -17.964 flat angles C4'-P-C4' energy: -14.469 flat angles P-C4'-P energy: -14.030 tors. eta vs tors. theta energy: -3.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 448 Temperature: 1.250000 Total energy: -99.759848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.759848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.759848 (E_RNA) where: Base-Base interactions energy: -46.226 where: short stacking energy: -33.632 Base-Backbone interact. energy: -0.168 local terms energy: -53.365822 where: bonds (distance) C4'-P energy: -14.844 bonds (distance) P-C4' energy: -10.398 flat angles C4'-P-C4' energy: -13.150 flat angles P-C4'-P energy: -11.248 tors. eta vs tors. theta energy: -3.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 448 Temperature: 1.300000 Total energy: -75.905250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.905250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.905250 (E_RNA) where: Base-Base interactions energy: -25.009 where: short stacking energy: -16.905 Base-Backbone interact. energy: -1.511 local terms energy: -49.384543 where: bonds (distance) C4'-P energy: -13.155 bonds (distance) P-C4' energy: -15.037 flat angles C4'-P-C4' energy: -13.249 flat angles P-C4'-P energy: -9.318 tors. eta vs tors. theta energy: 1.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -79.282754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.282754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.282754 (E_RNA) where: Base-Base interactions energy: -28.123 where: short stacking energy: -25.052 Base-Backbone interact. energy: -0.399 local terms energy: -50.760766 where: bonds (distance) C4'-P energy: -14.132 bonds (distance) P-C4' energy: -18.172 flat angles C4'-P-C4' energy: -10.123 flat angles P-C4'-P energy: -6.761 tors. eta vs tors. theta energy: -1.573 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: 2 ===================================== Write number: 449 Temperature: 0.900000 Total energy: -198.672490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.672490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.672490 (E_RNA) where: Base-Base interactions energy: -128.489 where: short stacking energy: -71.354 Base-Backbone interact. energy: 0.408 local terms energy: -70.591174 where: bonds (distance) C4'-P energy: -15.494 bonds (distance) P-C4' energy: -14.456 flat angles C4'-P-C4' energy: -14.773 flat angles P-C4'-P energy: -7.912 tors. eta vs tors. theta energy: -17.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 449 Temperature: 0.950000 Total energy: -171.143770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.143770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.143770 (E_RNA) where: Base-Base interactions energy: -95.561 where: short stacking energy: -53.101 Base-Backbone interact. energy: -0.113 local terms energy: -75.470278 where: bonds (distance) C4'-P energy: -17.066 bonds (distance) P-C4' energy: -17.809 flat angles C4'-P-C4' energy: -17.526 flat angles P-C4'-P energy: -6.827 tors. eta vs tors. theta energy: -16.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 449 Temperature: 1.000000 Total energy: -113.201442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.201442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.201442 (E_RNA) where: Base-Base interactions energy: -57.976 where: short stacking energy: -44.694 Base-Backbone interact. energy: -0.134 local terms energy: -55.090976 where: bonds (distance) C4'-P energy: -16.429 bonds (distance) P-C4' energy: -16.417 flat angles C4'-P-C4' energy: -6.846 flat angles P-C4'-P energy: -11.995 tors. eta vs tors. theta energy: -3.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 449 Temperature: 1.050000 Total energy: -130.317972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.317972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.317972 (E_RNA) where: Base-Base interactions energy: -60.814 where: short stacking energy: -52.590 Base-Backbone interact. energy: -0.001 local terms energy: -69.503763 where: bonds (distance) C4'-P energy: -14.814 bonds (distance) P-C4' energy: -15.038 flat angles C4'-P-C4' energy: -14.679 flat angles P-C4'-P energy: -8.238 tors. eta vs tors. theta energy: -16.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 449 Temperature: 1.100000 Total energy: -98.973050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.973050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.973050 (E_RNA) where: Base-Base interactions energy: -55.174 where: short stacking energy: -31.283 Base-Backbone interact. energy: -0.274 local terms energy: -43.524625 where: bonds (distance) C4'-P energy: -9.780 bonds (distance) P-C4' energy: -18.891 flat angles C4'-P-C4' energy: -10.681 flat angles P-C4'-P energy: 0.811 tors. eta vs tors. theta energy: -4.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 449 Temperature: 1.150000 Total energy: -99.486548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.486548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.486548 (E_RNA) where: Base-Base interactions energy: -44.852 where: short stacking energy: -27.710 Base-Backbone interact. energy: -0.370 local terms energy: -54.264995 where: bonds (distance) C4'-P energy: -13.979 bonds (distance) P-C4' energy: -16.164 flat angles C4'-P-C4' energy: -11.189 flat angles P-C4'-P energy: -7.347 tors. eta vs tors. theta energy: -5.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 449 Temperature: 1.200000 Total energy: -91.267145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.267145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.267145 (E_RNA) where: Base-Base interactions energy: -31.282 where: short stacking energy: -31.282 Base-Backbone interact. energy: -1.224 local terms energy: -58.760807 where: bonds (distance) C4'-P energy: -12.804 bonds (distance) P-C4' energy: -11.487 flat angles C4'-P-C4' energy: -14.326 flat angles P-C4'-P energy: -11.535 tors. eta vs tors. theta energy: -8.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 449 Temperature: 1.250000 Total energy: -98.206396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.206396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.206396 (E_RNA) where: Base-Base interactions energy: -49.560 where: short stacking energy: -46.359 Base-Backbone interact. energy: -0.063 local terms energy: -48.582829 where: bonds (distance) C4'-P energy: -10.563 bonds (distance) P-C4' energy: -8.187 flat angles C4'-P-C4' energy: -13.170 flat angles P-C4'-P energy: -7.342 tors. eta vs tors. theta energy: -9.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 449 Temperature: 1.300000 Total energy: -79.920450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.920450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.920450 (E_RNA) where: Base-Base interactions energy: -31.264 where: short stacking energy: -28.477 Base-Backbone interact. energy: 0.024 local terms energy: -48.679839 where: bonds (distance) C4'-P energy: -15.631 bonds (distance) P-C4' energy: -13.033 flat angles C4'-P-C4' energy: -9.663 flat angles P-C4'-P energy: -5.165 tors. eta vs tors. theta energy: -5.187 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: 4 ===================================== Write number: 449 Temperature: 1.350000 Total energy: -77.265254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.265254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.265254 (E_RNA) where: Base-Base interactions energy: -23.447 where: short stacking energy: -23.447 Base-Backbone interact. energy: -0.159 local terms energy: -53.659155 where: bonds (distance) C4'-P energy: -13.241 bonds (distance) P-C4' energy: -10.438 flat angles C4'-P-C4' energy: -11.783 flat angles P-C4'-P energy: -11.745 tors. eta vs tors. theta energy: -6.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -198.311466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.311466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.311466 (E_RNA) where: Base-Base interactions energy: -118.669 where: short stacking energy: -67.158 Base-Backbone interact. energy: -0.000 local terms energy: -79.642607 where: bonds (distance) C4'-P energy: -14.663 bonds (distance) P-C4' energy: -16.424 flat angles C4'-P-C4' energy: -15.644 flat angles P-C4'-P energy: -11.607 tors. eta vs tors. theta energy: -21.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 450 Temperature: 0.950000 Total energy: -168.920108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.920108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.920108 (E_RNA) where: Base-Base interactions energy: -103.507 where: short stacking energy: -53.865 Base-Backbone interact. energy: -0.003 local terms energy: -65.409706 where: bonds (distance) C4'-P energy: -16.244 bonds (distance) P-C4' energy: -15.110 flat angles C4'-P-C4' energy: -14.863 flat angles P-C4'-P energy: -4.589 tors. eta vs tors. theta energy: -14.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 450 Temperature: 1.000000 Total energy: -135.554437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.554437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.554437 (E_RNA) where: Base-Base interactions energy: -72.045 where: short stacking energy: -59.207 Base-Backbone interact. energy: -0.057 local terms energy: -63.451897 where: bonds (distance) C4'-P energy: -11.014 bonds (distance) P-C4' energy: -13.803 flat angles C4'-P-C4' energy: -15.714 flat angles P-C4'-P energy: -11.938 tors. eta vs tors. theta energy: -10.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 450 Temperature: 1.050000 Total energy: -121.393364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.393364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.393364 (E_RNA) where: Base-Base interactions energy: -58.836 where: short stacking energy: -48.272 Base-Backbone interact. energy: 1.251 local terms energy: -63.808447 where: bonds (distance) C4'-P energy: -17.389 bonds (distance) P-C4' energy: -17.206 flat angles C4'-P-C4' energy: -12.485 flat angles P-C4'-P energy: -9.768 tors. eta vs tors. theta energy: -6.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 450 Temperature: 1.100000 Total energy: -105.992293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.992293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.992293 (E_RNA) where: Base-Base interactions energy: -49.372 where: short stacking energy: -41.136 Base-Backbone interact. energy: -0.170 local terms energy: -56.450099 where: bonds (distance) C4'-P energy: -16.678 bonds (distance) P-C4' energy: -10.345 flat angles C4'-P-C4' energy: -13.674 flat angles P-C4'-P energy: -11.313 tors. eta vs tors. theta energy: -4.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 450 Temperature: 1.150000 Total energy: -91.057852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.057852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.057852 (E_RNA) where: Base-Base interactions energy: -35.506 where: short stacking energy: -30.662 Base-Backbone interact. energy: -0.029 local terms energy: -55.522633 where: bonds (distance) C4'-P energy: -16.404 bonds (distance) P-C4' energy: -13.635 flat angles C4'-P-C4' energy: -10.675 flat angles P-C4'-P energy: -9.198 tors. eta vs tors. theta energy: -5.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 450 Temperature: 1.200000 Total energy: -87.768384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.768384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.768384 (E_RNA) where: Base-Base interactions energy: -35.251 where: short stacking energy: -34.920 Base-Backbone interact. energy: -0.190 local terms energy: -52.327883 where: bonds (distance) C4'-P energy: -12.384 bonds (distance) P-C4' energy: -13.430 flat angles C4'-P-C4' energy: -16.489 flat angles P-C4'-P energy: -7.338 tors. eta vs tors. theta energy: -2.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 450 Temperature: 1.250000 Total energy: -97.128361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.128361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.128361 (E_RNA) where: Base-Base interactions energy: -36.384 where: short stacking energy: -36.384 Base-Backbone interact. energy: -0.112 local terms energy: -60.632594 where: bonds (distance) C4'-P energy: -11.702 bonds (distance) P-C4' energy: -16.258 flat angles C4'-P-C4' energy: -16.072 flat angles P-C4'-P energy: -9.583 tors. eta vs tors. theta energy: -7.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 450 Temperature: 1.300000 Total energy: -85.754227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.754227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.754227 (E_RNA) where: Base-Base interactions energy: -37.103 where: short stacking energy: -28.621 Base-Backbone interact. energy: 1.199 local terms energy: -49.850742 where: bonds (distance) C4'-P energy: -8.957 bonds (distance) P-C4' energy: -14.123 flat angles C4'-P-C4' energy: -13.888 flat angles P-C4'-P energy: -9.591 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: 10, replica: 6 ===================================== Write number: 450 Temperature: 1.350000 Total energy: -90.447409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.447409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.447409 (E_RNA) where: Base-Base interactions energy: -48.900 where: short stacking energy: -32.330 Base-Backbone interact. energy: -0.115 local terms energy: -41.433202 where: bonds (distance) C4'-P energy: -8.753 bonds (distance) P-C4' energy: -11.636 flat angles C4'-P-C4' energy: -14.247 flat angles P-C4'-P energy: -7.846 tors. eta vs tors. theta energy: 1.049 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: 451 Temperature: 0.900000 Total energy: -196.673901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.673901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.673901 (E_RNA) where: Base-Base interactions energy: -118.636 where: short stacking energy: -75.174 Base-Backbone interact. energy: -0.036 local terms energy: -78.002091 where: bonds (distance) C4'-P energy: -15.952 bonds (distance) P-C4' energy: -15.331 flat angles C4'-P-C4' energy: -16.049 flat angles P-C4'-P energy: -7.922 tors. eta vs tors. theta energy: -22.749 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: 9 ===================================== Write number: 451 Temperature: 0.950000 Total energy: -185.778152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.778152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.778152 (E_RNA) where: Base-Base interactions energy: -113.444 where: short stacking energy: -63.474 Base-Backbone interact. energy: -0.101 local terms energy: -72.233018 where: bonds (distance) C4'-P energy: -12.253 bonds (distance) P-C4' energy: -16.771 flat angles C4'-P-C4' energy: -15.227 flat angles P-C4'-P energy: -9.955 tors. eta vs tors. theta energy: -18.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 451 Temperature: 1.000000 Total energy: -130.025985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.025985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.025985 (E_RNA) where: Base-Base interactions energy: -64.868 where: short stacking energy: -40.011 Base-Backbone interact. energy: -1.220 local terms energy: -63.937408 where: bonds (distance) C4'-P energy: -15.221 bonds (distance) P-C4' energy: -16.375 flat angles C4'-P-C4' energy: -11.226 flat angles P-C4'-P energy: -12.134 tors. eta vs tors. theta energy: -8.981 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: 7 ===================================== Write number: 451 Temperature: 1.050000 Total energy: -129.958908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.958908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.958908 (E_RNA) where: Base-Base interactions energy: -71.517 where: short stacking energy: -42.760 Base-Backbone interact. energy: -0.109 local terms energy: -58.333699 where: bonds (distance) C4'-P energy: -15.167 bonds (distance) P-C4' energy: -13.673 flat angles C4'-P-C4' energy: -15.463 flat angles P-C4'-P energy: -8.562 tors. eta vs tors. theta energy: -5.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 451 Temperature: 1.100000 Total energy: -104.478336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.478336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.478336 (E_RNA) where: Base-Base interactions energy: -40.588 where: short stacking energy: -40.588 Base-Backbone interact. energy: -0.061 local terms energy: -63.829616 where: bonds (distance) C4'-P energy: -15.594 bonds (distance) P-C4' energy: -14.661 flat angles C4'-P-C4' energy: -16.481 flat angles P-C4'-P energy: -10.274 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: 6, replica: 1 ===================================== Write number: 451 Temperature: 1.150000 Total energy: -92.601602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.601602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.601602 (E_RNA) where: Base-Base interactions energy: -39.803 where: short stacking energy: -21.455 Base-Backbone interact. energy: -0.301 local terms energy: -52.497867 where: bonds (distance) C4'-P energy: -10.932 bonds (distance) P-C4' energy: -16.943 flat angles C4'-P-C4' energy: -13.749 flat angles P-C4'-P energy: -11.227 tors. eta vs tors. theta energy: 0.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 451 Temperature: 1.200000 Total energy: -88.863733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.863733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.863733 (E_RNA) where: Base-Base interactions energy: -30.358 where: short stacking energy: -27.998 Base-Backbone interact. energy: -0.099 local terms energy: -58.407173 where: bonds (distance) C4'-P energy: -11.727 bonds (distance) P-C4' energy: -15.928 flat angles C4'-P-C4' energy: -15.920 flat angles P-C4'-P energy: -8.800 tors. eta vs tors. theta energy: -6.033 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: 4 ===================================== Write number: 451 Temperature: 1.250000 Total energy: -91.018563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.018563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.018563 (E_RNA) where: Base-Base interactions energy: -36.125 where: short stacking energy: -36.125 Base-Backbone interact. energy: -0.042 local terms energy: -54.851957 where: bonds (distance) C4'-P energy: -10.669 bonds (distance) P-C4' energy: -15.687 flat angles C4'-P-C4' energy: -12.572 flat angles P-C4'-P energy: -8.400 tors. eta vs tors. theta energy: -7.524 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: 3 ===================================== Write number: 451 Temperature: 1.300000 Total energy: -84.359981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.359981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.359981 (E_RNA) where: Base-Base interactions energy: -36.470 where: short stacking energy: -23.435 Base-Backbone interact. energy: 0.735 local terms energy: -48.625150 where: bonds (distance) C4'-P energy: -15.364 bonds (distance) P-C4' energy: -11.106 flat angles C4'-P-C4' energy: -13.136 flat angles P-C4'-P energy: -4.606 tors. eta vs tors. theta energy: -4.412 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: 10, replica: 6 ===================================== Write number: 451 Temperature: 1.350000 Total energy: -77.397632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.397632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.397632 (E_RNA) where: Base-Base interactions energy: -22.502 where: short stacking energy: -20.891 Base-Backbone interact. energy: 0.728 local terms energy: -55.623526 where: bonds (distance) C4'-P energy: -13.642 bonds (distance) P-C4' energy: -13.645 flat angles C4'-P-C4' energy: -15.663 flat angles P-C4'-P energy: -11.889 tors. eta vs tors. theta energy: -0.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 452 Temperature: 0.900000 Total energy: -200.258271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.258271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.258271 (E_RNA) where: Base-Base interactions energy: -120.906 where: short stacking energy: -73.188 Base-Backbone interact. energy: -0.014 local terms energy: -79.338389 where: bonds (distance) C4'-P energy: -13.907 bonds (distance) P-C4' energy: -15.730 flat angles C4'-P-C4' energy: -17.011 flat angles P-C4'-P energy: -12.085 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: 2, replica: 9 ===================================== Write number: 452 Temperature: 0.950000 Total energy: -174.406978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.406978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.406978 (E_RNA) where: Base-Base interactions energy: -114.267 where: short stacking energy: -48.802 Base-Backbone interact. energy: -0.424 local terms energy: -59.715618 where: bonds (distance) C4'-P energy: -15.916 bonds (distance) P-C4' energy: -15.757 flat angles C4'-P-C4' energy: -12.119 flat angles P-C4'-P energy: -4.911 tors. eta vs tors. theta energy: -11.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 452 Temperature: 1.000000 Total energy: -142.451255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.451255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.451255 (E_RNA) where: Base-Base interactions energy: -78.731 where: short stacking energy: -47.119 Base-Backbone interact. energy: -0.100 local terms energy: -63.620682 where: bonds (distance) C4'-P energy: -15.613 bonds (distance) P-C4' energy: -16.660 flat angles C4'-P-C4' energy: -15.104 flat angles P-C4'-P energy: -8.042 tors. eta vs tors. theta energy: -8.201 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: 4, replica: 5 ===================================== Write number: 452 Temperature: 1.050000 Total energy: -119.617758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.617758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.617758 (E_RNA) where: Base-Base interactions energy: -48.880 where: short stacking energy: -48.323 Base-Backbone interact. energy: -0.105 local terms energy: -70.632318 where: bonds (distance) C4'-P energy: -14.691 bonds (distance) P-C4' energy: -17.142 flat angles C4'-P-C4' energy: -14.845 flat angles P-C4'-P energy: -10.848 tors. eta vs tors. theta energy: -13.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 452 Temperature: 1.100000 Total energy: -109.544207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.544207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.544207 (E_RNA) where: Base-Base interactions energy: -44.252 where: short stacking energy: -43.446 Base-Backbone interact. energy: -0.053 local terms energy: -65.239636 where: bonds (distance) C4'-P energy: -16.040 bonds (distance) P-C4' energy: -13.061 flat angles C4'-P-C4' energy: -13.472 flat angles P-C4'-P energy: -10.582 tors. eta vs tors. theta energy: -12.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 452 Temperature: 1.150000 Total energy: -100.481794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.481794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.481794 (E_RNA) where: Base-Base interactions energy: -42.078 where: short stacking energy: -42.078 Base-Backbone interact. energy: -0.169 local terms energy: -58.235215 where: bonds (distance) C4'-P energy: -11.813 bonds (distance) P-C4' energy: -16.826 flat angles C4'-P-C4' energy: -13.326 flat angles P-C4'-P energy: -10.490 tors. eta vs tors. theta energy: -5.779 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: 4 ===================================== Write number: 452 Temperature: 1.200000 Total energy: -96.942126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.942126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.942126 (E_RNA) where: Base-Base interactions energy: -41.960 where: short stacking energy: -36.791 Base-Backbone interact. energy: -0.043 local terms energy: -54.939294 where: bonds (distance) C4'-P energy: -9.611 bonds (distance) P-C4' energy: -15.702 flat angles C4'-P-C4' energy: -14.923 flat angles P-C4'-P energy: -8.780 tors. eta vs tors. theta energy: -5.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 452 Temperature: 1.250000 Total energy: -79.216844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.216844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.216844 (E_RNA) where: Base-Base interactions energy: -25.643 where: short stacking energy: -25.574 Base-Backbone interact. energy: -0.051 local terms energy: -53.522921 where: bonds (distance) C4'-P energy: -14.119 bonds (distance) P-C4' energy: -16.426 flat angles C4'-P-C4' energy: -11.535 flat angles P-C4'-P energy: -5.720 tors. eta vs tors. theta energy: -5.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 452 Temperature: 1.300000 Total energy: -87.864616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.864616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.864616 (E_RNA) where: Base-Base interactions energy: -37.463 where: short stacking energy: -36.820 Base-Backbone interact. energy: -0.122 local terms energy: -50.279381 where: bonds (distance) C4'-P energy: -10.712 bonds (distance) P-C4' energy: -17.274 flat angles C4'-P-C4' energy: -14.612 flat angles P-C4'-P energy: -7.306 tors. eta vs tors. theta energy: -0.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 452 Temperature: 1.350000 Total energy: -88.193063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.193063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.193063 (E_RNA) where: Base-Base interactions energy: -37.777 where: short stacking energy: -21.047 Base-Backbone interact. energy: 1.589 local terms energy: -52.004382 where: bonds (distance) C4'-P energy: -12.219 bonds (distance) P-C4' energy: -13.561 flat angles C4'-P-C4' energy: -12.091 flat angles P-C4'-P energy: -10.806 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: 2 ===================================== Write number: 453 Temperature: 0.900000 Total energy: -204.959067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.959067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.959067 (E_RNA) where: Base-Base interactions energy: -122.404 where: short stacking energy: -74.020 Base-Backbone interact. energy: -0.000 local terms energy: -82.554847 where: bonds (distance) C4'-P energy: -13.892 bonds (distance) P-C4' energy: -18.032 flat angles C4'-P-C4' energy: -16.795 flat angles P-C4'-P energy: -12.908 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: 2, replica: 9 ===================================== Write number: 453 Temperature: 0.950000 Total energy: -179.122108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.122108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.122108 (E_RNA) where: Base-Base interactions energy: -113.660 where: short stacking energy: -44.823 Base-Backbone interact. energy: -0.345 local terms energy: -65.116828 where: bonds (distance) C4'-P energy: -12.279 bonds (distance) P-C4' energy: -16.106 flat angles C4'-P-C4' energy: -14.629 flat angles P-C4'-P energy: -10.485 tors. eta vs tors. theta energy: -11.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 453 Temperature: 1.000000 Total energy: -144.927280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.927280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.927280 (E_RNA) where: Base-Base interactions energy: -73.456 where: short stacking energy: -63.845 Base-Backbone interact. energy: -0.000 local terms energy: -71.470811 where: bonds (distance) C4'-P energy: -17.700 bonds (distance) P-C4' energy: -15.360 flat angles C4'-P-C4' energy: -14.687 flat angles P-C4'-P energy: -5.626 tors. eta vs tors. theta energy: -18.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 453 Temperature: 1.050000 Total energy: -118.894739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.894739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.894739 (E_RNA) where: Base-Base interactions energy: -44.746 where: short stacking energy: -43.999 Base-Backbone interact. energy: -0.047 local terms energy: -74.101204 where: bonds (distance) C4'-P energy: -14.754 bonds (distance) P-C4' energy: -15.772 flat angles C4'-P-C4' energy: -14.736 flat angles P-C4'-P energy: -10.450 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: 5, replica: 10 ===================================== Write number: 453 Temperature: 1.100000 Total energy: -99.257226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.257226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.257226 (E_RNA) where: Base-Base interactions energy: -44.628 where: short stacking energy: -37.407 Base-Backbone interact. energy: -0.535 local terms energy: -54.094189 where: bonds (distance) C4'-P energy: -12.720 bonds (distance) P-C4' energy: -14.925 flat angles C4'-P-C4' energy: -12.533 flat angles P-C4'-P energy: -6.012 tors. eta vs tors. theta energy: -7.904 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: 4 ===================================== Write number: 453 Temperature: 1.150000 Total energy: -112.910196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.910196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.910196 (E_RNA) where: Base-Base interactions energy: -48.601 where: short stacking energy: -48.329 Base-Backbone interact. energy: -0.111 local terms energy: -64.198363 where: bonds (distance) C4'-P energy: -14.310 bonds (distance) P-C4' energy: -11.269 flat angles C4'-P-C4' energy: -16.190 flat angles P-C4'-P energy: -7.943 tors. eta vs tors. theta energy: -14.487 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: 1 ===================================== Write number: 453 Temperature: 1.200000 Total energy: -93.085942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.085942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.085942 (E_RNA) where: Base-Base interactions energy: -36.264 where: short stacking energy: -27.241 Base-Backbone interact. energy: -0.292 local terms energy: -56.530127 where: bonds (distance) C4'-P energy: -14.122 bonds (distance) P-C4' energy: -13.316 flat angles C4'-P-C4' energy: -16.968 flat angles P-C4'-P energy: -9.549 tors. eta vs tors. theta energy: -2.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 453 Temperature: 1.250000 Total energy: -94.167960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.167960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.167960 (E_RNA) where: Base-Base interactions energy: -34.760 where: short stacking energy: -27.898 Base-Backbone interact. energy: -0.298 local terms energy: -59.109658 where: bonds (distance) C4'-P energy: -15.200 bonds (distance) P-C4' energy: -13.404 flat angles C4'-P-C4' energy: -14.390 flat angles P-C4'-P energy: -11.173 tors. eta vs tors. theta energy: -4.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 453 Temperature: 1.300000 Total energy: -81.484675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.484675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.484675 (E_RNA) where: Base-Base interactions energy: -35.992 where: short stacking energy: -35.992 Base-Backbone interact. energy: -0.029 local terms energy: -45.464348 where: bonds (distance) C4'-P energy: -6.668 bonds (distance) P-C4' energy: -12.347 flat angles C4'-P-C4' energy: -13.983 flat angles P-C4'-P energy: -7.834 tors. eta vs tors. theta energy: -4.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 453 Temperature: 1.350000 Total energy: -77.044897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.044897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.044897 (E_RNA) where: Base-Base interactions energy: -35.947 where: short stacking energy: -21.689 Base-Backbone interact. energy: -0.147 local terms energy: -40.951546 where: bonds (distance) C4'-P energy: -11.424 bonds (distance) P-C4' energy: -14.142 flat angles C4'-P-C4' energy: -7.811 flat angles P-C4'-P energy: -7.230 tors. eta vs tors. theta energy: -0.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 454 Temperature: 0.900000 Total energy: -200.520284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.520284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.520284 (E_RNA) where: Base-Base interactions energy: -119.491 where: short stacking energy: -73.444 Base-Backbone interact. energy: -0.000 local terms energy: -81.028882 where: bonds (distance) C4'-P energy: -14.678 bonds (distance) P-C4' energy: -17.734 flat angles C4'-P-C4' energy: -14.412 flat angles P-C4'-P energy: -13.765 tors. eta vs tors. theta energy: -20.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 454 Temperature: 0.950000 Total energy: -183.061208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.061208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.061208 (E_RNA) where: Base-Base interactions energy: -111.094 where: short stacking energy: -52.453 Base-Backbone interact. energy: -0.657 local terms energy: -71.309866 where: bonds (distance) C4'-P energy: -14.239 bonds (distance) P-C4' energy: -17.671 flat angles C4'-P-C4' energy: -15.378 flat angles P-C4'-P energy: -9.540 tors. eta vs tors. theta energy: -14.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 454 Temperature: 1.000000 Total energy: -126.874655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.874655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.874655 (E_RNA) where: Base-Base interactions energy: -66.244 where: short stacking energy: -35.576 Base-Backbone interact. energy: -0.596 local terms energy: -60.034438 where: bonds (distance) C4'-P energy: -16.227 bonds (distance) P-C4' energy: -13.582 flat angles C4'-P-C4' energy: -16.265 flat angles P-C4'-P energy: -11.142 tors. eta vs tors. theta energy: -2.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 454 Temperature: 1.050000 Total energy: -108.586392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.586392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.586392 (E_RNA) where: Base-Base interactions energy: -49.762 where: short stacking energy: -43.549 Base-Backbone interact. energy: -0.158 local terms energy: -58.666608 where: bonds (distance) C4'-P energy: -13.209 bonds (distance) P-C4' energy: -14.603 flat angles C4'-P-C4' energy: -13.144 flat angles P-C4'-P energy: -12.594 tors. eta vs tors. theta energy: -5.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 454 Temperature: 1.100000 Total energy: -99.982560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.982560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.982560 (E_RNA) where: Base-Base interactions energy: -53.761 where: short stacking energy: -26.065 Base-Backbone interact. energy: -0.193 local terms energy: -46.028546 where: bonds (distance) C4'-P energy: -14.791 bonds (distance) P-C4' energy: -11.074 flat angles C4'-P-C4' energy: -13.323 flat angles P-C4'-P energy: -6.985 tors. eta vs tors. theta energy: 0.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 454 Temperature: 1.150000 Total energy: -95.759170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.759170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.759170 (E_RNA) where: Base-Base interactions energy: -34.258 where: short stacking energy: -34.258 Base-Backbone interact. energy: -0.204 local terms energy: -61.297032 where: bonds (distance) C4'-P energy: -11.856 bonds (distance) P-C4' energy: -15.293 flat angles C4'-P-C4' energy: -16.261 flat angles P-C4'-P energy: -9.184 tors. eta vs tors. theta energy: -8.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 454 Temperature: 1.200000 Total energy: -79.872849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.872849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.872849 (E_RNA) where: Base-Base interactions energy: -26.389 where: short stacking energy: -26.389 Base-Backbone interact. energy: -0.130 local terms energy: -53.353619 where: bonds (distance) C4'-P energy: -15.163 bonds (distance) P-C4' energy: -18.000 flat angles C4'-P-C4' energy: -13.487 flat angles P-C4'-P energy: -7.942 tors. eta vs tors. theta energy: 1.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 454 Temperature: 1.250000 Total energy: -82.806910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.806910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.806910 (E_RNA) where: Base-Base interactions energy: -32.070 where: short stacking energy: -31.278 Base-Backbone interact. energy: 1.067 local terms energy: -51.803700 where: bonds (distance) C4'-P energy: -10.108 bonds (distance) P-C4' energy: -13.384 flat angles C4'-P-C4' energy: -13.362 flat angles P-C4'-P energy: -11.659 tors. eta vs tors. theta energy: -3.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 454 Temperature: 1.300000 Total energy: -78.902893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.902893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.902893 (E_RNA) where: Base-Base interactions energy: -28.229 where: short stacking energy: -24.489 Base-Backbone interact. energy: 0.708 local terms energy: -51.381243 where: bonds (distance) C4'-P energy: -17.229 bonds (distance) P-C4' energy: -14.882 flat angles C4'-P-C4' energy: -12.196 flat angles P-C4'-P energy: -4.763 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: 8 ===================================== Write number: 454 Temperature: 1.350000 Total energy: -80.805878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.805878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.805878 (E_RNA) where: Base-Base interactions energy: -30.395 where: short stacking energy: -26.514 Base-Backbone interact. energy: -0.013 local terms energy: -50.397286 where: bonds (distance) C4'-P energy: -11.622 bonds (distance) P-C4' energy: -16.069 flat angles C4'-P-C4' energy: -8.770 flat angles P-C4'-P energy: -11.700 tors. eta vs tors. theta energy: -2.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 455 Temperature: 0.900000 Total energy: -197.163346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.163346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.163346 (E_RNA) where: Base-Base interactions energy: -118.880 where: short stacking energy: -70.568 Base-Backbone interact. energy: 0.081 local terms energy: -78.364995 where: bonds (distance) C4'-P energy: -11.593 bonds (distance) P-C4' energy: -17.607 flat angles C4'-P-C4' energy: -16.253 flat angles P-C4'-P energy: -11.694 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: 2, replica: 9 ===================================== Write number: 455 Temperature: 0.950000 Total energy: -183.270728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.270728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.270728 (E_RNA) where: Base-Base interactions energy: -109.890 where: short stacking energy: -61.351 Base-Backbone interact. energy: -0.122 local terms energy: -73.258991 where: bonds (distance) C4'-P energy: -13.560 bonds (distance) P-C4' energy: -18.182 flat angles C4'-P-C4' energy: -15.362 flat angles P-C4'-P energy: -8.426 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: 3, replica: 7 ===================================== Write number: 455 Temperature: 1.000000 Total energy: -129.761649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.761649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.761649 (E_RNA) where: Base-Base interactions energy: -57.801 where: short stacking energy: -55.182 Base-Backbone interact. energy: -0.490 local terms energy: -71.470548 where: bonds (distance) C4'-P energy: -14.683 bonds (distance) P-C4' energy: -13.093 flat angles C4'-P-C4' energy: -14.645 flat angles P-C4'-P energy: -12.637 tors. eta vs tors. theta energy: -16.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 455 Temperature: 1.050000 Total energy: -112.378282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.378282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.378282 (E_RNA) where: Base-Base interactions energy: -53.547 where: short stacking energy: -44.961 Base-Backbone interact. energy: -0.397 local terms energy: -58.434021 where: bonds (distance) C4'-P energy: -15.051 bonds (distance) P-C4' energy: -12.035 flat angles C4'-P-C4' energy: -11.813 flat angles P-C4'-P energy: -9.599 tors. eta vs tors. theta energy: -9.936 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: 4 ===================================== Write number: 455 Temperature: 1.100000 Total energy: -101.172629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.172629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.172629 (E_RNA) where: Base-Base interactions energy: -54.475 where: short stacking energy: -20.864 Base-Backbone interact. energy: -0.282 local terms energy: -46.415310 where: bonds (distance) C4'-P energy: -11.964 bonds (distance) P-C4' energy: -14.572 flat angles C4'-P-C4' energy: -13.878 flat angles P-C4'-P energy: -4.044 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: 6, replica: 3 ===================================== Write number: 455 Temperature: 1.150000 Total energy: -91.198966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.198966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.198966 (E_RNA) where: Base-Base interactions energy: -38.311 where: short stacking energy: -32.917 Base-Backbone interact. energy: -0.147 local terms energy: -52.741634 where: bonds (distance) C4'-P energy: -14.727 bonds (distance) P-C4' energy: -11.211 flat angles C4'-P-C4' energy: -13.739 flat angles P-C4'-P energy: -6.623 tors. eta vs tors. theta energy: -6.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 455 Temperature: 1.200000 Total energy: -97.884467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.884467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.884467 (E_RNA) where: Base-Base interactions energy: -44.857 where: short stacking energy: -32.337 Base-Backbone interact. energy: -0.656 local terms energy: -52.371486 where: bonds (distance) C4'-P energy: -14.400 bonds (distance) P-C4' energy: -11.440 flat angles C4'-P-C4' energy: -12.712 flat angles P-C4'-P energy: -7.688 tors. eta vs tors. theta energy: -6.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 455 Temperature: 1.250000 Total energy: -85.974100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.974100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.974100 (E_RNA) where: Base-Base interactions energy: -29.682 where: short stacking energy: -29.380 Base-Backbone interact. energy: -0.133 local terms energy: -56.159529 where: bonds (distance) C4'-P energy: -15.676 bonds (distance) P-C4' energy: -13.163 flat angles C4'-P-C4' energy: -12.969 flat angles P-C4'-P energy: -8.403 tors. eta vs tors. theta energy: -5.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 455 Temperature: 1.300000 Total energy: -93.000607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.000607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.000607 (E_RNA) where: Base-Base interactions energy: -49.224 where: short stacking energy: -31.278 Base-Backbone interact. energy: 1.411 local terms energy: -45.187594 where: bonds (distance) C4'-P energy: -12.753 bonds (distance) P-C4' energy: -14.259 flat angles C4'-P-C4' energy: -8.248 flat angles P-C4'-P energy: -9.152 tors. eta vs tors. theta energy: -0.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 455 Temperature: 1.350000 Total energy: -80.727222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.727222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.727222 (E_RNA) where: Base-Base interactions energy: -36.423 where: short stacking energy: -21.914 Base-Backbone interact. energy: -0.100 local terms energy: -44.204252 where: bonds (distance) C4'-P energy: -11.350 bonds (distance) P-C4' energy: -13.936 flat angles C4'-P-C4' energy: -7.386 flat angles P-C4'-P energy: -10.296 tors. eta vs tors. theta energy: -1.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 456 Temperature: 0.900000 Total energy: -182.306082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.306082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.306082 (E_RNA) where: Base-Base interactions energy: -115.676 where: short stacking energy: -45.034 Base-Backbone interact. energy: -0.190 local terms energy: -66.440060 where: bonds (distance) C4'-P energy: -13.204 bonds (distance) P-C4' energy: -16.399 flat angles C4'-P-C4' energy: -13.906 flat angles P-C4'-P energy: -12.168 tors. eta vs tors. theta energy: -10.763 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: 2, replica: 2 ===================================== Write number: 456 Temperature: 0.950000 Total energy: -199.185994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.185994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.185994 (E_RNA) where: Base-Base interactions energy: -122.483 where: short stacking energy: -74.493 Base-Backbone interact. energy: -0.005 local terms energy: -76.698161 where: bonds (distance) C4'-P energy: -11.581 bonds (distance) P-C4' energy: -16.861 flat angles C4'-P-C4' energy: -18.173 flat angles P-C4'-P energy: -7.646 tors. eta vs tors. theta energy: -22.437 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: 5 ===================================== Write number: 456 Temperature: 1.000000 Total energy: -119.149753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.149753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.149753 (E_RNA) where: Base-Base interactions energy: -59.121 where: short stacking energy: -43.131 Base-Backbone interact. energy: -0.251 local terms energy: -59.778579 where: bonds (distance) C4'-P energy: -15.403 bonds (distance) P-C4' energy: -16.700 flat angles C4'-P-C4' energy: -7.589 flat angles P-C4'-P energy: -12.145 tors. eta vs tors. theta energy: -7.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 456 Temperature: 1.050000 Total energy: -126.756218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.756218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.756218 (E_RNA) where: Base-Base interactions energy: -63.249 where: short stacking energy: -51.587 Base-Backbone interact. energy: -0.003 local terms energy: -63.504595 where: bonds (distance) C4'-P energy: -9.156 bonds (distance) P-C4' energy: -16.700 flat angles C4'-P-C4' energy: -16.944 flat angles P-C4'-P energy: -7.008 tors. eta vs tors. theta energy: -13.697 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: 3 ===================================== Write number: 456 Temperature: 1.100000 Total energy: -116.617489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.617489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.617489 (E_RNA) where: Base-Base interactions energy: -52.515 where: short stacking energy: -45.260 Base-Backbone interact. energy: -0.119 local terms energy: -63.983184 where: bonds (distance) C4'-P energy: -12.890 bonds (distance) P-C4' energy: -15.324 flat angles C4'-P-C4' energy: -16.121 flat angles P-C4'-P energy: -10.876 tors. eta vs tors. theta energy: -8.772 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: 4 ===================================== Write number: 456 Temperature: 1.150000 Total energy: -105.520616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.520616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.520616 (E_RNA) where: Base-Base interactions energy: -51.721 where: short stacking energy: -25.170 Base-Backbone interact. energy: -0.080 local terms energy: -53.719712 where: bonds (distance) C4'-P energy: -10.004 bonds (distance) P-C4' energy: -16.255 flat angles C4'-P-C4' energy: -12.453 flat angles P-C4'-P energy: -7.513 tors. eta vs tors. theta energy: -7.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 456 Temperature: 1.200000 Total energy: -95.370511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.370511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.370511 (E_RNA) where: Base-Base interactions energy: -35.816 where: short stacking energy: -35.816 Base-Backbone interact. energy: -0.034 local terms energy: -59.520277 where: bonds (distance) C4'-P energy: -14.467 bonds (distance) P-C4' energy: -15.961 flat angles C4'-P-C4' energy: -12.915 flat angles P-C4'-P energy: -6.979 tors. eta vs tors. theta energy: -9.199 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: 8, replica: 10 ===================================== Write number: 456 Temperature: 1.250000 Total energy: -97.053397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.053397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.053397 (E_RNA) where: Base-Base interactions energy: -46.343 where: short stacking energy: -44.824 Base-Backbone interact. energy: -0.086 local terms energy: -50.624488 where: bonds (distance) C4'-P energy: -10.518 bonds (distance) P-C4' energy: -12.411 flat angles C4'-P-C4' energy: -15.141 flat angles P-C4'-P energy: -2.890 tors. eta vs tors. theta energy: -9.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 456 Temperature: 1.300000 Total energy: -83.571679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.571679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.571679 (E_RNA) where: Base-Base interactions energy: -33.826 where: short stacking energy: -30.422 Base-Backbone interact. energy: 0.144 local terms energy: -49.889789 where: bonds (distance) C4'-P energy: -11.888 bonds (distance) P-C4' energy: -10.885 flat angles C4'-P-C4' energy: -15.020 flat angles P-C4'-P energy: -11.851 tors. eta vs tors. theta energy: -0.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 456 Temperature: 1.350000 Total energy: -74.183530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.183530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.183530 (E_RNA) where: Base-Base interactions energy: -32.560 where: short stacking energy: -24.109 Base-Backbone interact. energy: -0.382 local terms energy: -41.241225 where: bonds (distance) C4'-P energy: -9.604 bonds (distance) P-C4' energy: -13.598 flat angles C4'-P-C4' energy: -13.986 flat angles P-C4'-P energy: -7.557 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: 1, replica: 9 ===================================== Write number: 457 Temperature: 0.900000 Total energy: -191.118869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.118869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.118869 (E_RNA) where: Base-Base interactions energy: -117.172 where: short stacking energy: -55.638 Base-Backbone interact. energy: -0.131 local terms energy: -73.816318 where: bonds (distance) C4'-P energy: -15.018 bonds (distance) P-C4' energy: -18.891 flat angles C4'-P-C4' energy: -14.270 flat angles P-C4'-P energy: -12.096 tors. eta vs tors. theta energy: -13.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 457 Temperature: 0.950000 Total energy: -195.723061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.723061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.723061 (E_RNA) where: Base-Base interactions energy: -122.940 where: short stacking energy: -61.913 Base-Backbone interact. energy: -0.426 local terms energy: -72.356285 where: bonds (distance) C4'-P energy: -14.824 bonds (distance) P-C4' energy: -15.648 flat angles C4'-P-C4' energy: -14.111 flat angles P-C4'-P energy: -11.044 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: 3, replica: 5 ===================================== Write number: 457 Temperature: 1.000000 Total energy: -139.620435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.620435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.620435 (E_RNA) where: Base-Base interactions energy: -66.705 where: short stacking energy: -57.600 Base-Backbone interact. energy: 0.237 local terms energy: -73.153054 where: bonds (distance) C4'-P energy: -14.227 bonds (distance) P-C4' energy: -18.694 flat angles C4'-P-C4' energy: -15.586 flat angles P-C4'-P energy: -8.862 tors. eta vs tors. theta energy: -15.784 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: 7 ===================================== Write number: 457 Temperature: 1.050000 Total energy: -124.255033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.255033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.255033 (E_RNA) where: Base-Base interactions energy: -58.451 where: short stacking energy: -53.733 Base-Backbone interact. energy: -0.016 local terms energy: -65.787660 where: bonds (distance) C4'-P energy: -11.544 bonds (distance) P-C4' energy: -13.720 flat angles C4'-P-C4' energy: -15.129 flat angles P-C4'-P energy: -9.168 tors. eta vs tors. theta energy: -16.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 457 Temperature: 1.100000 Total energy: -103.755923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.755923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.755923 (E_RNA) where: Base-Base interactions energy: -42.912 where: short stacking energy: -42.912 Base-Backbone interact. energy: -0.107 local terms energy: -60.737478 where: bonds (distance) C4'-P energy: -11.200 bonds (distance) P-C4' energy: -17.095 flat angles C4'-P-C4' energy: -12.907 flat angles P-C4'-P energy: -11.845 tors. eta vs tors. theta energy: -7.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 457 Temperature: 1.150000 Total energy: -101.507557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.507557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.507557 (E_RNA) where: Base-Base interactions energy: -39.779 where: short stacking energy: -39.779 Base-Backbone interact. energy: -0.261 local terms energy: -61.467935 where: bonds (distance) C4'-P energy: -11.946 bonds (distance) P-C4' energy: -14.603 flat angles C4'-P-C4' energy: -17.995 flat angles P-C4'-P energy: -10.153 tors. eta vs tors. theta energy: -6.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 457 Temperature: 1.200000 Total energy: -92.087690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.087690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.087690 (E_RNA) where: Base-Base interactions energy: -29.617 where: short stacking energy: -29.617 Base-Backbone interact. energy: -0.048 local terms energy: -62.422752 where: bonds (distance) C4'-P energy: -16.761 bonds (distance) P-C4' energy: -16.224 flat angles C4'-P-C4' energy: -15.652 flat angles P-C4'-P energy: -8.351 tors. eta vs tors. theta energy: -5.435 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: 10 ===================================== Write number: 457 Temperature: 1.250000 Total energy: -83.714818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.714818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.714818 (E_RNA) where: Base-Base interactions energy: -48.054 where: short stacking energy: -29.778 Base-Backbone interact. energy: 1.504 local terms energy: -37.164896 where: bonds (distance) C4'-P energy: -11.677 bonds (distance) P-C4' energy: -13.362 flat angles C4'-P-C4' energy: -7.392 flat angles P-C4'-P energy: -3.670 tors. eta vs tors. theta energy: -1.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 457 Temperature: 1.300000 Total energy: -81.977966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.977966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.977966 (E_RNA) where: Base-Base interactions energy: -35.011 where: short stacking energy: -35.011 Base-Backbone interact. energy: -0.111 local terms energy: -46.855323 where: bonds (distance) C4'-P energy: -6.527 bonds (distance) P-C4' energy: -14.037 flat angles C4'-P-C4' energy: -12.854 flat angles P-C4'-P energy: -4.953 tors. eta vs tors. theta energy: -8.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 457 Temperature: 1.350000 Total energy: -76.113662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.113662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.113662 (E_RNA) where: Base-Base interactions energy: -31.108 where: short stacking energy: -26.132 Base-Backbone interact. energy: 0.435 local terms energy: -45.440423 where: bonds (distance) C4'-P energy: -14.931 bonds (distance) P-C4' energy: -10.928 flat angles C4'-P-C4' energy: -8.742 flat angles P-C4'-P energy: -9.136 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: 2 ===================================== Write number: 458 Temperature: 0.900000 Total energy: -192.494334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.494334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.494334 (E_RNA) where: Base-Base interactions energy: -123.946 where: short stacking energy: -58.519 Base-Backbone interact. energy: -0.017 local terms energy: -68.531343 where: bonds (distance) C4'-P energy: -15.829 bonds (distance) P-C4' energy: -16.497 flat angles C4'-P-C4' energy: -16.258 flat angles P-C4'-P energy: -7.407 tors. eta vs tors. theta energy: -12.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 458 Temperature: 0.950000 Total energy: -187.607100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.607100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.607100 (E_RNA) where: Base-Base interactions energy: -111.040 where: short stacking energy: -67.318 Base-Backbone interact. energy: -0.011 local terms energy: -76.556508 where: bonds (distance) C4'-P energy: -10.560 bonds (distance) P-C4' energy: -15.769 flat angles C4'-P-C4' energy: -15.252 flat angles P-C4'-P energy: -11.302 tors. eta vs tors. theta energy: -23.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 458 Temperature: 1.000000 Total energy: -122.169275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.169275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.169275 (E_RNA) where: Base-Base interactions energy: -67.052 where: short stacking energy: -44.452 Base-Backbone interact. energy: -0.940 local terms energy: -54.177493 where: bonds (distance) C4'-P energy: -10.624 bonds (distance) P-C4' energy: -15.782 flat angles C4'-P-C4' energy: -9.335 flat angles P-C4'-P energy: -12.437 tors. eta vs tors. theta energy: -6.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 458 Temperature: 1.050000 Total energy: -117.960801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.960801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.960801 (E_RNA) where: Base-Base interactions energy: -61.932 where: short stacking energy: -33.104 Base-Backbone interact. energy: -0.295 local terms energy: -55.733930 where: bonds (distance) C4'-P energy: -14.803 bonds (distance) P-C4' energy: -11.339 flat angles C4'-P-C4' energy: -14.412 flat angles P-C4'-P energy: -6.048 tors. eta vs tors. theta energy: -9.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 458 Temperature: 1.100000 Total energy: -109.092418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.092418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.092418 (E_RNA) where: Base-Base interactions energy: -44.129 where: short stacking energy: -44.129 Base-Backbone interact. energy: -0.027 local terms energy: -64.936726 where: bonds (distance) C4'-P energy: -15.211 bonds (distance) P-C4' energy: -16.022 flat angles C4'-P-C4' energy: -8.383 flat angles P-C4'-P energy: -11.024 tors. eta vs tors. theta energy: -14.297 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: 3 ===================================== Write number: 458 Temperature: 1.150000 Total energy: -89.427846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.427846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.427846 (E_RNA) where: Base-Base interactions energy: -37.193 where: short stacking energy: -24.714 Base-Backbone interact. energy: -0.651 local terms energy: -51.583106 where: bonds (distance) C4'-P energy: -10.547 bonds (distance) P-C4' energy: -14.924 flat angles C4'-P-C4' energy: -14.975 flat angles P-C4'-P energy: -9.696 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: 7, replica: 10 ===================================== Write number: 458 Temperature: 1.200000 Total energy: -95.936132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.936132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.936132 (E_RNA) where: Base-Base interactions energy: -54.156 where: short stacking energy: -28.161 Base-Backbone interact. energy: -0.205 local terms energy: -41.575084 where: bonds (distance) C4'-P energy: -11.021 bonds (distance) P-C4' energy: -11.708 flat angles C4'-P-C4' energy: -14.967 flat angles P-C4'-P energy: 1.579 tors. eta vs tors. theta energy: -5.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 458 Temperature: 1.250000 Total energy: -84.259096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.259096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.259096 (E_RNA) where: Base-Base interactions energy: -36.366 where: short stacking energy: -34.492 Base-Backbone interact. energy: 2.803 local terms energy: -50.695884 where: bonds (distance) C4'-P energy: -10.725 bonds (distance) P-C4' energy: -13.512 flat angles C4'-P-C4' energy: -8.138 flat angles P-C4'-P energy: -7.656 tors. eta vs tors. theta energy: -10.666 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: 1 ===================================== Write number: 458 Temperature: 1.300000 Total energy: -87.956648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.956648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.956648 (E_RNA) where: Base-Base interactions energy: -37.364 where: short stacking energy: -34.293 Base-Backbone interact. energy: -0.362 local terms energy: -50.230474 where: bonds (distance) C4'-P energy: -9.648 bonds (distance) P-C4' energy: -12.539 flat angles C4'-P-C4' energy: -10.157 flat angles P-C4'-P energy: -10.903 tors. eta vs tors. theta energy: -6.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 458 Temperature: 1.350000 Total energy: -84.342041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.342041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.342041 (E_RNA) where: Base-Base interactions energy: -38.520 where: short stacking energy: -25.554 Base-Backbone interact. energy: 0.027 local terms energy: -45.849765 where: bonds (distance) C4'-P energy: -10.381 bonds (distance) P-C4' energy: -14.376 flat angles C4'-P-C4' energy: -12.370 flat angles P-C4'-P energy: -7.697 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: 2 ===================================== Write number: 459 Temperature: 0.900000 Total energy: -198.793107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.793107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.793107 (E_RNA) where: Base-Base interactions energy: -120.226 where: short stacking energy: -70.331 Base-Backbone interact. energy: -0.020 local terms energy: -78.546264 where: bonds (distance) C4'-P energy: -15.129 bonds (distance) P-C4' energy: -14.501 flat angles C4'-P-C4' energy: -14.845 flat angles P-C4'-P energy: -11.812 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: 9 ===================================== Write number: 459 Temperature: 0.950000 Total energy: -181.734580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.734580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.734580 (E_RNA) where: Base-Base interactions energy: -112.245 where: short stacking energy: -57.572 Base-Backbone interact. energy: -0.097 local terms energy: -69.393446 where: bonds (distance) C4'-P energy: -11.908 bonds (distance) P-C4' energy: -17.693 flat angles C4'-P-C4' energy: -14.918 flat angles P-C4'-P energy: -8.709 tors. eta vs tors. theta energy: -16.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 459 Temperature: 1.000000 Total energy: -152.258994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.258994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.258994 (E_RNA) where: Base-Base interactions energy: -88.294 where: short stacking energy: -50.270 Base-Backbone interact. energy: -0.437 local terms energy: -63.527488 where: bonds (distance) C4'-P energy: -13.169 bonds (distance) P-C4' energy: -15.504 flat angles C4'-P-C4' energy: -14.416 flat angles P-C4'-P energy: -8.592 tors. eta vs tors. theta energy: -11.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 459 Temperature: 1.050000 Total energy: -116.371449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.371449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.371449 (E_RNA) where: Base-Base interactions energy: -58.040 where: short stacking energy: -38.403 Base-Backbone interact. energy: -0.140 local terms energy: -58.191352 where: bonds (distance) C4'-P energy: -13.151 bonds (distance) P-C4' energy: -11.475 flat angles C4'-P-C4' energy: -13.376 flat angles P-C4'-P energy: -10.910 tors. eta vs tors. theta energy: -9.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 459 Temperature: 1.100000 Total energy: -100.025130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.025130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.025130 (E_RNA) where: Base-Base interactions energy: -41.168 where: short stacking energy: -41.168 Base-Backbone interact. energy: -0.152 local terms energy: -58.705153 where: bonds (distance) C4'-P energy: -13.601 bonds (distance) P-C4' energy: -16.383 flat angles C4'-P-C4' energy: -14.734 flat angles P-C4'-P energy: -7.852 tors. eta vs tors. theta energy: -6.136 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: 459 Temperature: 1.150000 Total energy: -94.077432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.077432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.077432 (E_RNA) where: Base-Base interactions energy: -29.027 where: short stacking energy: -27.612 Base-Backbone interact. energy: -0.072 local terms energy: -64.978180 where: bonds (distance) C4'-P energy: -17.294 bonds (distance) P-C4' energy: -16.921 flat angles C4'-P-C4' energy: -13.090 flat angles P-C4'-P energy: -11.263 tors. eta vs tors. theta energy: -6.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 459 Temperature: 1.200000 Total energy: -93.428618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.428618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.428618 (E_RNA) where: Base-Base interactions energy: -31.795 where: short stacking energy: -28.519 Base-Backbone interact. energy: -0.209 local terms energy: -61.424900 where: bonds (distance) C4'-P energy: -15.696 bonds (distance) P-C4' energy: -12.740 flat angles C4'-P-C4' energy: -14.377 flat angles P-C4'-P energy: -10.562 tors. eta vs tors. theta energy: -8.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 459 Temperature: 1.250000 Total energy: -94.952078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.952078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.952078 (E_RNA) where: Base-Base interactions energy: -46.331 where: short stacking energy: -28.654 Base-Backbone interact. energy: -0.297 local terms energy: -48.324671 where: bonds (distance) C4'-P energy: -13.059 bonds (distance) P-C4' energy: -11.026 flat angles C4'-P-C4' energy: -13.827 flat angles P-C4'-P energy: -10.725 tors. eta vs tors. theta energy: 0.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 459 Temperature: 1.300000 Total energy: -86.125232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.125232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.125232 (E_RNA) where: Base-Base interactions energy: -40.846 where: short stacking energy: -26.840 Base-Backbone interact. energy: -1.607 local terms energy: -43.671999 where: bonds (distance) C4'-P energy: -7.757 bonds (distance) P-C4' energy: -13.996 flat angles C4'-P-C4' energy: -12.998 flat angles P-C4'-P energy: -5.659 tors. eta vs tors. theta energy: -3.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 459 Temperature: 1.350000 Total energy: -81.684024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.684024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.684024 (E_RNA) where: Base-Base interactions energy: -29.532 where: short stacking energy: -29.368 Base-Backbone interact. energy: -0.263 local terms energy: -51.889586 where: bonds (distance) C4'-P energy: -13.208 bonds (distance) P-C4' energy: -14.185 flat angles C4'-P-C4' energy: -14.970 flat angles P-C4'-P energy: -7.788 tors. eta vs tors. theta energy: -1.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 460 Temperature: 0.900000 Total energy: -198.131137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.131137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.131137 (E_RNA) where: Base-Base interactions energy: -118.376 where: short stacking energy: -70.445 Base-Backbone interact. energy: -0.096 local terms energy: -79.659726 where: bonds (distance) C4'-P energy: -14.806 bonds (distance) P-C4' energy: -15.546 flat angles C4'-P-C4' energy: -17.091 flat angles P-C4'-P energy: -13.324 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: 2, replica: 9 ===================================== Write number: 460 Temperature: 0.950000 Total energy: -176.162455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.162455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.162455 (E_RNA) where: Base-Base interactions energy: -111.764 where: short stacking energy: -49.286 Base-Backbone interact. energy: -0.268 local terms energy: -64.130497 where: bonds (distance) C4'-P energy: -13.100 bonds (distance) P-C4' energy: -14.581 flat angles C4'-P-C4' energy: -13.035 flat angles P-C4'-P energy: -12.061 tors. eta vs tors. theta energy: -11.353 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: 5 ===================================== Write number: 460 Temperature: 1.000000 Total energy: -141.661469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.661469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.661469 (E_RNA) where: Base-Base interactions energy: -73.309 where: short stacking energy: -50.828 Base-Backbone interact. energy: -0.006 local terms energy: -68.346653 where: bonds (distance) C4'-P energy: -16.578 bonds (distance) P-C4' energy: -14.741 flat angles C4'-P-C4' energy: -13.969 flat angles P-C4'-P energy: -10.610 tors. eta vs tors. theta energy: -12.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 460 Temperature: 1.050000 Total energy: -107.941207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.941207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.941207 (E_RNA) where: Base-Base interactions energy: -52.002 where: short stacking energy: -40.500 Base-Backbone interact. energy: -0.211 local terms energy: -55.727578 where: bonds (distance) C4'-P energy: -14.198 bonds (distance) P-C4' energy: -13.499 flat angles C4'-P-C4' energy: -13.385 flat angles P-C4'-P energy: -8.355 tors. eta vs tors. theta energy: -6.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 460 Temperature: 1.100000 Total energy: -113.502177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.502177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.502177 (E_RNA) where: Base-Base interactions energy: -49.817 where: short stacking energy: -44.798 Base-Backbone interact. energy: -0.211 local terms energy: -63.473939 where: bonds (distance) C4'-P energy: -13.601 bonds (distance) P-C4' energy: -15.016 flat angles C4'-P-C4' energy: -9.851 flat angles P-C4'-P energy: -11.859 tors. eta vs tors. theta energy: -13.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 460 Temperature: 1.150000 Total energy: -91.593898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.593898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.593898 (E_RNA) where: Base-Base interactions energy: -41.206 where: short stacking energy: -29.024 Base-Backbone interact. energy: -1.457 local terms energy: -48.930873 where: bonds (distance) C4'-P energy: -13.863 bonds (distance) P-C4' energy: -13.496 flat angles C4'-P-C4' energy: -10.608 flat angles P-C4'-P energy: -6.505 tors. eta vs tors. theta energy: -4.459 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: 1 ===================================== Write number: 460 Temperature: 1.200000 Total energy: -96.525249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.525249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.525249 (E_RNA) where: Base-Base interactions energy: -44.739 where: short stacking energy: -28.419 Base-Backbone interact. energy: -0.751 local terms energy: -51.034581 where: bonds (distance) C4'-P energy: -15.411 bonds (distance) P-C4' energy: -14.038 flat angles C4'-P-C4' energy: -10.685 flat angles P-C4'-P energy: -9.075 tors. eta vs tors. theta energy: -1.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 460 Temperature: 1.250000 Total energy: -79.436211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.436211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.436211 (E_RNA) where: Base-Base interactions energy: -22.946 where: short stacking energy: -20.750 Base-Backbone interact. energy: -0.110 local terms energy: -56.380324 where: bonds (distance) C4'-P energy: -16.552 bonds (distance) P-C4' energy: -15.670 flat angles C4'-P-C4' energy: -12.687 flat angles P-C4'-P energy: -9.558 tors. eta vs tors. theta energy: -1.913 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: 8 ===================================== Write number: 460 Temperature: 1.300000 Total energy: -79.909404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.909404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.909404 (E_RNA) where: Base-Base interactions energy: -27.513 where: short stacking energy: -25.021 Base-Backbone interact. energy: 0.390 local terms energy: -52.786413 where: bonds (distance) C4'-P energy: -12.169 bonds (distance) P-C4' energy: -10.619 flat angles C4'-P-C4' energy: -14.625 flat angles P-C4'-P energy: -10.681 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: 10, replica: 4 ===================================== Write number: 460 Temperature: 1.350000 Total energy: -76.343995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.343995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.343995 (E_RNA) where: Base-Base interactions energy: -36.263 where: short stacking energy: -26.121 Base-Backbone interact. energy: -0.350 local terms energy: -39.730053 where: bonds (distance) C4'-P energy: -9.569 bonds (distance) P-C4' energy: -15.728 flat angles C4'-P-C4' energy: -6.498 flat angles P-C4'-P energy: -11.741 tors. eta vs tors. theta energy: 3.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 461 Temperature: 0.900000 Total energy: -200.659858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.659858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.659858 (E_RNA) where: Base-Base interactions energy: -120.606 where: short stacking energy: -72.983 Base-Backbone interact. energy: -0.056 local terms energy: -79.997819 where: bonds (distance) C4'-P energy: -12.463 bonds (distance) P-C4' energy: -16.917 flat angles C4'-P-C4' energy: -16.271 flat angles P-C4'-P energy: -13.229 tors. eta vs tors. theta energy: -21.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 461 Temperature: 0.950000 Total energy: -150.659563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.659563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.659563 (E_RNA) where: Base-Base interactions energy: -84.231 where: short stacking energy: -57.042 Base-Backbone interact. energy: -0.006 local terms energy: -66.422211 where: bonds (distance) C4'-P energy: -14.256 bonds (distance) P-C4' energy: -12.319 flat angles C4'-P-C4' energy: -14.696 flat angles P-C4'-P energy: -9.260 tors. eta vs tors. theta energy: -15.891 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: 9 ===================================== Write number: 461 Temperature: 1.000000 Total energy: -139.228256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.228256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.228256 (E_RNA) where: Base-Base interactions energy: -66.700 where: short stacking energy: -49.233 Base-Backbone interact. energy: -0.415 local terms energy: -72.113723 where: bonds (distance) C4'-P energy: -14.464 bonds (distance) P-C4' energy: -17.380 flat angles C4'-P-C4' energy: -16.647 flat angles P-C4'-P energy: -8.935 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: 4, replica: 10 ===================================== Write number: 461 Temperature: 1.050000 Total energy: -125.555705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.555705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.555705 (E_RNA) where: Base-Base interactions energy: -55.184 where: short stacking energy: -47.909 Base-Backbone interact. energy: -0.135 local terms energy: -70.236069 where: bonds (distance) C4'-P energy: -15.586 bonds (distance) P-C4' energy: -14.417 flat angles C4'-P-C4' energy: -15.012 flat angles P-C4'-P energy: -11.166 tors. eta vs tors. theta energy: -14.055 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: 7 ===================================== Write number: 461 Temperature: 1.100000 Total energy: -99.603683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.603683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.603683 (E_RNA) where: Base-Base interactions energy: -34.789 where: short stacking energy: -31.869 Base-Backbone interact. energy: -0.127 local terms energy: -64.688012 where: bonds (distance) C4'-P energy: -17.223 bonds (distance) P-C4' energy: -11.370 flat angles C4'-P-C4' energy: -16.422 flat angles P-C4'-P energy: -8.426 tors. eta vs tors. theta energy: -11.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 461 Temperature: 1.150000 Total energy: -106.783359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.783359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.783359 (E_RNA) where: Base-Base interactions energy: -52.286 where: short stacking energy: -35.238 Base-Backbone interact. energy: 1.149 local terms energy: -55.646258 where: bonds (distance) C4'-P energy: -12.049 bonds (distance) P-C4' energy: -13.541 flat angles C4'-P-C4' energy: -15.370 flat angles P-C4'-P energy: -10.873 tors. eta vs tors. theta energy: -3.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 461 Temperature: 1.200000 Total energy: -87.062129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.062129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.062129 (E_RNA) where: Base-Base interactions energy: -28.739 where: short stacking energy: -28.739 Base-Backbone interact. energy: 0.343 local terms energy: -58.665943 where: bonds (distance) C4'-P energy: -12.392 bonds (distance) P-C4' energy: -13.087 flat angles C4'-P-C4' energy: -18.266 flat angles P-C4'-P energy: -12.099 tors. eta vs tors. theta energy: -2.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 461 Temperature: 1.250000 Total energy: -87.613375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.613375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.613375 (E_RNA) where: Base-Base interactions energy: -33.961 where: short stacking energy: -32.793 Base-Backbone interact. energy: -0.074 local terms energy: -53.578399 where: bonds (distance) C4'-P energy: -13.230 bonds (distance) P-C4' energy: -16.587 flat angles C4'-P-C4' energy: -5.500 flat angles P-C4'-P energy: -9.971 tors. eta vs tors. theta energy: -8.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 461 Temperature: 1.300000 Total energy: -89.022823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.022823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.022823 (E_RNA) where: Base-Base interactions energy: -40.577 where: short stacking energy: -40.577 Base-Backbone interact. energy: -0.185 local terms energy: -48.261379 where: bonds (distance) C4'-P energy: -13.696 bonds (distance) P-C4' energy: -8.773 flat angles C4'-P-C4' energy: -15.811 flat angles P-C4'-P energy: -6.690 tors. eta vs tors. theta energy: -3.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 461 Temperature: 1.350000 Total energy: -75.142106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.142106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.142106 (E_RNA) where: Base-Base interactions energy: -25.059 where: short stacking energy: -19.914 Base-Backbone interact. energy: -0.539 local terms energy: -49.544474 where: bonds (distance) C4'-P energy: -11.288 bonds (distance) P-C4' energy: -12.983 flat angles C4'-P-C4' energy: -16.414 flat angles P-C4'-P energy: -6.067 tors. eta vs tors. theta energy: -2.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 462 Temperature: 0.900000 Total energy: -201.468675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.468675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.468675 (E_RNA) where: Base-Base interactions energy: -123.473 where: short stacking energy: -75.492 Base-Backbone interact. energy: -0.002 local terms energy: -77.993504 where: bonds (distance) C4'-P energy: -16.500 bonds (distance) P-C4' energy: -15.755 flat angles C4'-P-C4' energy: -16.902 flat angles P-C4'-P energy: -9.099 tors. eta vs tors. theta energy: -19.737 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: 462 Temperature: 0.950000 Total energy: -148.271462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.271462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.271462 (E_RNA) where: Base-Base interactions energy: -80.988 where: short stacking energy: -52.407 Base-Backbone interact. energy: -0.081 local terms energy: -67.202197 where: bonds (distance) C4'-P energy: -15.879 bonds (distance) P-C4' energy: -13.679 flat angles C4'-P-C4' energy: -14.432 flat angles P-C4'-P energy: -11.381 tors. eta vs tors. theta energy: -11.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 462 Temperature: 1.000000 Total energy: -158.582867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.582867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.582867 (E_RNA) where: Base-Base interactions energy: -87.564 where: short stacking energy: -50.304 Base-Backbone interact. energy: -0.615 local terms energy: -70.404339 where: bonds (distance) C4'-P energy: -13.706 bonds (distance) P-C4' energy: -15.417 flat angles C4'-P-C4' energy: -14.288 flat angles P-C4'-P energy: -12.038 tors. eta vs tors. theta energy: -14.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 462 Temperature: 1.050000 Total energy: -125.721906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.721906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.721906 (E_RNA) where: Base-Base interactions energy: -54.365 where: short stacking energy: -53.355 Base-Backbone interact. energy: -0.094 local terms energy: -71.262846 where: bonds (distance) C4'-P energy: -15.071 bonds (distance) P-C4' energy: -18.933 flat angles C4'-P-C4' energy: -14.974 flat angles P-C4'-P energy: -4.577 tors. eta vs tors. theta energy: -17.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 462 Temperature: 1.100000 Total energy: -116.432276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.432276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.432276 (E_RNA) where: Base-Base interactions energy: -51.588 where: short stacking energy: -44.391 Base-Backbone interact. energy: -0.218 local terms energy: -64.626539 where: bonds (distance) C4'-P energy: -14.115 bonds (distance) P-C4' energy: -13.496 flat angles C4'-P-C4' energy: -13.352 flat angles P-C4'-P energy: -11.895 tors. eta vs tors. theta energy: -11.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 462 Temperature: 1.150000 Total energy: -102.931155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.931155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.931155 (E_RNA) where: Base-Base interactions energy: -44.810 where: short stacking energy: -31.343 Base-Backbone interact. energy: 0.043 local terms energy: -58.164095 where: bonds (distance) C4'-P energy: -13.323 bonds (distance) P-C4' energy: -15.408 flat angles C4'-P-C4' energy: -15.823 flat angles P-C4'-P energy: -10.609 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: 7, replica: 6 ===================================== Write number: 462 Temperature: 1.200000 Total energy: -87.932616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.932616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.932616 (E_RNA) where: Base-Base interactions energy: -32.944 where: short stacking energy: -32.944 Base-Backbone interact. energy: -0.401 local terms energy: -54.586918 where: bonds (distance) C4'-P energy: -10.939 bonds (distance) P-C4' energy: -14.756 flat angles C4'-P-C4' energy: -12.423 flat angles P-C4'-P energy: -10.339 tors. eta vs tors. theta energy: -6.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 462 Temperature: 1.250000 Total energy: -80.319952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.319952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.319952 (E_RNA) where: Base-Base interactions energy: -33.521 where: short stacking energy: -32.208 Base-Backbone interact. energy: 0.237 local terms energy: -47.035414 where: bonds (distance) C4'-P energy: -13.507 bonds (distance) P-C4' energy: -11.652 flat angles C4'-P-C4' energy: -14.245 flat angles P-C4'-P energy: -7.322 tors. eta vs tors. theta energy: -0.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 462 Temperature: 1.300000 Total energy: -76.625108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.625108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.625108 (E_RNA) where: Base-Base interactions energy: -27.356 where: short stacking energy: -12.514 Base-Backbone interact. energy: -0.423 local terms energy: -48.845542 where: bonds (distance) C4'-P energy: -12.184 bonds (distance) P-C4' energy: -15.872 flat angles C4'-P-C4' energy: -10.875 flat angles P-C4'-P energy: -9.501 tors. eta vs tors. theta energy: -0.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 462 Temperature: 1.350000 Total energy: -80.990542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.990542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.990542 (E_RNA) where: Base-Base interactions energy: -31.730 where: short stacking energy: -31.730 Base-Backbone interact. energy: -0.024 local terms energy: -49.236457 where: bonds (distance) C4'-P energy: -13.263 bonds (distance) P-C4' energy: -12.946 flat angles C4'-P-C4' energy: -13.124 flat angles P-C4'-P energy: -8.716 tors. eta vs tors. theta energy: -1.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 463 Temperature: 0.900000 Total energy: -208.373765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.373765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.373765 (E_RNA) where: Base-Base interactions energy: -126.869 where: short stacking energy: -78.885 Base-Backbone interact. energy: -0.024 local terms energy: -81.480175 where: bonds (distance) C4'-P energy: -15.468 bonds (distance) P-C4' energy: -14.982 flat angles C4'-P-C4' energy: -17.154 flat angles P-C4'-P energy: -12.386 tors. eta vs tors. theta energy: -21.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 463 Temperature: 0.950000 Total energy: -164.544532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.544532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.544532 (E_RNA) where: Base-Base interactions energy: -90.823 where: short stacking energy: -57.075 Base-Backbone interact. energy: -0.034 local terms energy: -73.686858 where: bonds (distance) C4'-P energy: -16.909 bonds (distance) P-C4' energy: -14.280 flat angles C4'-P-C4' energy: -12.583 flat angles P-C4'-P energy: -13.276 tors. eta vs tors. theta energy: -16.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 463 Temperature: 1.000000 Total energy: -147.843531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.843531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.843531 (E_RNA) where: Base-Base interactions energy: -87.723 where: short stacking energy: -45.916 Base-Backbone interact. energy: 0.894 local terms energy: -61.014802 where: bonds (distance) C4'-P energy: -15.302 bonds (distance) P-C4' energy: -16.520 flat angles C4'-P-C4' energy: -11.267 flat angles P-C4'-P energy: -6.735 tors. eta vs tors. theta energy: -11.190 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: 10 ===================================== Write number: 463 Temperature: 1.050000 Total energy: -120.585657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.585657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.585657 (E_RNA) where: Base-Base interactions energy: -57.141 where: short stacking energy: -40.148 Base-Backbone interact. energy: -0.165 local terms energy: -63.280068 where: bonds (distance) C4'-P energy: -16.960 bonds (distance) P-C4' energy: -15.610 flat angles C4'-P-C4' energy: -16.068 flat angles P-C4'-P energy: -7.467 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: 5, replica: 7 ===================================== Write number: 463 Temperature: 1.100000 Total energy: -99.014985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.014985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.014985 (E_RNA) where: Base-Base interactions energy: -32.854 where: short stacking energy: -32.126 Base-Backbone interact. energy: -0.476 local terms energy: -65.684955 where: bonds (distance) C4'-P energy: -16.602 bonds (distance) P-C4' energy: -17.463 flat angles C4'-P-C4' energy: -18.051 flat angles P-C4'-P energy: -10.212 tors. eta vs tors. theta energy: -3.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 463 Temperature: 1.150000 Total energy: -90.030495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.030495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.030495 (E_RNA) where: Base-Base interactions energy: -39.900 where: short stacking energy: -39.900 Base-Backbone interact. energy: -0.141 local terms energy: -49.989613 where: bonds (distance) C4'-P energy: -14.367 bonds (distance) P-C4' energy: -12.958 flat angles C4'-P-C4' energy: -7.927 flat angles P-C4'-P energy: -8.533 tors. eta vs tors. theta energy: -6.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 463 Temperature: 1.200000 Total energy: -75.257363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.257363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.257363 (E_RNA) where: Base-Base interactions energy: -32.978 where: short stacking energy: -20.573 Base-Backbone interact. energy: -0.196 local terms energy: -42.083059 where: bonds (distance) C4'-P energy: -12.306 bonds (distance) P-C4' energy: -10.725 flat angles C4'-P-C4' energy: -13.694 flat angles P-C4'-P energy: -8.779 tors. eta vs tors. theta energy: 3.420 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: 4 ===================================== Write number: 463 Temperature: 1.250000 Total energy: -82.795160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.795160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.795160 (E_RNA) where: Base-Base interactions energy: -31.252 where: short stacking energy: -30.895 Base-Backbone interact. energy: -0.418 local terms energy: -51.124694 where: bonds (distance) C4'-P energy: -11.607 bonds (distance) P-C4' energy: -14.826 flat angles C4'-P-C4' energy: -12.899 flat angles P-C4'-P energy: -9.657 tors. eta vs tors. theta energy: -2.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 463 Temperature: 1.300000 Total energy: -81.215578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.215578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.215578 (E_RNA) where: Base-Base interactions energy: -25.415 where: short stacking energy: -24.102 Base-Backbone interact. energy: -0.167 local terms energy: -55.633154 where: bonds (distance) C4'-P energy: -15.628 bonds (distance) P-C4' energy: -14.666 flat angles C4'-P-C4' energy: -13.887 flat angles P-C4'-P energy: -7.443 tors. eta vs tors. theta energy: -4.009 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: 3 ===================================== Write number: 463 Temperature: 1.350000 Total energy: -83.459914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.459914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.459914 (E_RNA) where: Base-Base interactions energy: -33.403 where: short stacking energy: -29.476 Base-Backbone interact. energy: 2.231 local terms energy: -52.288250 where: bonds (distance) C4'-P energy: -13.096 bonds (distance) P-C4' energy: -15.928 flat angles C4'-P-C4' energy: -11.844 flat angles P-C4'-P energy: -6.171 tors. eta vs tors. theta energy: -5.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 464 Temperature: 0.900000 Total energy: -201.678351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.678351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.678351 (E_RNA) where: Base-Base interactions energy: -122.528 where: short stacking energy: -72.470 Base-Backbone interact. energy: 0.535 local terms energy: -79.685771 where: bonds (distance) C4'-P energy: -15.266 bonds (distance) P-C4' energy: -16.742 flat angles C4'-P-C4' energy: -17.555 flat angles P-C4'-P energy: -10.432 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: 2, replica: 9 ===================================== Write number: 464 Temperature: 0.950000 Total energy: -161.108873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.108873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.108873 (E_RNA) where: Base-Base interactions energy: -98.977 where: short stacking energy: -49.538 Base-Backbone interact. energy: -0.179 local terms energy: -61.953233 where: bonds (distance) C4'-P energy: -12.640 bonds (distance) P-C4' energy: -18.441 flat angles C4'-P-C4' energy: -10.910 flat angles P-C4'-P energy: -9.801 tors. eta vs tors. theta energy: -10.161 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: 5 ===================================== Write number: 464 Temperature: 1.000000 Total energy: -169.149880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.149880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.149880 (E_RNA) where: Base-Base interactions energy: -105.714 where: short stacking energy: -63.606 Base-Backbone interact. energy: 0.571 local terms energy: -64.006464 where: bonds (distance) C4'-P energy: -14.209 bonds (distance) P-C4' energy: -13.688 flat angles C4'-P-C4' energy: -11.780 flat angles P-C4'-P energy: -9.936 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: 4, replica: 10 ===================================== Write number: 464 Temperature: 1.050000 Total energy: -115.988840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.988840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.988840 (E_RNA) where: Base-Base interactions energy: -63.142 where: short stacking energy: -38.267 Base-Backbone interact. energy: -0.272 local terms energy: -52.575303 where: bonds (distance) C4'-P energy: -13.218 bonds (distance) P-C4' energy: -13.925 flat angles C4'-P-C4' energy: -13.172 flat angles P-C4'-P energy: -9.913 tors. eta vs tors. theta energy: -2.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 464 Temperature: 1.100000 Total energy: -108.892910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.892910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.892910 (E_RNA) where: Base-Base interactions energy: -50.403 where: short stacking energy: -22.115 Base-Backbone interact. energy: -0.775 local terms energy: -57.715110 where: bonds (distance) C4'-P energy: -15.383 bonds (distance) P-C4' energy: -15.394 flat angles C4'-P-C4' energy: -15.040 flat angles P-C4'-P energy: -9.776 tors. eta vs tors. theta energy: -2.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 464 Temperature: 1.150000 Total energy: -91.245832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.245832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.245832 (E_RNA) where: Base-Base interactions energy: -39.259 where: short stacking energy: -35.694 Base-Backbone interact. energy: -0.068 local terms energy: -51.918661 where: bonds (distance) C4'-P energy: -11.606 bonds (distance) P-C4' energy: -14.803 flat angles C4'-P-C4' energy: -15.992 flat angles P-C4'-P energy: -5.341 tors. eta vs tors. theta energy: -4.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 464 Temperature: 1.200000 Total energy: -90.404399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.404399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.404399 (E_RNA) where: Base-Base interactions energy: -33.889 where: short stacking energy: -30.037 Base-Backbone interact. energy: -0.131 local terms energy: -56.384111 where: bonds (distance) C4'-P energy: -17.221 bonds (distance) P-C4' energy: -14.142 flat angles C4'-P-C4' energy: -13.517 flat angles P-C4'-P energy: -6.174 tors. eta vs tors. theta energy: -5.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 464 Temperature: 1.250000 Total energy: -90.922103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.922103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.922103 (E_RNA) where: Base-Base interactions energy: -40.865 where: short stacking energy: -33.803 Base-Backbone interact. energy: -0.200 local terms energy: -49.857165 where: bonds (distance) C4'-P energy: -11.933 bonds (distance) P-C4' energy: -15.998 flat angles C4'-P-C4' energy: -13.325 flat angles P-C4'-P energy: -6.046 tors. eta vs tors. theta energy: -2.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 464 Temperature: 1.300000 Total energy: -79.458252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.458252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.458252 (E_RNA) where: Base-Base interactions energy: -25.610 where: short stacking energy: -25.610 Base-Backbone interact. energy: -0.253 local terms energy: -53.595246 where: bonds (distance) C4'-P energy: -12.140 bonds (distance) P-C4' energy: -17.041 flat angles C4'-P-C4' energy: -11.420 flat angles P-C4'-P energy: -11.151 tors. eta vs tors. theta energy: -1.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 464 Temperature: 1.350000 Total energy: -81.008690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.008690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.008690 (E_RNA) where: Base-Base interactions energy: -32.145 where: short stacking energy: -14.366 Base-Backbone interact. energy: -0.458 local terms energy: -48.405476 where: bonds (distance) C4'-P energy: -15.817 bonds (distance) P-C4' energy: -15.677 flat angles C4'-P-C4' energy: -12.248 flat angles P-C4'-P energy: -6.264 tors. eta vs tors. theta energy: 1.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 465 Temperature: 0.900000 Total energy: -194.089744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.089744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.089744 (E_RNA) where: Base-Base interactions energy: -116.543 where: short stacking energy: -72.507 Base-Backbone interact. energy: -0.003 local terms energy: -77.543452 where: bonds (distance) C4'-P energy: -17.141 bonds (distance) P-C4' energy: -13.215 flat angles C4'-P-C4' energy: -15.860 flat angles P-C4'-P energy: -11.587 tors. eta vs tors. theta energy: -19.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 465 Temperature: 0.950000 Total energy: -158.065668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.065668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.065668 (E_RNA) where: Base-Base interactions energy: -92.041 where: short stacking energy: -47.426 Base-Backbone interact. energy: -0.181 local terms energy: -65.843275 where: bonds (distance) C4'-P energy: -15.514 bonds (distance) P-C4' energy: -16.361 flat angles C4'-P-C4' energy: -15.133 flat angles P-C4'-P energy: -3.916 tors. eta vs tors. theta energy: -14.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 465 Temperature: 1.000000 Total energy: -161.005392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.005392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.005392 (E_RNA) where: Base-Base interactions energy: -89.764 where: short stacking energy: -52.209 Base-Backbone interact. energy: -0.000 local terms energy: -71.241343 where: bonds (distance) C4'-P energy: -14.832 bonds (distance) P-C4' energy: -16.620 flat angles C4'-P-C4' energy: -14.061 flat angles P-C4'-P energy: -7.799 tors. eta vs tors. theta energy: -17.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 465 Temperature: 1.050000 Total energy: -108.242474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.242474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.242474 (E_RNA) where: Base-Base interactions energy: -46.089 where: short stacking energy: -41.503 Base-Backbone interact. energy: -1.480 local terms energy: -60.673660 where: bonds (distance) C4'-P energy: -13.135 bonds (distance) P-C4' energy: -13.979 flat angles C4'-P-C4' energy: -14.192 flat angles P-C4'-P energy: -11.336 tors. eta vs tors. theta energy: -8.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 465 Temperature: 1.100000 Total energy: -108.175046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.175046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.175046 (E_RNA) where: Base-Base interactions energy: -55.974 where: short stacking energy: -35.454 Base-Backbone interact. energy: -0.180 local terms energy: -52.020953 where: bonds (distance) C4'-P energy: -16.099 bonds (distance) P-C4' energy: -13.130 flat angles C4'-P-C4' energy: -14.748 flat angles P-C4'-P energy: -3.658 tors. eta vs tors. theta energy: -4.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 465 Temperature: 1.150000 Total energy: -84.606054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.606054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.606054 (E_RNA) where: Base-Base interactions energy: -32.403 where: short stacking energy: -32.278 Base-Backbone interact. energy: -0.082 local terms energy: -52.120548 where: bonds (distance) C4'-P energy: -15.677 bonds (distance) P-C4' energy: -14.360 flat angles C4'-P-C4' energy: -11.300 flat angles P-C4'-P energy: -8.047 tors. eta vs tors. theta energy: -2.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 465 Temperature: 1.200000 Total energy: -99.587596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.587596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.587596 (E_RNA) where: Base-Base interactions energy: -42.343 where: short stacking energy: -35.954 Base-Backbone interact. energy: -0.486 local terms energy: -56.758706 where: bonds (distance) C4'-P energy: -15.344 bonds (distance) P-C4' energy: -16.246 flat angles C4'-P-C4' energy: -14.791 flat angles P-C4'-P energy: -6.834 tors. eta vs tors. theta energy: -3.544 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: 3 ===================================== Write number: 465 Temperature: 1.250000 Total energy: -78.627942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.627942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.627942 (E_RNA) where: Base-Base interactions energy: -37.020 where: short stacking energy: -32.774 Base-Backbone interact. energy: -0.066 local terms energy: -41.541505 where: bonds (distance) C4'-P energy: -5.758 bonds (distance) P-C4' energy: -16.079 flat angles C4'-P-C4' energy: -9.373 flat angles P-C4'-P energy: -5.823 tors. eta vs tors. theta energy: -4.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 465 Temperature: 1.300000 Total energy: -79.191196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.191196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.191196 (E_RNA) where: Base-Base interactions energy: -28.339 where: short stacking energy: -26.270 Base-Backbone interact. energy: -0.249 local terms energy: -50.602950 where: bonds (distance) C4'-P energy: -11.689 bonds (distance) P-C4' energy: -13.847 flat angles C4'-P-C4' energy: -11.781 flat angles P-C4'-P energy: -9.637 tors. eta vs tors. theta energy: -3.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 465 Temperature: 1.350000 Total energy: -81.812743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.812743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.812743 (E_RNA) where: Base-Base interactions energy: -28.744 where: short stacking energy: -27.493 Base-Backbone interact. energy: -0.082 local terms energy: -52.986802 where: bonds (distance) C4'-P energy: -9.933 bonds (distance) P-C4' energy: -17.292 flat angles C4'-P-C4' energy: -11.098 flat angles P-C4'-P energy: -10.813 tors. eta vs tors. theta energy: -3.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 466 Temperature: 0.900000 Total energy: -200.892633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.892633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.892633 (E_RNA) where: Base-Base interactions energy: -119.016 where: short stacking energy: -71.122 Base-Backbone interact. energy: -0.747 local terms energy: -81.129632 where: bonds (distance) C4'-P energy: -12.059 bonds (distance) P-C4' energy: -17.104 flat angles C4'-P-C4' energy: -16.775 flat angles P-C4'-P energy: -13.731 tors. eta vs tors. theta energy: -21.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 466 Temperature: 0.950000 Total energy: -161.017704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.017704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.017704 (E_RNA) where: Base-Base interactions energy: -87.215 where: short stacking energy: -57.593 Base-Backbone interact. energy: 0.714 local terms energy: -74.516559 where: bonds (distance) C4'-P energy: -17.547 bonds (distance) P-C4' energy: -17.982 flat angles C4'-P-C4' energy: -16.509 flat angles P-C4'-P energy: -11.050 tors. eta vs tors. theta energy: -11.429 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: -168.681399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.681399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.681399 (E_RNA) where: Base-Base interactions energy: -102.941 where: short stacking energy: -62.235 Base-Backbone interact. energy: -0.061 local terms energy: -65.679549 where: bonds (distance) C4'-P energy: -14.824 bonds (distance) P-C4' energy: -16.180 flat angles C4'-P-C4' energy: -12.195 flat angles P-C4'-P energy: -4.338 tors. eta vs tors. theta energy: -18.143 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: 466 Temperature: 1.050000 Total energy: -134.808642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.808642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.808642 (E_RNA) where: Base-Base interactions energy: -74.749 where: short stacking energy: -46.385 Base-Backbone interact. energy: -0.038 local terms energy: -60.021498 where: bonds (distance) C4'-P energy: -9.785 bonds (distance) P-C4' energy: -15.859 flat angles C4'-P-C4' energy: -15.011 flat angles P-C4'-P energy: -14.400 tors. eta vs tors. theta energy: -4.966 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: 5, replica: 4 ===================================== Write number: 466 Temperature: 1.100000 Total energy: -111.959642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.959642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.959642 (E_RNA) where: Base-Base interactions energy: -54.089 where: short stacking energy: -38.422 Base-Backbone interact. energy: -0.019 local terms energy: -57.851714 where: bonds (distance) C4'-P energy: -11.511 bonds (distance) P-C4' energy: -16.335 flat angles C4'-P-C4' energy: -10.705 flat angles P-C4'-P energy: -7.054 tors. eta vs tors. theta energy: -12.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 466 Temperature: 1.150000 Total energy: -110.001278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.001278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.001278 (E_RNA) where: Base-Base interactions energy: -57.089 where: short stacking energy: -32.046 Base-Backbone interact. energy: -0.213 local terms energy: -52.698433 where: bonds (distance) C4'-P energy: -13.721 bonds (distance) P-C4' energy: -12.952 flat angles C4'-P-C4' energy: -13.970 flat angles P-C4'-P energy: -10.147 tors. eta vs tors. theta energy: -1.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 466 Temperature: 1.200000 Total energy: -102.713016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.713016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.713016 (E_RNA) where: Base-Base interactions energy: -52.475 where: short stacking energy: -38.444 Base-Backbone interact. energy: -0.223 local terms energy: -50.014673 where: bonds (distance) C4'-P energy: -12.035 bonds (distance) P-C4' energy: -7.531 flat angles C4'-P-C4' energy: -17.370 flat angles P-C4'-P energy: -6.992 tors. eta vs tors. theta energy: -6.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 466 Temperature: 1.250000 Total energy: -95.636074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.636074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.636074 (E_RNA) where: Base-Base interactions energy: -37.129 where: short stacking energy: -32.029 Base-Backbone interact. energy: 2.282 local terms energy: -60.789283 where: bonds (distance) C4'-P energy: -14.318 bonds (distance) P-C4' energy: -16.442 flat angles C4'-P-C4' energy: -13.119 flat angles P-C4'-P energy: -11.782 tors. eta vs tors. theta energy: -5.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 466 Temperature: 1.300000 Total energy: -88.497389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.497389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.497389 (E_RNA) where: Base-Base interactions energy: -38.679 where: short stacking energy: -38.679 Base-Backbone interact. energy: -0.181 local terms energy: -49.636701 where: bonds (distance) C4'-P energy: -12.362 bonds (distance) P-C4' energy: -11.593 flat angles C4'-P-C4' energy: -11.899 flat angles P-C4'-P energy: -9.059 tors. eta vs tors. theta energy: -4.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 466 Temperature: 1.350000 Total energy: -71.202787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.202787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.202787 (E_RNA) where: Base-Base interactions energy: -24.211 where: short stacking energy: -20.556 Base-Backbone interact. energy: 1.168 local terms energy: -48.159126 where: bonds (distance) C4'-P energy: -13.043 bonds (distance) P-C4' energy: -12.634 flat angles C4'-P-C4' energy: -12.879 flat angles P-C4'-P energy: -8.651 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: 2 ===================================== Write number: 467 Temperature: 0.900000 Total energy: -192.394297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.394297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.394297 (E_RNA) where: Base-Base interactions energy: -123.873 where: short stacking energy: -65.677 Base-Backbone interact. energy: -0.101 local terms energy: -68.420174 where: bonds (distance) C4'-P energy: -15.582 bonds (distance) P-C4' energy: -12.896 flat angles C4'-P-C4' energy: -15.981 flat angles P-C4'-P energy: -6.423 tors. eta vs tors. theta energy: -17.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 467 Temperature: 0.950000 Total energy: -175.078661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.078661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.078661 (E_RNA) where: Base-Base interactions energy: -107.330 where: short stacking energy: -64.774 Base-Backbone interact. energy: 2.338 local terms energy: -70.087084 where: bonds (distance) C4'-P energy: -13.187 bonds (distance) P-C4' energy: -15.230 flat angles C4'-P-C4' energy: -17.669 flat angles P-C4'-P energy: -10.673 tors. eta vs tors. theta energy: -13.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 467 Temperature: 1.000000 Total energy: -153.250024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.250024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.250024 (E_RNA) where: Base-Base interactions energy: -85.080 where: short stacking energy: -60.146 Base-Backbone interact. energy: 0.157 local terms energy: -68.327369 where: bonds (distance) C4'-P energy: -14.272 bonds (distance) P-C4' energy: -14.736 flat angles C4'-P-C4' energy: -11.227 flat angles P-C4'-P energy: -9.971 tors. eta vs tors. theta energy: -18.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 467 Temperature: 1.050000 Total energy: -121.337663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.337663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.337663 (E_RNA) where: Base-Base interactions energy: -53.520 where: short stacking energy: -46.570 Base-Backbone interact. energy: -0.833 local terms energy: -66.984855 where: bonds (distance) C4'-P energy: -16.294 bonds (distance) P-C4' energy: -14.265 flat angles C4'-P-C4' energy: -15.104 flat angles P-C4'-P energy: -10.801 tors. eta vs tors. theta energy: -10.522 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: 5, replica: 6 ===================================== Write number: 467 Temperature: 1.100000 Total energy: -108.772548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.772548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.772548 (E_RNA) where: Base-Base interactions energy: -55.002 where: short stacking energy: -42.834 Base-Backbone interact. energy: 0.912 local terms energy: -54.683090 where: bonds (distance) C4'-P energy: -12.161 bonds (distance) P-C4' energy: -14.864 flat angles C4'-P-C4' energy: -15.005 flat angles P-C4'-P energy: -7.759 tors. eta vs tors. theta energy: -4.893 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: 3 ===================================== Write number: 467 Temperature: 1.150000 Total energy: -96.646771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.646771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.646771 (E_RNA) where: Base-Base interactions energy: -41.087 where: short stacking energy: -27.281 Base-Backbone interact. energy: 0.241 local terms energy: -55.800532 where: bonds (distance) C4'-P energy: -16.955 bonds (distance) P-C4' energy: -8.956 flat angles C4'-P-C4' energy: -14.524 flat angles P-C4'-P energy: -10.947 tors. eta vs tors. theta energy: -4.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 467 Temperature: 1.200000 Total energy: -91.402527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.402527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.402527 (E_RNA) where: Base-Base interactions energy: -43.986 where: short stacking energy: -43.986 Base-Backbone interact. energy: -0.023 local terms energy: -47.392907 where: bonds (distance) C4'-P energy: -13.792 bonds (distance) P-C4' energy: -7.369 flat angles C4'-P-C4' energy: -13.819 flat angles P-C4'-P energy: -7.328 tors. eta vs tors. theta energy: -5.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 467 Temperature: 1.250000 Total energy: -91.420986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.420986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.420986 (E_RNA) where: Base-Base interactions energy: -28.705 where: short stacking energy: -26.925 Base-Backbone interact. energy: -1.011 local terms energy: -61.704581 where: bonds (distance) C4'-P energy: -13.812 bonds (distance) P-C4' energy: -16.111 flat angles C4'-P-C4' energy: -14.620 flat angles P-C4'-P energy: -13.644 tors. eta vs tors. theta energy: -3.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 467 Temperature: 1.300000 Total energy: -75.863188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.863188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.863188 (E_RNA) where: Base-Base interactions energy: -29.602 where: short stacking energy: -26.773 Base-Backbone interact. energy: -0.315 local terms energy: -45.946300 where: bonds (distance) C4'-P energy: -13.097 bonds (distance) P-C4' energy: -13.293 flat angles C4'-P-C4' energy: -10.980 flat angles P-C4'-P energy: -4.971 tors. eta vs tors. theta energy: -3.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 467 Temperature: 1.350000 Total energy: -70.658176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -70.658176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -70.658176 (E_RNA) where: Base-Base interactions energy: -25.162 where: short stacking energy: -25.162 Base-Backbone interact. energy: 0.424 local terms energy: -45.919786 where: bonds (distance) C4'-P energy: -8.762 bonds (distance) P-C4' energy: -16.287 flat angles C4'-P-C4' energy: -12.416 flat angles P-C4'-P energy: -5.473 tors. eta vs tors. theta energy: -2.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 468 Temperature: 0.900000 Total energy: -199.301334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.301334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.301334 (E_RNA) where: Base-Base interactions energy: -124.017 where: short stacking energy: -75.050 Base-Backbone interact. energy: -0.098 local terms energy: -75.186689 where: bonds (distance) C4'-P energy: -14.330 bonds (distance) P-C4' energy: -15.473 flat angles C4'-P-C4' energy: -12.500 flat angles P-C4'-P energy: -12.508 tors. eta vs tors. theta energy: -20.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 468 Temperature: 0.950000 Total energy: -185.456878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.456878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.456878 (E_RNA) where: Base-Base interactions energy: -113.438 where: short stacking energy: -64.549 Base-Backbone interact. energy: -0.010 local terms energy: -72.009400 where: bonds (distance) C4'-P energy: -16.885 bonds (distance) P-C4' energy: -16.005 flat angles C4'-P-C4' energy: -14.466 flat angles P-C4'-P energy: -10.358 tors. eta vs tors. theta energy: -14.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 468 Temperature: 1.000000 Total energy: -143.497685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.497685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.497685 (E_RNA) where: Base-Base interactions energy: -78.675 where: short stacking energy: -48.696 Base-Backbone interact. energy: -0.287 local terms energy: -64.535654 where: bonds (distance) C4'-P energy: -15.229 bonds (distance) P-C4' energy: -15.023 flat angles C4'-P-C4' energy: -12.398 flat angles P-C4'-P energy: -13.454 tors. eta vs tors. theta energy: -8.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 468 Temperature: 1.050000 Total energy: -132.018173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.018173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.018173 (E_RNA) where: Base-Base interactions energy: -68.282 where: short stacking energy: -50.739 Base-Backbone interact. energy: -0.062 local terms energy: -63.674723 where: bonds (distance) C4'-P energy: -14.454 bonds (distance) P-C4' energy: -11.356 flat angles C4'-P-C4' energy: -18.394 flat angles P-C4'-P energy: -10.050 tors. eta vs tors. theta energy: -9.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 468 Temperature: 1.100000 Total energy: -102.517746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.517746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.517746 (E_RNA) where: Base-Base interactions energy: -38.918 where: short stacking energy: -36.902 Base-Backbone interact. energy: 0.840 local terms energy: -64.439771 where: bonds (distance) C4'-P energy: -15.792 bonds (distance) P-C4' energy: -17.886 flat angles C4'-P-C4' energy: -13.666 flat angles P-C4'-P energy: -8.801 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: 6, replica: 6 ===================================== Write number: 468 Temperature: 1.150000 Total energy: -107.643396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.643396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.643396 (E_RNA) where: Base-Base interactions energy: -42.922 where: short stacking energy: -42.438 Base-Backbone interact. energy: 1.417 local terms energy: -66.137818 where: bonds (distance) C4'-P energy: -13.814 bonds (distance) P-C4' energy: -15.914 flat angles C4'-P-C4' energy: -15.118 flat angles P-C4'-P energy: -9.959 tors. eta vs tors. theta energy: -11.332 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: 1 ===================================== Write number: 468 Temperature: 1.200000 Total energy: -79.775749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.775749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.775749 (E_RNA) where: Base-Base interactions energy: -28.400 where: short stacking energy: -28.400 Base-Backbone interact. energy: -0.086 local terms energy: -51.289223 where: bonds (distance) C4'-P energy: -14.193 bonds (distance) P-C4' energy: -15.373 flat angles C4'-P-C4' energy: -13.698 flat angles P-C4'-P energy: -6.432 tors. eta vs tors. theta energy: -1.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 468 Temperature: 1.250000 Total energy: -91.732072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.732072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.732072 (E_RNA) where: Base-Base interactions energy: -39.123 where: short stacking energy: -32.267 Base-Backbone interact. energy: -0.073 local terms energy: -52.535974 where: bonds (distance) C4'-P energy: -14.352 bonds (distance) P-C4' energy: -13.833 flat angles C4'-P-C4' energy: -15.084 flat angles P-C4'-P energy: -6.548 tors. eta vs tors. theta energy: -2.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 468 Temperature: 1.300000 Total energy: -83.821370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.821370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.821370 (E_RNA) where: Base-Base interactions energy: -36.850 where: short stacking energy: -26.078 Base-Backbone interact. energy: 1.544 local terms energy: -48.515063 where: bonds (distance) C4'-P energy: -11.053 bonds (distance) P-C4' energy: -16.909 flat angles C4'-P-C4' energy: -10.958 flat angles P-C4'-P energy: -6.765 tors. eta vs tors. theta energy: -2.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 468 Temperature: 1.350000 Total energy: -85.390214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.390214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.390214 (E_RNA) where: Base-Base interactions energy: -38.946 where: short stacking energy: -38.946 Base-Backbone interact. energy: -0.050 local terms energy: -46.393423 where: bonds (distance) C4'-P energy: -10.363 bonds (distance) P-C4' energy: -8.599 flat angles C4'-P-C4' energy: -12.370 flat angles P-C4'-P energy: -9.395 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: 1, replica: 2 ===================================== Write number: 469 Temperature: 0.900000 Total energy: -193.029386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.029386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.029386 (E_RNA) where: Base-Base interactions energy: -118.614 where: short stacking energy: -59.992 Base-Backbone interact. energy: -0.041 local terms energy: -74.374043 where: bonds (distance) C4'-P energy: -14.708 bonds (distance) P-C4' energy: -16.244 flat angles C4'-P-C4' energy: -11.972 flat angles P-C4'-P energy: -13.586 tors. eta vs tors. theta energy: -17.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 469 Temperature: 0.950000 Total energy: -178.480238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.480238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.480238 (E_RNA) where: Base-Base interactions energy: -104.983 where: short stacking energy: -53.061 Base-Backbone interact. energy: -0.042 local terms energy: -73.455284 where: bonds (distance) C4'-P energy: -13.760 bonds (distance) P-C4' energy: -17.985 flat angles C4'-P-C4' energy: -15.714 flat angles P-C4'-P energy: -11.135 tors. eta vs tors. theta energy: -14.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 469 Temperature: 1.000000 Total energy: -145.288651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.288651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.288651 (E_RNA) where: Base-Base interactions energy: -84.096 where: short stacking energy: -46.952 Base-Backbone interact. energy: -0.026 local terms energy: -61.166126 where: bonds (distance) C4'-P energy: -12.111 bonds (distance) P-C4' energy: -12.310 flat angles C4'-P-C4' energy: -16.529 flat angles P-C4'-P energy: -11.218 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: 4, replica: 4 ===================================== Write number: 469 Temperature: 1.050000 Total energy: -122.482191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.482191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.482191 (E_RNA) where: Base-Base interactions energy: -55.400 where: short stacking energy: -48.447 Base-Backbone interact. energy: -0.097 local terms energy: -66.985296 where: bonds (distance) C4'-P energy: -13.990 bonds (distance) P-C4' energy: -10.055 flat angles C4'-P-C4' energy: -15.850 flat angles P-C4'-P energy: -10.280 tors. eta vs tors. theta energy: -16.810 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: 3 ===================================== Write number: 469 Temperature: 1.100000 Total energy: -87.993131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.993131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.993131 (E_RNA) where: Base-Base interactions energy: -34.551 where: short stacking energy: -34.551 Base-Backbone interact. energy: -0.030 local terms energy: -53.412930 where: bonds (distance) C4'-P energy: -14.204 bonds (distance) P-C4' energy: -16.026 flat angles C4'-P-C4' energy: -13.317 flat angles P-C4'-P energy: -5.933 tors. eta vs tors. theta energy: -3.933 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: 6, replica: 1 ===================================== Write number: 469 Temperature: 1.150000 Total energy: -99.291615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.291615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.291615 (E_RNA) where: Base-Base interactions energy: -50.482 where: short stacking energy: -31.420 Base-Backbone interact. energy: 0.316 local terms energy: -49.125250 where: bonds (distance) C4'-P energy: -13.659 bonds (distance) P-C4' energy: -15.309 flat angles C4'-P-C4' energy: -7.291 flat angles P-C4'-P energy: -8.998 tors. eta vs tors. theta energy: -3.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 469 Temperature: 1.200000 Total energy: -82.939596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.939596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.939596 (E_RNA) where: Base-Base interactions energy: -31.032 where: short stacking energy: -24.653 Base-Backbone interact. energy: -0.140 local terms energy: -51.767254 where: bonds (distance) C4'-P energy: -14.165 bonds (distance) P-C4' energy: -15.547 flat angles C4'-P-C4' energy: -12.255 flat angles P-C4'-P energy: -8.389 tors. eta vs tors. theta energy: -1.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 469 Temperature: 1.250000 Total energy: -75.768037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.768037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.768037 (E_RNA) where: Base-Base interactions energy: -22.425 where: short stacking energy: -21.053 Base-Backbone interact. energy: -1.185 local terms energy: -52.158429 where: bonds (distance) C4'-P energy: -15.197 bonds (distance) P-C4' energy: -16.087 flat angles C4'-P-C4' energy: -9.920 flat angles P-C4'-P energy: -8.816 tors. eta vs tors. theta energy: -2.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 469 Temperature: 1.300000 Total energy: -81.811739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.811739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.811739 (E_RNA) where: Base-Base interactions energy: -38.508 where: short stacking energy: -30.432 Base-Backbone interact. energy: 0.187 local terms energy: -43.491282 where: bonds (distance) C4'-P energy: -9.697 bonds (distance) P-C4' energy: -14.315 flat angles C4'-P-C4' energy: -7.683 flat angles P-C4'-P energy: -8.629 tors. eta vs tors. theta energy: -3.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 469 Temperature: 1.350000 Total energy: -73.389464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.389464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.389464 (E_RNA) where: Base-Base interactions energy: -31.536 where: short stacking energy: -17.969 Base-Backbone interact. energy: -0.757 local terms energy: -41.097062 where: bonds (distance) C4'-P energy: -6.300 bonds (distance) P-C4' energy: -12.451 flat angles C4'-P-C4' energy: -14.064 flat angles P-C4'-P energy: -9.522 tors. eta vs tors. theta energy: 1.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 470 Temperature: 0.900000 Total energy: -199.213744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.213744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.213744 (E_RNA) where: Base-Base interactions energy: -121.348 where: short stacking energy: -73.722 Base-Backbone interact. energy: -0.610 local terms energy: -77.255447 where: bonds (distance) C4'-P energy: -14.050 bonds (distance) P-C4' energy: -15.207 flat angles C4'-P-C4' energy: -18.081 flat angles P-C4'-P energy: -10.697 tors. eta vs tors. theta energy: -19.220 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: 2, replica: 9 ===================================== Write number: 470 Temperature: 0.950000 Total energy: -168.126528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.126528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.126528 (E_RNA) where: Base-Base interactions energy: -105.937 where: short stacking energy: -50.635 Base-Backbone interact. energy: -0.505 local terms energy: -61.685086 where: bonds (distance) C4'-P energy: -12.710 bonds (distance) P-C4' energy: -13.447 flat angles C4'-P-C4' energy: -12.599 flat angles P-C4'-P energy: -10.985 tors. eta vs tors. theta energy: -11.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 470 Temperature: 1.000000 Total energy: -122.950980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.950980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.950980 (E_RNA) where: Base-Base interactions energy: -56.571 where: short stacking energy: -51.300 Base-Backbone interact. energy: -0.038 local terms energy: -66.342174 where: bonds (distance) C4'-P energy: -13.402 bonds (distance) P-C4' energy: -16.124 flat angles C4'-P-C4' energy: -11.444 flat angles P-C4'-P energy: -12.212 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: 4, replica: 5 ===================================== Write number: 470 Temperature: 1.050000 Total energy: -145.935582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.935582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.935582 (E_RNA) where: Base-Base interactions energy: -81.439 where: short stacking energy: -54.070 Base-Backbone interact. energy: -0.466 local terms energy: -64.030994 where: bonds (distance) C4'-P energy: -7.101 bonds (distance) P-C4' energy: -16.364 flat angles C4'-P-C4' energy: -15.739 flat angles P-C4'-P energy: -11.409 tors. eta vs tors. theta energy: -13.418 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: 470 Temperature: 1.100000 Total energy: -101.333146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.333146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.333146 (E_RNA) where: Base-Base interactions energy: -48.243 where: short stacking energy: -37.279 Base-Backbone interact. energy: -0.021 local terms energy: -53.069042 where: bonds (distance) C4'-P energy: -13.129 bonds (distance) P-C4' energy: -13.346 flat angles C4'-P-C4' energy: -11.915 flat angles P-C4'-P energy: -4.759 tors. eta vs tors. theta energy: -9.920 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: 6, replica: 3 ===================================== Write number: 470 Temperature: 1.150000 Total energy: -108.480558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.480558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.480558 (E_RNA) where: Base-Base interactions energy: -53.797 where: short stacking energy: -43.574 Base-Backbone interact. energy: -0.102 local terms energy: -54.581769 where: bonds (distance) C4'-P energy: -12.137 bonds (distance) P-C4' energy: -12.746 flat angles C4'-P-C4' energy: -9.254 flat angles P-C4'-P energy: -11.145 tors. eta vs tors. theta energy: -9.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 470 Temperature: 1.200000 Total energy: -108.963292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.963292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.963292 (E_RNA) where: Base-Base interactions energy: -55.137 where: short stacking energy: -32.122 Base-Backbone interact. energy: -0.538 local terms energy: -53.288174 where: bonds (distance) C4'-P energy: -11.689 bonds (distance) P-C4' energy: -8.755 flat angles C4'-P-C4' energy: -14.560 flat angles P-C4'-P energy: -12.473 tors. eta vs tors. theta energy: -5.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 470 Temperature: 1.250000 Total energy: -86.118628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.118628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.118628 (E_RNA) where: Base-Base interactions energy: -41.158 where: short stacking energy: -35.380 Base-Backbone interact. energy: -0.143 local terms energy: -44.817242 where: bonds (distance) C4'-P energy: -13.258 bonds (distance) P-C4' energy: -13.705 flat angles C4'-P-C4' energy: -7.172 flat angles P-C4'-P energy: -5.137 tors. eta vs tors. theta energy: -5.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 470 Temperature: 1.300000 Total energy: -75.989896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.989896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.989896 (E_RNA) where: Base-Base interactions energy: -34.378 where: short stacking energy: -16.712 Base-Backbone interact. energy: -0.217 local terms energy: -41.395537 where: bonds (distance) C4'-P energy: -8.948 bonds (distance) P-C4' energy: -18.448 flat angles C4'-P-C4' energy: -9.339 flat angles P-C4'-P energy: -2.792 tors. eta vs tors. theta energy: -1.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 470 Temperature: 1.350000 Total energy: -73.549716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.549716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.549716 (E_RNA) where: Base-Base interactions energy: -35.319 where: short stacking energy: -21.324 Base-Backbone interact. energy: -0.132 local terms energy: -38.098564 where: bonds (distance) C4'-P energy: -10.285 bonds (distance) P-C4' energy: -13.054 flat angles C4'-P-C4' energy: -12.750 flat angles P-C4'-P energy: -1.778 tors. eta vs tors. theta energy: -0.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 471 Temperature: 0.900000 Total energy: -192.052677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.052677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.052677 (E_RNA) where: Base-Base interactions energy: -112.499 where: short stacking energy: -57.729 Base-Backbone interact. energy: -0.123 local terms energy: -79.431153 where: bonds (distance) C4'-P energy: -15.734 bonds (distance) P-C4' energy: -18.072 flat angles C4'-P-C4' energy: -18.246 flat angles P-C4'-P energy: -14.018 tors. eta vs tors. theta energy: -13.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 471 Temperature: 0.950000 Total energy: -180.903334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.903334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.903334 (E_RNA) where: Base-Base interactions energy: -106.519 where: short stacking energy: -63.731 Base-Backbone interact. energy: -0.094 local terms energy: -74.290546 where: bonds (distance) C4'-P energy: -17.506 bonds (distance) P-C4' energy: -15.015 flat angles C4'-P-C4' energy: -14.400 flat angles P-C4'-P energy: -9.924 tors. eta vs tors. theta energy: -17.445 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: 4 ===================================== Write number: 471 Temperature: 1.000000 Total energy: -108.748168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.748168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.748168 (E_RNA) where: Base-Base interactions energy: -49.995 where: short stacking energy: -33.623 Base-Backbone interact. energy: -0.069 local terms energy: -58.684008 where: bonds (distance) C4'-P energy: -13.465 bonds (distance) P-C4' energy: -16.963 flat angles C4'-P-C4' energy: -10.319 flat angles P-C4'-P energy: -8.971 tors. eta vs tors. theta energy: -8.965 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: 5 ===================================== Write number: 471 Temperature: 1.050000 Total energy: -141.596850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.596850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.596850 (E_RNA) where: Base-Base interactions energy: -77.474 where: short stacking energy: -40.810 Base-Backbone interact. energy: -0.332 local terms energy: -63.791443 where: bonds (distance) C4'-P energy: -14.864 bonds (distance) P-C4' energy: -13.560 flat angles C4'-P-C4' energy: -14.593 flat angles P-C4'-P energy: -6.941 tors. eta vs tors. theta energy: -13.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 471 Temperature: 1.100000 Total energy: -112.555662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.555662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.555662 (E_RNA) where: Base-Base interactions energy: -50.254 where: short stacking energy: -46.713 Base-Backbone interact. energy: -0.114 local terms energy: -62.187074 where: bonds (distance) C4'-P energy: -13.018 bonds (distance) P-C4' energy: -12.759 flat angles C4'-P-C4' energy: -15.356 flat angles P-C4'-P energy: -9.132 tors. eta vs tors. theta energy: -11.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 471 Temperature: 1.150000 Total energy: -97.915559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.915559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.915559 (E_RNA) where: Base-Base interactions energy: -41.916 where: short stacking energy: -33.767 Base-Backbone interact. energy: -0.453 local terms energy: -55.546534 where: bonds (distance) C4'-P energy: -12.976 bonds (distance) P-C4' energy: -18.004 flat angles C4'-P-C4' energy: -13.791 flat angles P-C4'-P energy: -6.613 tors. eta vs tors. theta energy: -4.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 471 Temperature: 1.200000 Total energy: -89.734186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.734186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.734186 (E_RNA) where: Base-Base interactions energy: -42.355 where: short stacking energy: -42.355 Base-Backbone interact. energy: -0.098 local terms energy: -47.281131 where: bonds (distance) C4'-P energy: -9.218 bonds (distance) P-C4' energy: -10.983 flat angles C4'-P-C4' energy: -9.954 flat angles P-C4'-P energy: -10.223 tors. eta vs tors. theta energy: -6.903 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: 8 ===================================== Write number: 471 Temperature: 1.250000 Total energy: -87.571261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.571261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.571261 (E_RNA) where: Base-Base interactions energy: -35.700 where: short stacking energy: -24.152 Base-Backbone interact. energy: -0.089 local terms energy: -51.782042 where: bonds (distance) C4'-P energy: -10.353 bonds (distance) P-C4' energy: -16.655 flat angles C4'-P-C4' energy: -15.849 flat angles P-C4'-P energy: -7.733 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: 9, replica: 6 ===================================== Write number: 471 Temperature: 1.300000 Total energy: -83.154362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.154362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.154362 (E_RNA) where: Base-Base interactions energy: -36.164 where: short stacking energy: -33.594 Base-Backbone interact. energy: 1.611 local terms energy: -48.601176 where: bonds (distance) C4'-P energy: -12.587 bonds (distance) P-C4' energy: -11.917 flat angles C4'-P-C4' energy: -9.916 flat angles P-C4'-P energy: -7.790 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: 10, replica: 10 ===================================== Write number: 471 Temperature: 1.350000 Total energy: -83.798359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.798359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.798359 (E_RNA) where: Base-Base interactions energy: -24.824 where: short stacking energy: -24.824 Base-Backbone interact. energy: 1.157 local terms energy: -60.131964 where: bonds (distance) C4'-P energy: -17.026 bonds (distance) P-C4' energy: -17.187 flat angles C4'-P-C4' energy: -14.969 flat angles P-C4'-P energy: -6.334 tors. eta vs tors. theta energy: -4.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 472 Temperature: 0.900000 Total energy: -194.261834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.261834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.261834 (E_RNA) where: Base-Base interactions energy: -113.318 where: short stacking energy: -74.094 Base-Backbone interact. energy: -0.048 local terms energy: -80.895621 where: bonds (distance) C4'-P energy: -13.138 bonds (distance) P-C4' energy: -16.032 flat angles C4'-P-C4' energy: -15.323 flat angles P-C4'-P energy: -14.459 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: 2 ===================================== Write number: 472 Temperature: 0.950000 Total energy: -182.471429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.471429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.471429 (E_RNA) where: Base-Base interactions energy: -108.023 where: short stacking energy: -63.056 Base-Backbone interact. energy: -0.141 local terms energy: -74.307788 where: bonds (distance) C4'-P energy: -15.319 bonds (distance) P-C4' energy: -14.986 flat angles C4'-P-C4' energy: -15.977 flat angles P-C4'-P energy: -10.770 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: 3, replica: 5 ===================================== Write number: 472 Temperature: 1.000000 Total energy: -135.439499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.439499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.439499 (E_RNA) where: Base-Base interactions energy: -73.799 where: short stacking energy: -37.860 Base-Backbone interact. energy: -0.126 local terms energy: -61.514580 where: bonds (distance) C4'-P energy: -13.644 bonds (distance) P-C4' energy: -12.651 flat angles C4'-P-C4' energy: -12.623 flat angles P-C4'-P energy: -10.339 tors. eta vs tors. theta energy: -12.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 472 Temperature: 1.050000 Total energy: -122.920731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.920731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.920731 (E_RNA) where: Base-Base interactions energy: -64.162 where: short stacking energy: -36.109 Base-Backbone interact. energy: -0.550 local terms energy: -58.208675 where: bonds (distance) C4'-P energy: -16.516 bonds (distance) P-C4' energy: -11.818 flat angles C4'-P-C4' energy: -14.444 flat angles P-C4'-P energy: -9.930 tors. eta vs tors. theta energy: -5.501 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: 5, replica: 7 ===================================== Write number: 472 Temperature: 1.100000 Total energy: -92.163617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.163617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.163617 (E_RNA) where: Base-Base interactions energy: -39.255 where: short stacking energy: -32.833 Base-Backbone interact. energy: -0.264 local terms energy: -52.644440 where: bonds (distance) C4'-P energy: -6.810 bonds (distance) P-C4' energy: -16.713 flat angles C4'-P-C4' energy: -13.610 flat angles P-C4'-P energy: -10.988 tors. eta vs tors. theta energy: -4.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 472 Temperature: 1.150000 Total energy: -95.705342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.705342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.705342 (E_RNA) where: Base-Base interactions energy: -36.756 where: short stacking energy: -34.527 Base-Backbone interact. energy: 0.411 local terms energy: -59.360459 where: bonds (distance) C4'-P energy: -14.269 bonds (distance) P-C4' energy: -17.485 flat angles C4'-P-C4' energy: -14.592 flat angles P-C4'-P energy: -6.718 tors. eta vs tors. theta energy: -6.297 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: 472 Temperature: 1.200000 Total energy: -105.923919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.923919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.923919 (E_RNA) where: Base-Base interactions energy: -50.935 where: short stacking energy: -36.576 Base-Backbone interact. energy: -0.412 local terms energy: -54.577379 where: bonds (distance) C4'-P energy: -15.519 bonds (distance) P-C4' energy: -12.416 flat angles C4'-P-C4' energy: -11.880 flat angles P-C4'-P energy: -7.696 tors. eta vs tors. theta energy: -7.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 472 Temperature: 1.250000 Total energy: -93.353885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.353885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.353885 (E_RNA) where: Base-Base interactions energy: -39.781 where: short stacking energy: -39.519 Base-Backbone interact. energy: -0.039 local terms energy: -53.533942 where: bonds (distance) C4'-P energy: -9.942 bonds (distance) P-C4' energy: -15.271 flat angles C4'-P-C4' energy: -11.465 flat angles P-C4'-P energy: -9.582 tors. eta vs tors. theta energy: -7.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 472 Temperature: 1.300000 Total energy: -79.199698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.199698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.199698 (E_RNA) where: Base-Base interactions energy: -31.354 where: short stacking energy: -30.041 Base-Backbone interact. energy: -0.223 local terms energy: -47.622896 where: bonds (distance) C4'-P energy: -11.734 bonds (distance) P-C4' energy: -15.512 flat angles C4'-P-C4' energy: -14.847 flat angles P-C4'-P energy: -1.775 tors. eta vs tors. theta energy: -3.755 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: 6 ===================================== Write number: 472 Temperature: 1.350000 Total energy: -78.707772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.707772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.707772 (E_RNA) where: Base-Base interactions energy: -30.518 where: short stacking energy: -30.037 Base-Backbone interact. energy: -0.231 local terms energy: -47.958384 where: bonds (distance) C4'-P energy: -8.518 bonds (distance) P-C4' energy: -16.840 flat angles C4'-P-C4' energy: -10.769 flat angles P-C4'-P energy: -11.788 tors. eta vs tors. theta energy: -0.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 473 Temperature: 0.900000 Total energy: -194.119323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.119323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.119323 (E_RNA) where: Base-Base interactions energy: -114.209 where: short stacking energy: -64.274 Base-Backbone interact. energy: -0.089 local terms energy: -79.821370 where: bonds (distance) C4'-P energy: -14.466 bonds (distance) P-C4' energy: -17.355 flat angles C4'-P-C4' energy: -16.820 flat angles P-C4'-P energy: -11.917 tors. eta vs tors. theta energy: -19.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 473 Temperature: 0.950000 Total energy: -191.505085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.505085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.505085 (E_RNA) where: Base-Base interactions energy: -116.619 where: short stacking energy: -74.501 Base-Backbone interact. energy: -0.059 local terms energy: -74.826604 where: bonds (distance) C4'-P energy: -14.586 bonds (distance) P-C4' energy: -15.469 flat angles C4'-P-C4' energy: -15.877 flat angles P-C4'-P energy: -10.284 tors. eta vs tors. theta energy: -18.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 473 Temperature: 1.000000 Total energy: -131.254979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.254979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.254979 (E_RNA) where: Base-Base interactions energy: -69.660 where: short stacking energy: -40.186 Base-Backbone interact. energy: -0.165 local terms energy: -61.429904 where: bonds (distance) C4'-P energy: -12.644 bonds (distance) P-C4' energy: -15.318 flat angles C4'-P-C4' energy: -15.213 flat angles P-C4'-P energy: -10.363 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: 4, replica: 4 ===================================== Write number: 473 Temperature: 1.050000 Total energy: -121.929940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.929940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.929940 (E_RNA) where: Base-Base interactions energy: -69.556 where: short stacking energy: -28.143 Base-Backbone interact. energy: -0.416 local terms energy: -51.957790 where: bonds (distance) C4'-P energy: -14.256 bonds (distance) P-C4' energy: -11.088 flat angles C4'-P-C4' energy: -12.865 flat angles P-C4'-P energy: -11.162 tors. eta vs tors. theta energy: -2.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 473 Temperature: 1.100000 Total energy: -104.485842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.485842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.485842 (E_RNA) where: Base-Base interactions energy: -42.859 where: short stacking energy: -38.883 Base-Backbone interact. energy: -0.267 local terms energy: -61.359959 where: bonds (distance) C4'-P energy: -15.824 bonds (distance) P-C4' energy: -15.678 flat angles C4'-P-C4' energy: -12.094 flat angles P-C4'-P energy: -9.738 tors. eta vs tors. theta energy: -8.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 473 Temperature: 1.150000 Total energy: -103.757848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.757848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.757848 (E_RNA) where: Base-Base interactions energy: -43.673 where: short stacking energy: -39.304 Base-Backbone interact. energy: -1.645 local terms energy: -58.440325 where: bonds (distance) C4'-P energy: -15.257 bonds (distance) P-C4' energy: -14.374 flat angles C4'-P-C4' energy: -14.879 flat angles P-C4'-P energy: -8.117 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: 473 Temperature: 1.200000 Total energy: -92.359274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.359274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.359274 (E_RNA) where: Base-Base interactions energy: -44.315 where: short stacking energy: -23.683 Base-Backbone interact. energy: -0.203 local terms energy: -47.841281 where: bonds (distance) C4'-P energy: -12.580 bonds (distance) P-C4' energy: -15.113 flat angles C4'-P-C4' energy: -12.598 flat angles P-C4'-P energy: -5.808 tors. eta vs tors. theta energy: -1.742 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: 8, replica: 10 ===================================== Write number: 473 Temperature: 1.250000 Total energy: -88.466136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.466136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.466136 (E_RNA) where: Base-Base interactions energy: -38.568 where: short stacking energy: -24.353 Base-Backbone interact. energy: -0.153 local terms energy: -49.744702 where: bonds (distance) C4'-P energy: -11.813 bonds (distance) P-C4' energy: -12.180 flat angles C4'-P-C4' energy: -13.939 flat angles P-C4'-P energy: -6.827 tors. eta vs tors. theta energy: -4.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 473 Temperature: 1.300000 Total energy: -86.755289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.755289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.755289 (E_RNA) where: Base-Base interactions energy: -31.858 where: short stacking energy: -31.114 Base-Backbone interact. energy: -0.219 local terms energy: -54.678410 where: bonds (distance) C4'-P energy: -13.953 bonds (distance) P-C4' energy: -11.222 flat angles C4'-P-C4' energy: -14.854 flat angles P-C4'-P energy: -11.780 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: 10, replica: 6 ===================================== Write number: 473 Temperature: 1.350000 Total energy: -68.867123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -68.867123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -68.867123 (E_RNA) where: Base-Base interactions energy: -31.469 where: short stacking energy: -22.178 Base-Backbone interact. energy: -0.082 local terms energy: -37.316592 where: bonds (distance) C4'-P energy: -11.424 bonds (distance) P-C4' energy: -14.860 flat angles C4'-P-C4' energy: -7.533 flat angles P-C4'-P energy: -2.991 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: 2 ===================================== Write number: 474 Temperature: 0.900000 Total energy: -203.215683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.215683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.215683 (E_RNA) where: Base-Base interactions energy: -124.472 where: short stacking energy: -58.567 Base-Backbone interact. energy: -0.173 local terms energy: -78.571470 where: bonds (distance) C4'-P energy: -14.683 bonds (distance) P-C4' energy: -17.862 flat angles C4'-P-C4' energy: -17.333 flat angles P-C4'-P energy: -12.121 tors. eta vs tors. theta energy: -16.572 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: 9 ===================================== Write number: 474 Temperature: 0.950000 Total energy: -190.974326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.974326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.974326 (E_RNA) where: Base-Base interactions energy: -122.647 where: short stacking energy: -67.486 Base-Backbone interact. energy: -0.216 local terms energy: -68.111729 where: bonds (distance) C4'-P energy: -13.562 bonds (distance) P-C4' energy: -13.462 flat angles C4'-P-C4' energy: -11.032 flat angles P-C4'-P energy: -11.723 tors. eta vs tors. theta energy: -18.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 474 Temperature: 1.000000 Total energy: -118.677977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.677977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.677977 (E_RNA) where: Base-Base interactions energy: -53.836 where: short stacking energy: -33.992 Base-Backbone interact. energy: 0.198 local terms energy: -65.039478 where: bonds (distance) C4'-P energy: -15.328 bonds (distance) P-C4' energy: -14.564 flat angles C4'-P-C4' energy: -16.939 flat angles P-C4'-P energy: -11.915 tors. eta vs tors. theta energy: -6.293 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: 5 ===================================== Write number: 474 Temperature: 1.050000 Total energy: -110.911053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.911053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.911053 (E_RNA) where: Base-Base interactions energy: -47.280 where: short stacking energy: -45.443 Base-Backbone interact. energy: -0.013 local terms energy: -63.618739 where: bonds (distance) C4'-P energy: -11.462 bonds (distance) P-C4' energy: -11.580 flat angles C4'-P-C4' energy: -16.739 flat angles P-C4'-P energy: -10.118 tors. eta vs tors. theta energy: -13.720 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: 5, replica: 8 ===================================== Write number: 474 Temperature: 1.100000 Total energy: -105.211875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.211875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.211875 (E_RNA) where: Base-Base interactions energy: -52.824 where: short stacking energy: -35.925 Base-Backbone interact. energy: -0.009 local terms energy: -52.378829 where: bonds (distance) C4'-P energy: -9.463 bonds (distance) P-C4' energy: -16.650 flat angles C4'-P-C4' energy: -14.520 flat angles P-C4'-P energy: -7.533 tors. eta vs tors. theta energy: -4.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 474 Temperature: 1.150000 Total energy: -98.181513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.181513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.181513 (E_RNA) where: Base-Base interactions energy: -43.760 where: short stacking energy: -32.581 Base-Backbone interact. energy: -0.804 local terms energy: -53.617690 where: bonds (distance) C4'-P energy: -13.838 bonds (distance) P-C4' energy: -14.985 flat angles C4'-P-C4' energy: -15.455 flat angles P-C4'-P energy: -4.883 tors. eta vs tors. theta energy: -4.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 474 Temperature: 1.200000 Total energy: -95.972414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.972414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.972414 (E_RNA) where: Base-Base interactions energy: -34.150 where: short stacking energy: -33.204 Base-Backbone interact. energy: -0.165 local terms energy: -61.656751 where: bonds (distance) C4'-P energy: -16.326 bonds (distance) P-C4' energy: -16.400 flat angles C4'-P-C4' energy: -13.415 flat angles P-C4'-P energy: -9.223 tors. eta vs tors. theta energy: -6.292 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: 1 ===================================== Write number: 474 Temperature: 1.250000 Total energy: -79.971053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.971053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.971053 (E_RNA) where: Base-Base interactions energy: -29.125 where: short stacking energy: -29.125 Base-Backbone interact. energy: 0.718 local terms energy: -51.564187 where: bonds (distance) C4'-P energy: -12.442 bonds (distance) P-C4' energy: -15.740 flat angles C4'-P-C4' energy: -13.713 flat angles P-C4'-P energy: -7.959 tors. eta vs tors. theta energy: -1.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 474 Temperature: 1.300000 Total energy: -75.554086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.554086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.554086 (E_RNA) where: Base-Base interactions energy: -29.716 where: short stacking energy: -25.431 Base-Backbone interact. energy: -0.106 local terms energy: -45.732580 where: bonds (distance) C4'-P energy: -12.249 bonds (distance) P-C4' energy: -15.881 flat angles C4'-P-C4' energy: -12.715 flat angles P-C4'-P energy: -4.514 tors. eta vs tors. theta energy: -0.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 474 Temperature: 1.350000 Total energy: -81.699305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.699305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.699305 (E_RNA) where: Base-Base interactions energy: -34.390 where: short stacking energy: -29.517 Base-Backbone interact. energy: -0.024 local terms energy: -47.285525 where: bonds (distance) C4'-P energy: -9.934 bonds (distance) P-C4' energy: -14.176 flat angles C4'-P-C4' energy: -14.615 flat angles P-C4'-P energy: -8.071 tors. eta vs tors. theta energy: -0.489 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: 475 Temperature: 0.900000 Total energy: -204.246801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.246801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.246801 (E_RNA) where: Base-Base interactions energy: -132.598 where: short stacking energy: -60.270 Base-Backbone interact. energy: 0.200 local terms energy: -71.848763 where: bonds (distance) C4'-P energy: -15.509 bonds (distance) P-C4' energy: -18.206 flat angles C4'-P-C4' energy: -13.215 flat angles P-C4'-P energy: -10.213 tors. eta vs tors. theta energy: -14.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 475 Temperature: 0.950000 Total energy: -193.354454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.354454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.354454 (E_RNA) where: Base-Base interactions energy: -117.489 where: short stacking energy: -65.565 Base-Backbone interact. energy: 0.550 local terms energy: -76.415407 where: bonds (distance) C4'-P energy: -14.721 bonds (distance) P-C4' energy: -15.916 flat angles C4'-P-C4' energy: -15.058 flat angles P-C4'-P energy: -11.387 tors. eta vs tors. theta energy: -19.334 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: 4 ===================================== Write number: 475 Temperature: 1.000000 Total energy: -127.321149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.321149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.321149 (E_RNA) where: Base-Base interactions energy: -63.404 where: short stacking energy: -49.410 Base-Backbone interact. energy: -0.473 local terms energy: -63.444381 where: bonds (distance) C4'-P energy: -15.623 bonds (distance) P-C4' energy: -14.313 flat angles C4'-P-C4' energy: -14.410 flat angles P-C4'-P energy: -6.335 tors. eta vs tors. theta energy: -12.764 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: 4, replica: 5 ===================================== Write number: 475 Temperature: 1.050000 Total energy: -97.379689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.379689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.379689 (E_RNA) where: Base-Base interactions energy: -41.790 where: short stacking energy: -34.601 Base-Backbone interact. energy: -0.139 local terms energy: -55.450782 where: bonds (distance) C4'-P energy: -14.874 bonds (distance) P-C4' energy: -11.480 flat angles C4'-P-C4' energy: -13.875 flat angles P-C4'-P energy: -10.218 tors. eta vs tors. theta energy: -5.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 475 Temperature: 1.100000 Total energy: -130.710955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.710955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.710955 (E_RNA) where: Base-Base interactions energy: -67.156 where: short stacking energy: -49.230 Base-Backbone interact. energy: -0.187 local terms energy: -63.368494 where: bonds (distance) C4'-P energy: -12.844 bonds (distance) P-C4' energy: -16.311 flat angles C4'-P-C4' energy: -15.625 flat angles P-C4'-P energy: -5.206 tors. eta vs tors. theta energy: -13.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 475 Temperature: 1.150000 Total energy: -101.561222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.561222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.561222 (E_RNA) where: Base-Base interactions energy: -38.864 where: short stacking energy: -38.864 Base-Backbone interact. energy: -0.258 local terms energy: -62.439653 where: bonds (distance) C4'-P energy: -14.756 bonds (distance) P-C4' energy: -13.880 flat angles C4'-P-C4' energy: -14.315 flat angles P-C4'-P energy: -10.857 tors. eta vs tors. theta energy: -8.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 475 Temperature: 1.200000 Total energy: -98.175868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.175868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.175868 (E_RNA) where: Base-Base interactions energy: -51.138 where: short stacking energy: -38.824 Base-Backbone interact. energy: -0.093 local terms energy: -46.944278 where: bonds (distance) C4'-P energy: -10.230 bonds (distance) P-C4' energy: -17.298 flat angles C4'-P-C4' energy: -8.523 flat angles P-C4'-P energy: -3.809 tors. eta vs tors. theta energy: -7.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 475 Temperature: 1.250000 Total energy: -88.221944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.221944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.221944 (E_RNA) where: Base-Base interactions energy: -45.535 where: short stacking energy: -33.618 Base-Backbone interact. energy: -0.661 local terms energy: -42.026758 where: bonds (distance) C4'-P energy: -8.083 bonds (distance) P-C4' energy: -14.001 flat angles C4'-P-C4' energy: -8.120 flat angles P-C4'-P energy: -5.834 tors. eta vs tors. theta energy: -5.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 475 Temperature: 1.300000 Total energy: -76.204939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.204939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.204939 (E_RNA) where: Base-Base interactions energy: -34.818 where: short stacking energy: -25.171 Base-Backbone interact. energy: -0.160 local terms energy: -41.226912 where: bonds (distance) C4'-P energy: -12.613 bonds (distance) P-C4' energy: -13.346 flat angles C4'-P-C4' energy: -6.650 flat angles P-C4'-P energy: -9.968 tors. eta vs tors. theta energy: 1.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 475 Temperature: 1.350000 Total energy: -94.203363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.203363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.203363 (E_RNA) where: Base-Base interactions energy: -44.471 where: short stacking energy: -20.365 Base-Backbone interact. energy: -0.800 local terms energy: -48.932624 where: bonds (distance) C4'-P energy: -15.088 bonds (distance) P-C4' energy: -13.276 flat angles C4'-P-C4' energy: -13.553 flat angles P-C4'-P energy: -4.424 tors. eta vs tors. theta energy: -2.591 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: 1, replica: 2 ===================================== Write number: 476 Temperature: 0.900000 Total energy: -203.236966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.236966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.236966 (E_RNA) where: Base-Base interactions energy: -126.932 where: short stacking energy: -63.943 Base-Backbone interact. energy: 0.660 local terms energy: -76.964331 where: bonds (distance) C4'-P energy: -13.580 bonds (distance) P-C4' energy: -12.299 flat angles C4'-P-C4' energy: -17.575 flat angles P-C4'-P energy: -14.706 tors. eta vs tors. theta energy: -18.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 476 Temperature: 0.950000 Total energy: -183.998372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.998372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.998372 (E_RNA) where: Base-Base interactions energy: -107.926 where: short stacking energy: -69.560 Base-Backbone interact. energy: -0.406 local terms energy: -75.666044 where: bonds (distance) C4'-P energy: -12.964 bonds (distance) P-C4' energy: -17.069 flat angles C4'-P-C4' energy: -14.088 flat angles P-C4'-P energy: -8.317 tors. eta vs tors. theta energy: -23.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 476 Temperature: 1.000000 Total energy: -112.844093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.844093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.844093 (E_RNA) where: Base-Base interactions energy: -49.765 where: short stacking energy: -42.117 Base-Backbone interact. energy: -0.070 local terms energy: -63.009479 where: bonds (distance) C4'-P energy: -12.049 bonds (distance) P-C4' energy: -16.703 flat angles C4'-P-C4' energy: -17.032 flat angles P-C4'-P energy: -8.892 tors. eta vs tors. theta energy: -8.334 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: 4 ===================================== Write number: 476 Temperature: 1.050000 Total energy: -126.977168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.977168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.977168 (E_RNA) where: Base-Base interactions energy: -61.311 where: short stacking energy: -34.405 Base-Backbone interact. energy: 1.438 local terms energy: -67.104115 where: bonds (distance) C4'-P energy: -15.834 bonds (distance) P-C4' energy: -15.501 flat angles C4'-P-C4' energy: -14.647 flat angles P-C4'-P energy: -9.223 tors. eta vs tors. theta energy: -11.899 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: 5, replica: 10 ===================================== Write number: 476 Temperature: 1.100000 Total energy: -96.590628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.590628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.590628 (E_RNA) where: Base-Base interactions energy: -44.387 where: short stacking energy: -44.387 Base-Backbone interact. energy: -0.103 local terms energy: -52.101222 where: bonds (distance) C4'-P energy: -15.647 bonds (distance) P-C4' energy: -14.130 flat angles C4'-P-C4' energy: -6.930 flat angles P-C4'-P energy: -8.341 tors. eta vs tors. theta energy: -7.053 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: 6, replica: 8 ===================================== Write number: 476 Temperature: 1.150000 Total energy: -94.145556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.145556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.145556 (E_RNA) where: Base-Base interactions energy: -48.439 where: short stacking energy: -30.763 Base-Backbone interact. energy: -0.963 local terms energy: -44.743601 where: bonds (distance) C4'-P energy: -9.740 bonds (distance) P-C4' energy: -14.803 flat angles C4'-P-C4' energy: -9.228 flat angles P-C4'-P energy: -8.705 tors. eta vs tors. theta energy: -2.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 476 Temperature: 1.200000 Total energy: -95.483528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.483528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.483528 (E_RNA) where: Base-Base interactions energy: -40.619 where: short stacking energy: -40.619 Base-Backbone interact. energy: -0.033 local terms energy: -54.831497 where: bonds (distance) C4'-P energy: -9.578 bonds (distance) P-C4' energy: -14.444 flat angles C4'-P-C4' energy: -14.835 flat angles P-C4'-P energy: -5.339 tors. eta vs tors. theta energy: -10.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 476 Temperature: 1.250000 Total energy: -86.890369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.890369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.890369 (E_RNA) where: Base-Base interactions energy: -40.532 where: short stacking energy: -40.532 Base-Backbone interact. energy: -0.167 local terms energy: -46.192254 where: bonds (distance) C4'-P energy: -10.484 bonds (distance) P-C4' energy: -12.066 flat angles C4'-P-C4' energy: -11.817 flat angles P-C4'-P energy: -6.685 tors. eta vs tors. theta energy: -5.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 476 Temperature: 1.300000 Total energy: -84.945091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.945091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.945091 (E_RNA) where: Base-Base interactions energy: -36.078 where: short stacking energy: -29.156 Base-Backbone interact. energy: -0.301 local terms energy: -48.566404 where: bonds (distance) C4'-P energy: -11.388 bonds (distance) P-C4' energy: -13.278 flat angles C4'-P-C4' energy: -14.343 flat angles P-C4'-P energy: -7.839 tors. eta vs tors. theta energy: -1.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 476 Temperature: 1.350000 Total energy: -71.480634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.480634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.480634 (E_RNA) where: Base-Base interactions energy: -27.277 where: short stacking energy: -27.277 Base-Backbone interact. energy: -0.124 local terms energy: -44.078953 where: bonds (distance) C4'-P energy: -12.526 bonds (distance) P-C4' energy: -13.883 flat angles C4'-P-C4' energy: -10.508 flat angles P-C4'-P energy: -9.108 tors. eta vs tors. theta energy: 1.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 477 Temperature: 0.900000 Total energy: -208.796129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.796129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.796129 (E_RNA) where: Base-Base interactions energy: -128.982 where: short stacking energy: -60.047 Base-Backbone interact. energy: -0.361 local terms energy: -79.453101 where: bonds (distance) C4'-P energy: -14.857 bonds (distance) P-C4' energy: -17.767 flat angles C4'-P-C4' energy: -18.300 flat angles P-C4'-P energy: -12.342 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: 2, replica: 9 ===================================== Write number: 477 Temperature: 0.950000 Total energy: -179.325379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.325379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.325379 (E_RNA) where: Base-Base interactions energy: -107.621 where: short stacking energy: -52.869 Base-Backbone interact. energy: -0.384 local terms energy: -71.320272 where: bonds (distance) C4'-P energy: -13.441 bonds (distance) P-C4' energy: -15.057 flat angles C4'-P-C4' energy: -16.899 flat angles P-C4'-P energy: -9.771 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: 3, replica: 5 ===================================== Write number: 477 Temperature: 1.000000 Total energy: -117.587102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.587102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.587102 (E_RNA) where: Base-Base interactions energy: -50.572 where: short stacking energy: -46.040 Base-Backbone interact. energy: -0.002 local terms energy: -67.013514 where: bonds (distance) C4'-P energy: -15.160 bonds (distance) P-C4' energy: -16.378 flat angles C4'-P-C4' energy: -12.166 flat angles P-C4'-P energy: -10.062 tors. eta vs tors. theta energy: -13.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 477 Temperature: 1.050000 Total energy: -119.148848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.148848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.148848 (E_RNA) where: Base-Base interactions energy: -60.583 where: short stacking energy: -47.214 Base-Backbone interact. energy: -0.923 local terms energy: -57.643500 where: bonds (distance) C4'-P energy: -16.558 bonds (distance) P-C4' energy: -15.258 flat angles C4'-P-C4' energy: -12.373 flat angles P-C4'-P energy: -5.707 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: 5, replica: 4 ===================================== Write number: 477 Temperature: 1.100000 Total energy: -98.810128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.810128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.810128 (E_RNA) where: Base-Base interactions energy: -41.751 where: short stacking energy: -38.266 Base-Backbone interact. energy: -0.109 local terms energy: -56.949936 where: bonds (distance) C4'-P energy: -13.340 bonds (distance) P-C4' energy: -15.301 flat angles C4'-P-C4' energy: -12.681 flat angles P-C4'-P energy: -4.925 tors. eta vs tors. theta energy: -10.703 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: 6, replica: 7 ===================================== Write number: 477 Temperature: 1.150000 Total energy: -98.145657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.145657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.145657 (E_RNA) where: Base-Base interactions energy: -52.190 where: short stacking energy: -42.990 Base-Backbone interact. energy: -0.008 local terms energy: -45.947525 where: bonds (distance) C4'-P energy: -14.946 bonds (distance) P-C4' energy: -4.659 flat angles C4'-P-C4' energy: -14.476 flat angles P-C4'-P energy: -5.211 tors. eta vs tors. theta energy: -6.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 477 Temperature: 1.200000 Total energy: -94.333688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.333688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.333688 (E_RNA) where: Base-Base interactions energy: -41.873 where: short stacking energy: -34.259 Base-Backbone interact. energy: -0.101 local terms energy: -52.359321 where: bonds (distance) C4'-P energy: -14.927 bonds (distance) P-C4' energy: -17.672 flat angles C4'-P-C4' energy: -9.481 flat angles P-C4'-P energy: -5.856 tors. eta vs tors. theta energy: -4.423 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: 3 ===================================== Write number: 477 Temperature: 1.250000 Total energy: -84.755435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.755435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.755435 (E_RNA) where: Base-Base interactions energy: -31.315 where: short stacking energy: -27.303 Base-Backbone interact. energy: -0.418 local terms energy: -53.022234 where: bonds (distance) C4'-P energy: -12.334 bonds (distance) P-C4' energy: -13.821 flat angles C4'-P-C4' energy: -15.642 flat angles P-C4'-P energy: -7.002 tors. eta vs tors. theta energy: -4.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 477 Temperature: 1.300000 Total energy: -83.666318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.666318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.666318 (E_RNA) where: Base-Base interactions energy: -27.622 where: short stacking energy: -27.622 Base-Backbone interact. energy: -0.059 local terms energy: -55.985276 where: bonds (distance) C4'-P energy: -15.626 bonds (distance) P-C4' energy: -16.575 flat angles C4'-P-C4' energy: -14.429 flat angles P-C4'-P energy: -8.335 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: 10, replica: 6 ===================================== Write number: 477 Temperature: 1.350000 Total energy: -76.075749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.075749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.075749 (E_RNA) where: Base-Base interactions energy: -28.613 where: short stacking energy: -20.974 Base-Backbone interact. energy: -0.279 local terms energy: -47.183432 where: bonds (distance) C4'-P energy: -13.080 bonds (distance) P-C4' energy: -8.635 flat angles C4'-P-C4' energy: -13.864 flat angles P-C4'-P energy: -11.537 tors. eta vs tors. theta energy: -0.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 478 Temperature: 0.900000 Total energy: -192.974502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.974502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.974502 (E_RNA) where: Base-Base interactions energy: -119.965 where: short stacking energy: -56.345 Base-Backbone interact. energy: -0.720 local terms energy: -72.289731 where: bonds (distance) C4'-P energy: -12.460 bonds (distance) P-C4' energy: -16.132 flat angles C4'-P-C4' energy: -17.219 flat angles P-C4'-P energy: -11.119 tors. eta vs tors. theta energy: -15.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 478 Temperature: 0.950000 Total energy: -205.426561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.426561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.426561 (E_RNA) where: Base-Base interactions energy: -138.170 where: short stacking energy: -58.369 Base-Backbone interact. energy: -1.025 local terms energy: -66.232057 where: bonds (distance) C4'-P energy: -12.897 bonds (distance) P-C4' energy: -15.889 flat angles C4'-P-C4' energy: -13.418 flat angles P-C4'-P energy: -10.194 tors. eta vs tors. theta energy: -13.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 478 Temperature: 1.000000 Total energy: -113.084805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.084805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.084805 (E_RNA) where: Base-Base interactions energy: -41.920 where: short stacking energy: -41.920 Base-Backbone interact. energy: -0.007 local terms energy: -71.158060 where: bonds (distance) C4'-P energy: -16.218 bonds (distance) P-C4' energy: -15.712 flat angles C4'-P-C4' energy: -16.565 flat angles P-C4'-P energy: -12.996 tors. eta vs tors. theta energy: -9.667 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: 478 Temperature: 1.050000 Total energy: -106.134805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.134805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.134805 (E_RNA) where: Base-Base interactions energy: -53.382 where: short stacking energy: -51.288 Base-Backbone interact. energy: -0.259 local terms energy: -52.493031 where: bonds (distance) C4'-P energy: -11.185 bonds (distance) P-C4' energy: -13.718 flat angles C4'-P-C4' energy: -8.416 flat angles P-C4'-P energy: -10.268 tors. eta vs tors. theta energy: -8.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 478 Temperature: 1.100000 Total energy: -106.650865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.650865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.650865 (E_RNA) where: Base-Base interactions energy: -54.143 where: short stacking energy: -43.608 Base-Backbone interact. energy: -0.013 local terms energy: -52.494761 where: bonds (distance) C4'-P energy: -12.384 bonds (distance) P-C4' energy: -15.793 flat angles C4'-P-C4' energy: -6.027 flat angles P-C4'-P energy: -12.264 tors. eta vs tors. theta energy: -6.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 478 Temperature: 1.150000 Total energy: -94.873467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.873467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.873467 (E_RNA) where: Base-Base interactions energy: -33.448 where: short stacking energy: -26.336 Base-Backbone interact. energy: -0.538 local terms energy: -60.887496 where: bonds (distance) C4'-P energy: -16.110 bonds (distance) P-C4' energy: -13.878 flat angles C4'-P-C4' energy: -13.163 flat angles P-C4'-P energy: -14.643 tors. eta vs tors. theta energy: -3.093 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: 7, replica: 3 ===================================== Write number: 478 Temperature: 1.200000 Total energy: -100.225043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.225043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.225043 (E_RNA) where: Base-Base interactions energy: -42.201 where: short stacking energy: -42.201 Base-Backbone interact. energy: -0.060 local terms energy: -57.964722 where: bonds (distance) C4'-P energy: -15.261 bonds (distance) P-C4' energy: -11.405 flat angles C4'-P-C4' energy: -9.761 flat angles P-C4'-P energy: -8.933 tors. eta vs tors. theta energy: -12.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 478 Temperature: 1.250000 Total energy: -90.683288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.683288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.683288 (E_RNA) where: Base-Base interactions energy: -33.226 where: short stacking energy: -33.226 Base-Backbone interact. energy: 2.999 local terms energy: -60.455370 where: bonds (distance) C4'-P energy: -13.556 bonds (distance) P-C4' energy: -16.332 flat angles C4'-P-C4' energy: -12.712 flat angles P-C4'-P energy: -12.142 tors. eta vs tors. theta energy: -5.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 478 Temperature: 1.300000 Total energy: -84.194174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.194174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.194174 (E_RNA) where: Base-Base interactions energy: -34.560 where: short stacking energy: -33.154 Base-Backbone interact. energy: -0.136 local terms energy: -49.498661 where: bonds (distance) C4'-P energy: -12.691 bonds (distance) P-C4' energy: -12.092 flat angles C4'-P-C4' energy: -10.530 flat angles P-C4'-P energy: -6.388 tors. eta vs tors. theta energy: -7.797 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: 10, replica: 1 ===================================== Write number: 478 Temperature: 1.350000 Total energy: -74.251134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.251134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.251134 (E_RNA) where: Base-Base interactions energy: -29.814 where: short stacking energy: -30.014 Base-Backbone interact. energy: -0.033 local terms energy: -44.404459 where: bonds (distance) C4'-P energy: -12.409 bonds (distance) P-C4' energy: -13.014 flat angles C4'-P-C4' energy: -8.967 flat angles P-C4'-P energy: -7.063 tors. eta vs tors. theta energy: -2.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 479 Temperature: 0.900000 Total energy: -183.058301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.058301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.058301 (E_RNA) where: Base-Base interactions energy: -111.104 where: short stacking energy: -53.254 Base-Backbone interact. energy: -0.604 local terms energy: -71.350227 where: bonds (distance) C4'-P energy: -16.256 bonds (distance) P-C4' energy: -15.519 flat angles C4'-P-C4' energy: -14.396 flat angles P-C4'-P energy: -13.262 tors. eta vs tors. theta energy: -11.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 479 Temperature: 0.950000 Total energy: -198.157469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.157469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.157469 (E_RNA) where: Base-Base interactions energy: -131.916 where: short stacking energy: -59.609 Base-Backbone interact. energy: -0.146 local terms energy: -66.094993 where: bonds (distance) C4'-P energy: -16.234 bonds (distance) P-C4' energy: -17.568 flat angles C4'-P-C4' energy: -11.229 flat angles P-C4'-P energy: -7.110 tors. eta vs tors. theta energy: -13.954 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: 5 ===================================== Write number: 479 Temperature: 1.000000 Total energy: -112.747808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.747808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.747808 (E_RNA) where: Base-Base interactions energy: -62.255 where: short stacking energy: -29.759 Base-Backbone interact. energy: -0.107 local terms energy: -50.386624 where: bonds (distance) C4'-P energy: -13.904 bonds (distance) P-C4' energy: -11.706 flat angles C4'-P-C4' energy: -11.788 flat angles P-C4'-P energy: -6.097 tors. eta vs tors. theta energy: -6.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 479 Temperature: 1.050000 Total energy: -120.163798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.163798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.163798 (E_RNA) where: Base-Base interactions energy: -58.565 where: short stacking energy: -42.261 Base-Backbone interact. energy: -1.432 local terms energy: -60.166793 where: bonds (distance) C4'-P energy: -13.611 bonds (distance) P-C4' energy: -15.645 flat angles C4'-P-C4' energy: -15.103 flat angles P-C4'-P energy: -6.619 tors. eta vs tors. theta energy: -9.189 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: 7 ===================================== Write number: 479 Temperature: 1.100000 Total energy: -107.196937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.196937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.196937 (E_RNA) where: Base-Base interactions energy: -42.905 where: short stacking energy: -42.905 Base-Backbone interact. energy: -0.064 local terms energy: -64.228191 where: bonds (distance) C4'-P energy: -13.366 bonds (distance) P-C4' energy: -16.708 flat angles C4'-P-C4' energy: -14.489 flat angles P-C4'-P energy: -8.523 tors. eta vs tors. theta energy: -11.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 479 Temperature: 1.150000 Total energy: -101.526201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.526201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.526201 (E_RNA) where: Base-Base interactions energy: -47.003 where: short stacking energy: -34.094 Base-Backbone interact. energy: -0.363 local terms energy: -54.160229 where: bonds (distance) C4'-P energy: -14.400 bonds (distance) P-C4' energy: -10.881 flat angles C4'-P-C4' energy: -13.169 flat angles P-C4'-P energy: -7.526 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: 7, replica: 4 ===================================== Write number: 479 Temperature: 1.200000 Total energy: -101.214800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.214800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.214800 (E_RNA) where: Base-Base interactions energy: -47.374 where: short stacking energy: -39.752 Base-Backbone interact. energy: -0.016 local terms energy: -53.825017 where: bonds (distance) C4'-P energy: -15.816 bonds (distance) P-C4' energy: -11.822 flat angles C4'-P-C4' energy: -14.687 flat angles P-C4'-P energy: -8.665 tors. eta vs tors. theta energy: -2.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 479 Temperature: 1.250000 Total energy: -82.633660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.633660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.633660 (E_RNA) where: Base-Base interactions energy: -29.406 where: short stacking energy: -26.398 Base-Backbone interact. energy: -0.308 local terms energy: -52.919522 where: bonds (distance) C4'-P energy: -13.108 bonds (distance) P-C4' energy: -15.042 flat angles C4'-P-C4' energy: -14.965 flat angles P-C4'-P energy: -5.573 tors. eta vs tors. theta energy: -4.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 479 Temperature: 1.300000 Total energy: -79.727780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.727780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.727780 (E_RNA) where: Base-Base interactions energy: -26.777 where: short stacking energy: -28.577 Base-Backbone interact. energy: -0.247 local terms energy: -52.703043 where: bonds (distance) C4'-P energy: -10.657 bonds (distance) P-C4' energy: -14.871 flat angles C4'-P-C4' energy: -14.067 flat angles P-C4'-P energy: -9.017 tors. eta vs tors. theta energy: -4.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 479 Temperature: 1.350000 Total energy: -81.644087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.644087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.644087 (E_RNA) where: Base-Base interactions energy: -31.389 where: short stacking energy: -29.661 Base-Backbone interact. energy: -0.174 local terms energy: -50.081643 where: bonds (distance) C4'-P energy: -13.511 bonds (distance) P-C4' energy: -15.117 flat angles C4'-P-C4' energy: -12.792 flat angles P-C4'-P energy: -4.563 tors. eta vs tors. theta energy: -4.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 480 Temperature: 0.900000 Total energy: -210.838940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.838940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.838940 (E_RNA) where: Base-Base interactions energy: -143.348 where: short stacking energy: -64.364 Base-Backbone interact. energy: -0.208 local terms energy: -67.282352 where: bonds (distance) C4'-P energy: -15.490 bonds (distance) P-C4' energy: -14.814 flat angles C4'-P-C4' energy: -11.594 flat angles P-C4'-P energy: -8.145 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: 2, replica: 9 ===================================== Write number: 480 Temperature: 0.950000 Total energy: -185.130882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.130882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.130882 (E_RNA) where: Base-Base interactions energy: -121.153 where: short stacking energy: -57.668 Base-Backbone interact. energy: 1.279 local terms energy: -65.256125 where: bonds (distance) C4'-P energy: -13.470 bonds (distance) P-C4' energy: -16.846 flat angles C4'-P-C4' energy: -16.797 flat angles P-C4'-P energy: -6.681 tors. eta vs tors. theta energy: -11.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 480 Temperature: 1.000000 Total energy: -129.050727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.050727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.050727 (E_RNA) where: Base-Base interactions energy: -64.709 where: short stacking energy: -44.284 Base-Backbone interact. energy: -0.881 local terms energy: -63.460076 where: bonds (distance) C4'-P energy: -13.031 bonds (distance) P-C4' energy: -17.428 flat angles C4'-P-C4' energy: -14.272 flat angles P-C4'-P energy: -8.964 tors. eta vs tors. theta energy: -9.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 480 Temperature: 1.050000 Total energy: -109.906332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.906332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.906332 (E_RNA) where: Base-Base interactions energy: -50.146 where: short stacking energy: -46.731 Base-Backbone interact. energy: -0.035 local terms energy: -59.725600 where: bonds (distance) C4'-P energy: -14.733 bonds (distance) P-C4' energy: -12.223 flat angles C4'-P-C4' energy: -15.314 flat angles P-C4'-P energy: -5.957 tors. eta vs tors. theta energy: -11.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 480 Temperature: 1.100000 Total energy: -115.111663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.111663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.111663 (E_RNA) where: Base-Base interactions energy: -62.466 where: short stacking energy: -32.541 Base-Backbone interact. energy: -0.539 local terms energy: -52.107328 where: bonds (distance) C4'-P energy: -13.709 bonds (distance) P-C4' energy: -15.315 flat angles C4'-P-C4' energy: -9.700 flat angles P-C4'-P energy: -8.633 tors. eta vs tors. theta energy: -4.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 480 Temperature: 1.150000 Total energy: -98.970466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.970466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.970466 (E_RNA) where: Base-Base interactions energy: -50.339 where: short stacking energy: -30.263 Base-Backbone interact. energy: -0.165 local terms energy: -48.465818 where: bonds (distance) C4'-P energy: -7.387 bonds (distance) P-C4' energy: -15.501 flat angles C4'-P-C4' energy: -10.592 flat angles P-C4'-P energy: -8.824 tors. eta vs tors. theta energy: -6.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 480 Temperature: 1.200000 Total energy: -92.285473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.285473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.285473 (E_RNA) where: Base-Base interactions energy: -35.713 where: short stacking energy: -31.422 Base-Backbone interact. energy: 0.774 local terms energy: -57.346552 where: bonds (distance) C4'-P energy: -13.896 bonds (distance) P-C4' energy: -16.601 flat angles C4'-P-C4' energy: -11.538 flat angles P-C4'-P energy: -8.695 tors. eta vs tors. theta energy: -6.617 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: 4 ===================================== Write number: 480 Temperature: 1.250000 Total energy: -90.735642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.735642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.735642 (E_RNA) where: Base-Base interactions energy: -43.433 where: short stacking energy: -40.137 Base-Backbone interact. energy: -0.005 local terms energy: -47.297603 where: bonds (distance) C4'-P energy: -11.494 bonds (distance) P-C4' energy: -13.394 flat angles C4'-P-C4' energy: -16.027 flat angles P-C4'-P energy: 1.462 tors. eta vs tors. theta energy: -7.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 480 Temperature: 1.300000 Total energy: -90.725982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.725982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.725982 (E_RNA) where: Base-Base interactions energy: -45.852 where: short stacking energy: -29.428 Base-Backbone interact. energy: -0.214 local terms energy: -44.660709 where: bonds (distance) C4'-P energy: -11.486 bonds (distance) P-C4' energy: -8.616 flat angles C4'-P-C4' energy: -11.504 flat angles P-C4'-P energy: -8.786 tors. eta vs tors. theta energy: -4.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 480 Temperature: 1.350000 Total energy: -66.689914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -66.689914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -66.689914 (E_RNA) where: Base-Base interactions energy: -23.121 where: short stacking energy: -23.121 Base-Backbone interact. energy: 0.206 local terms energy: -43.774648 where: bonds (distance) C4'-P energy: -6.660 bonds (distance) P-C4' energy: -16.675 flat angles C4'-P-C4' energy: -10.604 flat angles P-C4'-P energy: -10.234 tors. eta vs tors. theta energy: 0.398 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: 1, replica: 2 ===================================== Write number: 481 Temperature: 0.900000 Total energy: -208.726039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.726039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.726039 (E_RNA) where: Base-Base interactions energy: -131.091 where: short stacking energy: -65.473 Base-Backbone interact. energy: -1.135 local terms energy: -76.499765 where: bonds (distance) C4'-P energy: -15.577 bonds (distance) P-C4' energy: -14.969 flat angles C4'-P-C4' energy: -14.720 flat angles P-C4'-P energy: -11.009 tors. eta vs tors. theta energy: -20.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 481 Temperature: 0.950000 Total energy: -194.437847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.437847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.437847 (E_RNA) where: Base-Base interactions energy: -128.708 where: short stacking energy: -61.469 Base-Backbone interact. energy: -0.066 local terms energy: -65.663424 where: bonds (distance) C4'-P energy: -15.041 bonds (distance) P-C4' energy: -13.373 flat angles C4'-P-C4' energy: -16.423 flat angles P-C4'-P energy: -8.194 tors. eta vs tors. theta energy: -12.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 481 Temperature: 1.000000 Total energy: -125.504374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.504374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.504374 (E_RNA) where: Base-Base interactions energy: -61.315 where: short stacking energy: -41.440 Base-Backbone interact. energy: 0.244 local terms energy: -64.433015 where: bonds (distance) C4'-P energy: -16.032 bonds (distance) P-C4' energy: -17.037 flat angles C4'-P-C4' energy: -15.745 flat angles P-C4'-P energy: -5.801 tors. eta vs tors. theta energy: -9.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 481 Temperature: 1.050000 Total energy: -103.943538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.943538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.943538 (E_RNA) where: Base-Base interactions energy: -45.821 where: short stacking energy: -41.233 Base-Backbone interact. energy: -0.166 local terms energy: -57.956442 where: bonds (distance) C4'-P energy: -6.577 bonds (distance) P-C4' energy: -15.620 flat angles C4'-P-C4' energy: -12.797 flat angles P-C4'-P energy: -12.435 tors. eta vs tors. theta energy: -10.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 481 Temperature: 1.100000 Total energy: -116.638187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.638187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.638187 (E_RNA) where: Base-Base interactions energy: -54.970 where: short stacking energy: -54.154 Base-Backbone interact. energy: 0.647 local terms energy: -62.314346 where: bonds (distance) C4'-P energy: -14.836 bonds (distance) P-C4' energy: -12.366 flat angles C4'-P-C4' energy: -13.424 flat angles P-C4'-P energy: -8.088 tors. eta vs tors. theta energy: -13.600 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: 6 ===================================== Write number: 481 Temperature: 1.150000 Total energy: -86.803586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.803586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.803586 (E_RNA) where: Base-Base interactions energy: -36.604 where: short stacking energy: -33.636 Base-Backbone interact. energy: -0.185 local terms energy: -50.013816 where: bonds (distance) C4'-P energy: -10.038 bonds (distance) P-C4' energy: -14.098 flat angles C4'-P-C4' energy: -8.580 flat angles P-C4'-P energy: -7.552 tors. eta vs tors. theta energy: -9.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 481 Temperature: 1.200000 Total energy: -88.881272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.881272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.881272 (E_RNA) where: Base-Base interactions energy: -37.862 where: short stacking energy: -25.514 Base-Backbone interact. energy: -0.210 local terms energy: -50.808656 where: bonds (distance) C4'-P energy: -14.884 bonds (distance) P-C4' energy: -11.260 flat angles C4'-P-C4' energy: -14.100 flat angles P-C4'-P energy: -9.745 tors. eta vs tors. theta energy: -0.819 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: 8, replica: 8 ===================================== Write number: 481 Temperature: 1.250000 Total energy: -92.880025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.880025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.880025 (E_RNA) where: Base-Base interactions energy: -36.677 where: short stacking energy: -33.341 Base-Backbone interact. energy: -0.278 local terms energy: -55.924694 where: bonds (distance) C4'-P energy: -14.314 bonds (distance) P-C4' energy: -14.918 flat angles C4'-P-C4' energy: -14.083 flat angles P-C4'-P energy: -6.500 tors. eta vs tors. theta energy: -6.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 481 Temperature: 1.300000 Total energy: -93.642712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.642712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.642712 (E_RNA) where: Base-Base interactions energy: -41.466 where: short stacking energy: -28.324 Base-Backbone interact. energy: -0.205 local terms energy: -51.971539 where: bonds (distance) C4'-P energy: -10.480 bonds (distance) P-C4' energy: -15.276 flat angles C4'-P-C4' energy: -10.830 flat angles P-C4'-P energy: -9.719 tors. eta vs tors. theta energy: -5.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 481 Temperature: 1.350000 Total energy: -72.021552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.021552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.021552 (E_RNA) where: Base-Base interactions energy: -22.242 where: short stacking energy: -22.518 Base-Backbone interact. energy: -0.070 local terms energy: -49.710057 where: bonds (distance) C4'-P energy: -14.194 bonds (distance) P-C4' energy: -13.842 flat angles C4'-P-C4' energy: -15.591 flat angles P-C4'-P energy: -3.787 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: 1, replica: 2 ===================================== Write number: 482 Temperature: 0.900000 Total energy: -208.679363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.679363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.679363 (E_RNA) where: Base-Base interactions energy: -141.823 where: short stacking energy: -64.716 Base-Backbone interact. energy: 0.384 local terms energy: -67.240548 where: bonds (distance) C4'-P energy: -13.809 bonds (distance) P-C4' energy: -15.501 flat angles C4'-P-C4' energy: -11.320 flat angles P-C4'-P energy: -12.071 tors. eta vs tors. theta energy: -14.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 482 Temperature: 0.950000 Total energy: -185.902925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.902925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.902925 (E_RNA) where: Base-Base interactions energy: -114.037 where: short stacking energy: -57.916 Base-Backbone interact. energy: 0.573 local terms energy: -72.439091 where: bonds (distance) C4'-P energy: -15.427 bonds (distance) P-C4' energy: -15.163 flat angles C4'-P-C4' energy: -15.132 flat angles P-C4'-P energy: -7.583 tors. eta vs tors. theta energy: -19.134 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: 3, replica: 10 ===================================== Write number: 482 Temperature: 1.000000 Total energy: -131.627646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.627646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.627646 (E_RNA) where: Base-Base interactions energy: -66.904 where: short stacking energy: -55.982 Base-Backbone interact. energy: -0.142 local terms energy: -64.580958 where: bonds (distance) C4'-P energy: -9.462 bonds (distance) P-C4' energy: -15.740 flat angles C4'-P-C4' energy: -16.719 flat angles P-C4'-P energy: -9.346 tors. eta vs tors. theta energy: -13.313 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: 4, replica: 5 ===================================== Write number: 482 Temperature: 1.050000 Total energy: -111.421461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.421461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.421461 (E_RNA) where: Base-Base interactions energy: -48.149 where: short stacking energy: -46.389 Base-Backbone interact. energy: -0.200 local terms energy: -63.072886 where: bonds (distance) C4'-P energy: -13.677 bonds (distance) P-C4' energy: -14.477 flat angles C4'-P-C4' energy: -15.079 flat angles P-C4'-P energy: -9.402 tors. eta vs tors. theta energy: -10.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 482 Temperature: 1.100000 Total energy: -121.729304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.729304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.729304 (E_RNA) where: Base-Base interactions energy: -62.670 where: short stacking energy: -37.905 Base-Backbone interact. energy: -0.206 local terms energy: -58.853339 where: bonds (distance) C4'-P energy: -13.855 bonds (distance) P-C4' energy: -15.998 flat angles C4'-P-C4' energy: -12.820 flat angles P-C4'-P energy: -7.598 tors. eta vs tors. theta energy: -8.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 482 Temperature: 1.150000 Total energy: -98.022447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.022447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.022447 (E_RNA) where: Base-Base interactions energy: -39.498 where: short stacking energy: -17.692 Base-Backbone interact. energy: -0.238 local terms energy: -58.286096 where: bonds (distance) C4'-P energy: -12.318 bonds (distance) P-C4' energy: -18.641 flat angles C4'-P-C4' energy: -11.688 flat angles P-C4'-P energy: -11.429 tors. eta vs tors. theta energy: -4.211 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: 482 Temperature: 1.200000 Total energy: -86.596104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.596104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.596104 (E_RNA) where: Base-Base interactions energy: -40.710 where: short stacking energy: -34.871 Base-Backbone interact. energy: -0.161 local terms energy: -45.724659 where: bonds (distance) C4'-P energy: -13.456 bonds (distance) P-C4' energy: -14.645 flat angles C4'-P-C4' energy: -11.024 flat angles P-C4'-P energy: -4.736 tors. eta vs tors. theta energy: -1.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 482 Temperature: 1.250000 Total energy: -96.750097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.750097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.750097 (E_RNA) where: Base-Base interactions energy: -33.511 where: short stacking energy: -33.511 Base-Backbone interact. energy: -0.604 local terms energy: -62.635930 where: bonds (distance) C4'-P energy: -17.559 bonds (distance) P-C4' energy: -16.700 flat angles C4'-P-C4' energy: -13.744 flat angles P-C4'-P energy: -7.680 tors. eta vs tors. theta energy: -6.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 482 Temperature: 1.300000 Total energy: -80.279984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.279984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.279984 (E_RNA) where: Base-Base interactions energy: -29.398 where: short stacking energy: -28.581 Base-Backbone interact. energy: -0.763 local terms energy: -50.118586 where: bonds (distance) C4'-P energy: -13.180 bonds (distance) P-C4' energy: -15.995 flat angles C4'-P-C4' energy: -14.061 flat angles P-C4'-P energy: -8.429 tors. eta vs tors. theta energy: 1.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 482 Temperature: 1.350000 Total energy: -80.114914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.114914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.114914 (E_RNA) where: Base-Base interactions energy: -22.851 where: short stacking energy: -22.851 Base-Backbone interact. energy: -0.206 local terms energy: -57.057977 where: bonds (distance) C4'-P energy: -15.113 bonds (distance) P-C4' energy: -11.971 flat angles C4'-P-C4' energy: -17.239 flat angles P-C4'-P energy: -8.497 tors. eta vs tors. theta energy: -4.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 483 Temperature: 0.900000 Total energy: -204.174275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.174275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.174275 (E_RNA) where: Base-Base interactions energy: -123.918 where: short stacking energy: -72.243 Base-Backbone interact. energy: -0.001 local terms energy: -80.255321 where: bonds (distance) C4'-P energy: -16.205 bonds (distance) P-C4' energy: -16.706 flat angles C4'-P-C4' energy: -16.284 flat angles P-C4'-P energy: -9.573 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: 2, replica: 9 ===================================== Write number: 483 Temperature: 0.950000 Total energy: -186.911497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.911497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.911497 (E_RNA) where: Base-Base interactions energy: -106.157 where: short stacking energy: -58.342 Base-Backbone interact. energy: -0.365 local terms energy: -80.389299 where: bonds (distance) C4'-P energy: -17.219 bonds (distance) P-C4' energy: -17.277 flat angles C4'-P-C4' energy: -17.249 flat angles P-C4'-P energy: -11.571 tors. eta vs tors. theta energy: -17.074 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: 483 Temperature: 1.000000 Total energy: -126.905862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.905862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.905862 (E_RNA) where: Base-Base interactions energy: -60.923 where: short stacking energy: -60.923 Base-Backbone interact. energy: -0.210 local terms energy: -65.773677 where: bonds (distance) C4'-P energy: -13.044 bonds (distance) P-C4' energy: -13.159 flat angles C4'-P-C4' energy: -14.679 flat angles P-C4'-P energy: -12.827 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: 4, replica: 6 ===================================== Write number: 483 Temperature: 1.050000 Total energy: -130.711772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.711772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.711772 (E_RNA) where: Base-Base interactions energy: -67.999 where: short stacking energy: -49.882 Base-Backbone interact. energy: -0.160 local terms energy: -62.552841 where: bonds (distance) C4'-P energy: -12.844 bonds (distance) P-C4' energy: -12.563 flat angles C4'-P-C4' energy: -12.528 flat angles P-C4'-P energy: -12.531 tors. eta vs tors. theta energy: -12.087 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: 5, replica: 5 ===================================== Write number: 483 Temperature: 1.100000 Total energy: -103.135161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.135161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.135161 (E_RNA) where: Base-Base interactions energy: -46.551 where: short stacking energy: -35.837 Base-Backbone interact. energy: -0.010 local terms energy: -56.573538 where: bonds (distance) C4'-P energy: -12.522 bonds (distance) P-C4' energy: -15.427 flat angles C4'-P-C4' energy: -12.583 flat angles P-C4'-P energy: -12.100 tors. eta vs tors. theta energy: -3.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 483 Temperature: 1.150000 Total energy: -97.047245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.047245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.047245 (E_RNA) where: Base-Base interactions energy: -43.599 where: short stacking energy: -30.639 Base-Backbone interact. energy: -0.282 local terms energy: -53.165793 where: bonds (distance) C4'-P energy: -12.339 bonds (distance) P-C4' energy: -16.389 flat angles C4'-P-C4' energy: -14.031 flat angles P-C4'-P energy: -8.144 tors. eta vs tors. theta energy: -2.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 483 Temperature: 1.200000 Total energy: -88.183023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.183023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.183023 (E_RNA) where: Base-Base interactions energy: -40.783 where: short stacking energy: -26.005 Base-Backbone interact. energy: -0.665 local terms energy: -46.734699 where: bonds (distance) C4'-P energy: -12.783 bonds (distance) P-C4' energy: -13.819 flat angles C4'-P-C4' energy: -10.249 flat angles P-C4'-P energy: -7.391 tors. eta vs tors. theta energy: -2.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 483 Temperature: 1.250000 Total energy: -80.759126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.759126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.759126 (E_RNA) where: Base-Base interactions energy: -33.329 where: short stacking energy: -33.187 Base-Backbone interact. energy: -0.097 local terms energy: -47.333120 where: bonds (distance) C4'-P energy: -12.362 bonds (distance) P-C4' energy: -15.182 flat angles C4'-P-C4' energy: -10.050 flat angles P-C4'-P energy: -5.427 tors. eta vs tors. theta energy: -4.313 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: 9, replica: 8 ===================================== Write number: 483 Temperature: 1.300000 Total energy: -88.057149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.057149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.057149 (E_RNA) where: Base-Base interactions energy: -32.729 where: short stacking energy: -29.611 Base-Backbone interact. energy: 0.384 local terms energy: -55.711590 where: bonds (distance) C4'-P energy: -13.464 bonds (distance) P-C4' energy: -15.234 flat angles C4'-P-C4' energy: -11.866 flat angles P-C4'-P energy: -10.630 tors. eta vs tors. theta energy: -4.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 483 Temperature: 1.350000 Total energy: -76.396424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.396424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.396424 (E_RNA) where: Base-Base interactions energy: -24.118 where: short stacking energy: -20.934 Base-Backbone interact. energy: -0.206 local terms energy: -52.072702 where: bonds (distance) C4'-P energy: -14.156 bonds (distance) P-C4' energy: -14.974 flat angles C4'-P-C4' energy: -15.497 flat angles P-C4'-P energy: -7.301 tors. eta vs tors. theta energy: -0.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 484 Temperature: 0.900000 Total energy: -193.303479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.303479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.303479 (E_RNA) where: Base-Base interactions energy: -118.514 where: short stacking energy: -61.372 Base-Backbone interact. energy: -0.397 local terms energy: -74.392800 where: bonds (distance) C4'-P energy: -12.902 bonds (distance) P-C4' energy: -15.973 flat angles C4'-P-C4' energy: -17.378 flat angles P-C4'-P energy: -10.559 tors. eta vs tors. theta energy: -17.580 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: 2 ===================================== Write number: 484 Temperature: 0.950000 Total energy: -195.854973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.854973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.854973 (E_RNA) where: Base-Base interactions energy: -120.935 where: short stacking energy: -69.840 Base-Backbone interact. energy: -0.017 local terms energy: -74.903184 where: bonds (distance) C4'-P energy: -18.259 bonds (distance) P-C4' energy: -17.010 flat angles C4'-P-C4' energy: -14.183 flat angles P-C4'-P energy: -4.981 tors. eta vs tors. theta energy: -20.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 484 Temperature: 1.000000 Total energy: -142.911487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.911487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.911487 (E_RNA) where: Base-Base interactions energy: -84.917 where: short stacking energy: -48.686 Base-Backbone interact. energy: -0.007 local terms energy: -57.987485 where: bonds (distance) C4'-P energy: -15.619 bonds (distance) P-C4' energy: -18.684 flat angles C4'-P-C4' energy: -11.462 flat angles P-C4'-P energy: -6.945 tors. eta vs tors. theta energy: -5.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 484 Temperature: 1.050000 Total energy: -129.396238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.396238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.396238 (E_RNA) where: Base-Base interactions energy: -72.079 where: short stacking energy: -37.865 Base-Backbone interact. energy: -1.149 local terms energy: -56.168376 where: bonds (distance) C4'-P energy: -11.991 bonds (distance) P-C4' energy: -12.366 flat angles C4'-P-C4' energy: -14.158 flat angles P-C4'-P energy: -7.198 tors. eta vs tors. theta energy: -10.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 484 Temperature: 1.100000 Total energy: -97.141963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.141963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.141963 (E_RNA) where: Base-Base interactions energy: -46.409 where: short stacking energy: -43.232 Base-Backbone interact. energy: -0.060 local terms energy: -50.672770 where: bonds (distance) C4'-P energy: -15.088 bonds (distance) P-C4' energy: -12.540 flat angles C4'-P-C4' energy: -9.117 flat angles P-C4'-P energy: -11.151 tors. eta vs tors. theta energy: -2.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 484 Temperature: 1.150000 Total energy: -95.570823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.570823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.570823 (E_RNA) where: Base-Base interactions energy: -48.482 where: short stacking energy: -32.558 Base-Backbone interact. energy: -0.108 local terms energy: -46.980946 where: bonds (distance) C4'-P energy: -13.589 bonds (distance) P-C4' energy: -13.970 flat angles C4'-P-C4' energy: -14.793 flat angles P-C4'-P energy: -5.475 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: 7, replica: 3 ===================================== Write number: 484 Temperature: 1.200000 Total energy: -99.874676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.874676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.874676 (E_RNA) where: Base-Base interactions energy: -44.586 where: short stacking energy: -39.455 Base-Backbone interact. energy: -0.129 local terms energy: -55.159416 where: bonds (distance) C4'-P energy: -13.990 bonds (distance) P-C4' energy: -17.757 flat angles C4'-P-C4' energy: -9.308 flat angles P-C4'-P energy: -7.574 tors. eta vs tors. theta energy: -6.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 484 Temperature: 1.250000 Total energy: -97.448288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.448288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.448288 (E_RNA) where: Base-Base interactions energy: -41.385 where: short stacking energy: -27.878 Base-Backbone interact. energy: 0.233 local terms energy: -56.296798 where: bonds (distance) C4'-P energy: -9.547 bonds (distance) P-C4' energy: -17.598 flat angles C4'-P-C4' energy: -14.306 flat angles P-C4'-P energy: -9.435 tors. eta vs tors. theta energy: -5.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 484 Temperature: 1.300000 Total energy: -81.163026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.163026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.163026 (E_RNA) where: Base-Base interactions energy: -35.308 where: short stacking energy: -33.996 Base-Backbone interact. energy: -0.178 local terms energy: -45.677218 where: bonds (distance) C4'-P energy: -11.860 bonds (distance) P-C4' energy: -12.131 flat angles C4'-P-C4' energy: -10.136 flat angles P-C4'-P energy: -7.147 tors. eta vs tors. theta energy: -4.403 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: 10, replica: 8 ===================================== Write number: 484 Temperature: 1.350000 Total energy: -91.859941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.859941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.859941 (E_RNA) where: Base-Base interactions energy: -46.042 where: short stacking energy: -27.224 Base-Backbone interact. energy: -0.089 local terms energy: -45.729600 where: bonds (distance) C4'-P energy: -13.474 bonds (distance) P-C4' energy: -13.771 flat angles C4'-P-C4' energy: -11.916 flat angles P-C4'-P energy: -6.919 tors. eta vs tors. theta energy: 0.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 485 Temperature: 0.900000 Total energy: -200.505227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.505227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.505227 (E_RNA) where: Base-Base interactions energy: -121.397 where: short stacking energy: -55.090 Base-Backbone interact. energy: -0.304 local terms energy: -78.804118 where: bonds (distance) C4'-P energy: -17.220 bonds (distance) P-C4' energy: -14.986 flat angles C4'-P-C4' energy: -17.250 flat angles P-C4'-P energy: -14.496 tors. eta vs tors. theta energy: -14.854 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: 2, replica: 2 ===================================== Write number: 485 Temperature: 0.950000 Total energy: -192.800049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.800049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.800049 (E_RNA) where: Base-Base interactions energy: -115.630 where: short stacking energy: -66.911 Base-Backbone interact. energy: -0.088 local terms energy: -77.081949 where: bonds (distance) C4'-P energy: -15.411 bonds (distance) P-C4' energy: -17.325 flat angles C4'-P-C4' energy: -15.755 flat angles P-C4'-P energy: -10.936 tors. eta vs tors. theta energy: -17.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 485 Temperature: 1.000000 Total energy: -140.338403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.338403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.338403 (E_RNA) where: Base-Base interactions energy: -72.592 where: short stacking energy: -47.288 Base-Backbone interact. energy: -0.078 local terms energy: -67.668357 where: bonds (distance) C4'-P energy: -9.914 bonds (distance) P-C4' energy: -17.954 flat angles C4'-P-C4' energy: -13.273 flat angles P-C4'-P energy: -12.514 tors. eta vs tors. theta energy: -14.014 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: 4, replica: 7 ===================================== Write number: 485 Temperature: 1.050000 Total energy: -114.602096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.602096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.602096 (E_RNA) where: Base-Base interactions energy: -56.066 where: short stacking energy: -46.165 Base-Backbone interact. energy: -0.607 local terms energy: -57.928564 where: bonds (distance) C4'-P energy: -14.106 bonds (distance) P-C4' energy: -12.550 flat angles C4'-P-C4' energy: -15.618 flat angles P-C4'-P energy: -8.339 tors. eta vs tors. theta energy: -7.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 485 Temperature: 1.100000 Total energy: -118.675254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.675254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.675254 (E_RNA) where: Base-Base interactions energy: -60.164 where: short stacking energy: -43.572 Base-Backbone interact. energy: 0.780 local terms energy: -59.291634 where: bonds (distance) C4'-P energy: -14.194 bonds (distance) P-C4' energy: -17.978 flat angles C4'-P-C4' energy: -9.931 flat angles P-C4'-P energy: -3.519 tors. eta vs tors. theta energy: -13.669 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: 3 ===================================== Write number: 485 Temperature: 1.150000 Total energy: -99.671507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.671507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.671507 (E_RNA) where: Base-Base interactions energy: -42.248 where: short stacking energy: -33.879 Base-Backbone interact. energy: 0.373 local terms energy: -57.796966 where: bonds (distance) C4'-P energy: -15.845 bonds (distance) P-C4' energy: -16.618 flat angles C4'-P-C4' energy: -11.847 flat angles P-C4'-P energy: -5.004 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: 7, replica: 5 ===================================== Write number: 485 Temperature: 1.200000 Total energy: -97.307393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.307393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.307393 (E_RNA) where: Base-Base interactions energy: -43.261 where: short stacking energy: -29.666 Base-Backbone interact. energy: -0.064 local terms energy: -53.981875 where: bonds (distance) C4'-P energy: -14.504 bonds (distance) P-C4' energy: -16.333 flat angles C4'-P-C4' energy: -13.376 flat angles P-C4'-P energy: -5.710 tors. eta vs tors. theta energy: -4.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 485 Temperature: 1.250000 Total energy: -79.115399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.115399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.115399 (E_RNA) where: Base-Base interactions energy: -27.374 where: short stacking energy: -10.532 Base-Backbone interact. energy: -0.370 local terms energy: -51.371859 where: bonds (distance) C4'-P energy: -13.916 bonds (distance) P-C4' energy: -15.010 flat angles C4'-P-C4' energy: -13.648 flat angles P-C4'-P energy: -4.585 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: 9, replica: 1 ===================================== Write number: 485 Temperature: 1.300000 Total energy: -86.573721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.573721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.573721 (E_RNA) where: Base-Base interactions energy: -33.907 where: short stacking energy: -33.907 Base-Backbone interact. energy: -0.047 local terms energy: -52.619453 where: bonds (distance) C4'-P energy: -12.472 bonds (distance) P-C4' energy: -13.861 flat angles C4'-P-C4' energy: -15.650 flat angles P-C4'-P energy: -2.391 tors. eta vs tors. theta energy: -8.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 485 Temperature: 1.350000 Total energy: -86.172565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.172565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.172565 (E_RNA) where: Base-Base interactions energy: -41.075 where: short stacking energy: -18.300 Base-Backbone interact. energy: -0.992 local terms energy: -44.105471 where: bonds (distance) C4'-P energy: -12.073 bonds (distance) P-C4' energy: -13.148 flat angles C4'-P-C4' energy: -16.880 flat angles P-C4'-P energy: -3.277 tors. eta vs tors. theta energy: 1.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 486 Temperature: 0.900000 Total energy: -195.963612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.963612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.963612 (E_RNA) where: Base-Base interactions energy: -120.458 where: short stacking energy: -71.333 Base-Backbone interact. energy: -0.002 local terms energy: -75.504209 where: bonds (distance) C4'-P energy: -16.314 bonds (distance) P-C4' energy: -13.837 flat angles C4'-P-C4' energy: -15.813 flat angles P-C4'-P energy: -10.191 tors. eta vs tors. theta energy: -19.350 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: 9 ===================================== Write number: 486 Temperature: 0.950000 Total energy: -189.745668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.745668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.745668 (E_RNA) where: Base-Base interactions energy: -117.895 where: short stacking energy: -56.250 Base-Backbone interact. energy: -0.632 local terms energy: -71.219225 where: bonds (distance) C4'-P energy: -13.561 bonds (distance) P-C4' energy: -16.157 flat angles C4'-P-C4' energy: -17.337 flat angles P-C4'-P energy: -9.022 tors. eta vs tors. theta energy: -15.141 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: 3, replica: 10 ===================================== Write number: 486 Temperature: 1.000000 Total energy: -158.749400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.749400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.749400 (E_RNA) where: Base-Base interactions energy: -92.527 where: short stacking energy: -48.258 Base-Backbone interact. energy: 0.211 local terms energy: -66.432944 where: bonds (distance) C4'-P energy: -15.569 bonds (distance) P-C4' energy: -16.095 flat angles C4'-P-C4' energy: -15.568 flat angles P-C4'-P energy: -9.646 tors. eta vs tors. theta energy: -9.555 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: 7 ===================================== Write number: 486 Temperature: 1.050000 Total energy: -105.073767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.073767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.073767 (E_RNA) where: Base-Base interactions energy: -46.694 where: short stacking energy: -46.694 Base-Backbone interact. energy: -0.064 local terms energy: -58.315271 where: bonds (distance) C4'-P energy: -13.484 bonds (distance) P-C4' energy: -12.080 flat angles C4'-P-C4' energy: -14.603 flat angles P-C4'-P energy: -9.064 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: 5, replica: 3 ===================================== Write number: 486 Temperature: 1.100000 Total energy: -116.679210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.679210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.679210 (E_RNA) where: Base-Base interactions energy: -58.253 where: short stacking energy: -37.911 Base-Backbone interact. energy: -0.160 local terms energy: -58.265568 where: bonds (distance) C4'-P energy: -11.246 bonds (distance) P-C4' energy: -16.801 flat angles C4'-P-C4' energy: -14.657 flat angles P-C4'-P energy: -9.101 tors. eta vs tors. theta energy: -6.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 486 Temperature: 1.150000 Total energy: -97.990908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.990908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.990908 (E_RNA) where: Base-Base interactions energy: -35.246 where: short stacking energy: -35.246 Base-Backbone interact. energy: -0.229 local terms energy: -62.515057 where: bonds (distance) C4'-P energy: -9.774 bonds (distance) P-C4' energy: -15.088 flat angles C4'-P-C4' energy: -14.725 flat angles P-C4'-P energy: -10.337 tors. eta vs tors. theta energy: -12.591 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: 4 ===================================== Write number: 486 Temperature: 1.200000 Total energy: -98.501422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.501422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.501422 (E_RNA) where: Base-Base interactions energy: -40.365 where: short stacking energy: -40.365 Base-Backbone interact. energy: -0.018 local terms energy: -58.118405 where: bonds (distance) C4'-P energy: -11.175 bonds (distance) P-C4' energy: -18.158 flat angles C4'-P-C4' energy: -6.146 flat angles P-C4'-P energy: -8.218 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: 8, replica: 5 ===================================== Write number: 486 Temperature: 1.250000 Total energy: -95.823372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.823372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.823372 (E_RNA) where: Base-Base interactions energy: -45.591 where: short stacking energy: -29.299 Base-Backbone interact. energy: -0.216 local terms energy: -50.015763 where: bonds (distance) C4'-P energy: -13.539 bonds (distance) P-C4' energy: -14.530 flat angles C4'-P-C4' energy: -10.401 flat angles P-C4'-P energy: -8.224 tors. eta vs tors. theta energy: -3.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 486 Temperature: 1.300000 Total energy: -77.181328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.181328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.181328 (E_RNA) where: Base-Base interactions energy: -24.145 where: short stacking energy: -24.145 Base-Backbone interact. energy: -0.195 local terms energy: -52.841347 where: bonds (distance) C4'-P energy: -16.077 bonds (distance) P-C4' energy: -16.761 flat angles C4'-P-C4' energy: -14.127 flat angles P-C4'-P energy: -10.937 tors. eta vs tors. theta energy: 5.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 486 Temperature: 1.350000 Total energy: -78.250601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.250601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.250601 (E_RNA) where: Base-Base interactions energy: -31.151 where: short stacking energy: -32.151 Base-Backbone interact. energy: -0.078 local terms energy: -47.021093 where: bonds (distance) C4'-P energy: -9.124 bonds (distance) P-C4' energy: -13.700 flat angles C4'-P-C4' energy: -6.874 flat angles P-C4'-P energy: -9.803 tors. eta vs tors. theta energy: -7.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 487 Temperature: 0.900000 Total energy: -207.451904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.451904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.451904 (E_RNA) where: Base-Base interactions energy: -123.735 where: short stacking energy: -70.840 Base-Backbone interact. energy: -0.087 local terms energy: -83.630496 where: bonds (distance) C4'-P energy: -16.128 bonds (distance) P-C4' energy: -16.829 flat angles C4'-P-C4' energy: -16.496 flat angles P-C4'-P energy: -13.025 tors. eta vs tors. theta energy: -21.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 487 Temperature: 0.950000 Total energy: -185.750824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.750824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.750824 (E_RNA) where: Base-Base interactions energy: -113.054 where: short stacking energy: -55.797 Base-Backbone interact. energy: -0.735 local terms energy: -71.961535 where: bonds (distance) C4'-P energy: -13.590 bonds (distance) P-C4' energy: -15.535 flat angles C4'-P-C4' energy: -17.926 flat angles P-C4'-P energy: -13.068 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: 3, replica: 10 ===================================== Write number: 487 Temperature: 1.000000 Total energy: -167.039264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.039264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.039264 (E_RNA) where: Base-Base interactions energy: -102.080 where: short stacking energy: -57.375 Base-Backbone interact. energy: -0.023 local terms energy: -64.935840 where: bonds (distance) C4'-P energy: -14.733 bonds (distance) P-C4' energy: -14.613 flat angles C4'-P-C4' energy: -13.781 flat angles P-C4'-P energy: -10.123 tors. eta vs tors. theta energy: -11.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 487 Temperature: 1.050000 Total energy: -125.410210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.410210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.410210 (E_RNA) where: Base-Base interactions energy: -71.669 where: short stacking energy: -38.858 Base-Backbone interact. energy: -0.141 local terms energy: -53.600479 where: bonds (distance) C4'-P energy: -14.661 bonds (distance) P-C4' energy: -14.300 flat angles C4'-P-C4' energy: -10.602 flat angles P-C4'-P energy: -9.251 tors. eta vs tors. theta energy: -4.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 487 Temperature: 1.100000 Total energy: -105.288786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.288786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.288786 (E_RNA) where: Base-Base interactions energy: -43.574 where: short stacking energy: -35.728 Base-Backbone interact. energy: -0.241 local terms energy: -61.473158 where: bonds (distance) C4'-P energy: -15.287 bonds (distance) P-C4' energy: -14.233 flat angles C4'-P-C4' energy: -16.206 flat angles P-C4'-P energy: -9.064 tors. eta vs tors. theta energy: -6.683 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: 6, replica: 6 ===================================== Write number: 487 Temperature: 1.150000 Total energy: -102.174364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.174364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.174364 (E_RNA) where: Base-Base interactions energy: -44.833 where: short stacking energy: -29.265 Base-Backbone interact. energy: -0.030 local terms energy: -57.311150 where: bonds (distance) C4'-P energy: -15.366 bonds (distance) P-C4' energy: -16.442 flat angles C4'-P-C4' energy: -16.240 flat angles P-C4'-P energy: -2.976 tors. eta vs tors. theta energy: -6.287 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: 4 ===================================== Write number: 487 Temperature: 1.200000 Total energy: -98.980735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.980735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.980735 (E_RNA) where: Base-Base interactions energy: -31.553 where: short stacking energy: -31.553 Base-Backbone interact. energy: -0.100 local terms energy: -67.327947 where: bonds (distance) C4'-P energy: -15.176 bonds (distance) P-C4' energy: -15.737 flat angles C4'-P-C4' energy: -16.590 flat angles P-C4'-P energy: -9.097 tors. eta vs tors. theta energy: -10.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 487 Temperature: 1.250000 Total energy: -89.622284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.622284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.622284 (E_RNA) where: Base-Base interactions energy: -31.243 where: short stacking energy: -30.835 Base-Backbone interact. energy: 0.539 local terms energy: -58.918133 where: bonds (distance) C4'-P energy: -13.695 bonds (distance) P-C4' energy: -14.065 flat angles C4'-P-C4' energy: -12.590 flat angles P-C4'-P energy: -9.648 tors. eta vs tors. theta energy: -8.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 487 Temperature: 1.300000 Total energy: -90.305281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.305281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.305281 (E_RNA) where: Base-Base interactions energy: -44.358 where: short stacking energy: -22.116 Base-Backbone interact. energy: -0.498 local terms energy: -45.448896 where: bonds (distance) C4'-P energy: -15.530 bonds (distance) P-C4' energy: -12.469 flat angles C4'-P-C4' energy: -13.287 flat angles P-C4'-P energy: -6.623 tors. eta vs tors. theta energy: 2.461 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: 1 ===================================== Write number: 487 Temperature: 1.350000 Total energy: -71.969709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.969709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.969709 (E_RNA) where: Base-Base interactions energy: -27.695 where: short stacking energy: -12.202 Base-Backbone interact. energy: -0.739 local terms energy: -43.536423 where: bonds (distance) C4'-P energy: -15.540 bonds (distance) P-C4' energy: -15.223 flat angles C4'-P-C4' energy: -7.957 flat angles P-C4'-P energy: -5.005 tors. eta vs tors. theta energy: 0.188 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: 488 Temperature: 0.900000 Total energy: -202.378389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.378389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.378389 (E_RNA) where: Base-Base interactions energy: -123.538 where: short stacking energy: -67.989 Base-Backbone interact. energy: -0.011 local terms energy: -78.829109 where: bonds (distance) C4'-P energy: -15.990 bonds (distance) P-C4' energy: -14.992 flat angles C4'-P-C4' energy: -16.040 flat angles P-C4'-P energy: -9.217 tors. eta vs tors. theta energy: -22.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 488 Temperature: 0.950000 Total energy: -180.160070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.160070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.160070 (E_RNA) where: Base-Base interactions energy: -113.309 where: short stacking energy: -54.716 Base-Backbone interact. energy: -0.286 local terms energy: -66.565242 where: bonds (distance) C4'-P energy: -13.090 bonds (distance) P-C4' energy: -15.737 flat angles C4'-P-C4' energy: -15.285 flat angles P-C4'-P energy: -10.189 tors. eta vs tors. theta energy: -12.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 488 Temperature: 1.000000 Total energy: -161.181849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.181849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.181849 (E_RNA) where: Base-Base interactions energy: -90.483 where: short stacking energy: -52.334 Base-Backbone interact. energy: -0.663 local terms energy: -70.035655 where: bonds (distance) C4'-P energy: -14.860 bonds (distance) P-C4' energy: -18.612 flat angles C4'-P-C4' energy: -13.030 flat angles P-C4'-P energy: -6.916 tors. eta vs tors. theta energy: -16.618 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: 3 ===================================== Write number: 488 Temperature: 1.050000 Total energy: -128.453779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.453779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.453779 (E_RNA) where: Base-Base interactions energy: -67.361 where: short stacking energy: -39.408 Base-Backbone interact. energy: -0.676 local terms energy: -60.416700 where: bonds (distance) C4'-P energy: -12.574 bonds (distance) P-C4' energy: -12.835 flat angles C4'-P-C4' energy: -16.898 flat angles P-C4'-P energy: -11.696 tors. eta vs tors. theta energy: -6.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 488 Temperature: 1.100000 Total energy: -109.467832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.467832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.467832 (E_RNA) where: Base-Base interactions energy: -50.490 where: short stacking energy: -35.146 Base-Backbone interact. energy: -0.831 local terms energy: -58.146595 where: bonds (distance) C4'-P energy: -12.674 bonds (distance) P-C4' energy: -14.197 flat angles C4'-P-C4' energy: -16.062 flat angles P-C4'-P energy: -9.641 tors. eta vs tors. theta energy: -5.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 488 Temperature: 1.150000 Total energy: -93.458768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.458768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.458768 (E_RNA) where: Base-Base interactions energy: -36.449 where: short stacking energy: -36.449 Base-Backbone interact. energy: -0.019 local terms energy: -56.990612 where: bonds (distance) C4'-P energy: -13.429 bonds (distance) P-C4' energy: -11.235 flat angles C4'-P-C4' energy: -12.048 flat angles P-C4'-P energy: -8.638 tors. eta vs tors. theta energy: -11.641 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: 4 ===================================== Write number: 488 Temperature: 1.200000 Total energy: -87.989949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.989949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.989949 (E_RNA) where: Base-Base interactions energy: -39.179 where: short stacking energy: -27.623 Base-Backbone interact. energy: -0.159 local terms energy: -48.651705 where: bonds (distance) C4'-P energy: -15.433 bonds (distance) P-C4' energy: -11.074 flat angles C4'-P-C4' energy: -13.019 flat angles P-C4'-P energy: -8.465 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: 8, replica: 8 ===================================== Write number: 488 Temperature: 1.250000 Total energy: -87.973384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.973384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.973384 (E_RNA) where: Base-Base interactions energy: -30.640 where: short stacking energy: -26.670 Base-Backbone interact. energy: -0.128 local terms energy: -57.205438 where: bonds (distance) C4'-P energy: -15.037 bonds (distance) P-C4' energy: -16.258 flat angles C4'-P-C4' energy: -12.936 flat angles P-C4'-P energy: -9.702 tors. eta vs tors. theta energy: -3.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 488 Temperature: 1.300000 Total energy: -82.890356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.890356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.890356 (E_RNA) where: Base-Base interactions energy: -36.342 where: short stacking energy: -24.212 Base-Backbone interact. energy: -0.081 local terms energy: -46.467498 where: bonds (distance) C4'-P energy: -11.684 bonds (distance) P-C4' energy: -12.926 flat angles C4'-P-C4' energy: -13.586 flat angles P-C4'-P energy: -7.178 tors. eta vs tors. theta energy: -1.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 488 Temperature: 1.350000 Total energy: -85.570519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.570519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.570519 (E_RNA) where: Base-Base interactions energy: -34.562 where: short stacking energy: -34.562 Base-Backbone interact. energy: -0.031 local terms energy: -50.977370 where: bonds (distance) C4'-P energy: -15.225 bonds (distance) P-C4' energy: -10.150 flat angles C4'-P-C4' energy: -14.857 flat angles P-C4'-P energy: -2.929 tors. eta vs tors. theta energy: -7.817 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: 1, replica: 2 ===================================== Write number: 489 Temperature: 0.900000 Total energy: -195.670392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.670392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.670392 (E_RNA) where: Base-Base interactions energy: -119.603 where: short stacking energy: -65.871 Base-Backbone interact. energy: -0.025 local terms energy: -76.042189 where: bonds (distance) C4'-P energy: -14.555 bonds (distance) P-C4' energy: -16.876 flat angles C4'-P-C4' energy: -17.264 flat angles P-C4'-P energy: -14.063 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: 2, replica: 9 ===================================== Write number: 489 Temperature: 0.950000 Total energy: -184.161778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.161778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.161778 (E_RNA) where: Base-Base interactions energy: -112.532 where: short stacking energy: -57.628 Base-Backbone interact. energy: -0.248 local terms energy: -71.382331 where: bonds (distance) C4'-P energy: -16.765 bonds (distance) P-C4' energy: -15.602 flat angles C4'-P-C4' energy: -14.957 flat angles P-C4'-P energy: -12.088 tors. eta vs tors. theta energy: -11.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 489 Temperature: 1.000000 Total energy: -172.823742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.823742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.823742 (E_RNA) where: Base-Base interactions energy: -103.043 where: short stacking energy: -55.867 Base-Backbone interact. energy: 0.116 local terms energy: -69.896227 where: bonds (distance) C4'-P energy: -16.114 bonds (distance) P-C4' energy: -16.851 flat angles C4'-P-C4' energy: -13.266 flat angles P-C4'-P energy: -10.575 tors. eta vs tors. theta energy: -13.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 489 Temperature: 1.050000 Total energy: -119.853751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.853751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.853751 (E_RNA) where: Base-Base interactions energy: -57.926 where: short stacking energy: -34.075 Base-Backbone interact. energy: -0.255 local terms energy: -61.672381 where: bonds (distance) C4'-P energy: -15.219 bonds (distance) P-C4' energy: -15.541 flat angles C4'-P-C4' energy: -15.603 flat angles P-C4'-P energy: -9.584 tors. eta vs tors. theta energy: -5.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 489 Temperature: 1.100000 Total energy: -108.200581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.200581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.200581 (E_RNA) where: Base-Base interactions energy: -54.462 where: short stacking energy: -40.155 Base-Backbone interact. energy: -0.367 local terms energy: -53.370891 where: bonds (distance) C4'-P energy: -13.105 bonds (distance) P-C4' energy: -15.797 flat angles C4'-P-C4' energy: -12.227 flat angles P-C4'-P energy: -7.065 tors. eta vs tors. theta energy: -5.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 489 Temperature: 1.150000 Total energy: -94.521387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.521387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.521387 (E_RNA) where: Base-Base interactions energy: -35.790 where: short stacking energy: -35.041 Base-Backbone interact. energy: -0.239 local terms energy: -58.492042 where: bonds (distance) C4'-P energy: -12.758 bonds (distance) P-C4' energy: -17.031 flat angles C4'-P-C4' energy: -13.792 flat angles P-C4'-P energy: -10.107 tors. eta vs tors. theta energy: -4.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 489 Temperature: 1.200000 Total energy: -85.201867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.201867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.201867 (E_RNA) where: Base-Base interactions energy: -30.319 where: short stacking energy: -30.319 Base-Backbone interact. energy: -0.040 local terms energy: -54.842783 where: bonds (distance) C4'-P energy: -12.550 bonds (distance) P-C4' energy: -15.681 flat angles C4'-P-C4' energy: -13.211 flat angles P-C4'-P energy: -6.209 tors. eta vs tors. theta energy: -7.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 489 Temperature: 1.250000 Total energy: -95.989761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.989761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.989761 (E_RNA) where: Base-Base interactions energy: -34.729 where: short stacking energy: -34.617 Base-Backbone interact. energy: -0.194 local terms energy: -61.066695 where: bonds (distance) C4'-P energy: -11.441 bonds (distance) P-C4' energy: -18.193 flat angles C4'-P-C4' energy: -12.235 flat angles P-C4'-P energy: -9.228 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: 9, replica: 8 ===================================== Write number: 489 Temperature: 1.300000 Total energy: -81.507638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.507638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.507638 (E_RNA) where: Base-Base interactions energy: -35.712 where: short stacking energy: -30.088 Base-Backbone interact. energy: -0.594 local terms energy: -45.201772 where: bonds (distance) C4'-P energy: -11.547 bonds (distance) P-C4' energy: -14.448 flat angles C4'-P-C4' energy: -11.798 flat angles P-C4'-P energy: -7.191 tors. eta vs tors. theta energy: -0.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 489 Temperature: 1.350000 Total energy: -78.643666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.643666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.643666 (E_RNA) where: Base-Base interactions energy: -30.821 where: short stacking energy: -23.654 Base-Backbone interact. energy: -0.265 local terms energy: -47.557631 where: bonds (distance) C4'-P energy: -6.803 bonds (distance) P-C4' energy: -17.230 flat angles C4'-P-C4' energy: -14.221 flat angles P-C4'-P energy: -4.764 tors. eta vs tors. theta energy: -4.539 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: 1, replica: 2 ===================================== Write number: 490 Temperature: 0.900000 Total energy: -200.291288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.291288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.291288 (E_RNA) where: Base-Base interactions energy: -124.499 where: short stacking energy: -69.270 Base-Backbone interact. energy: -0.002 local terms energy: -75.789603 where: bonds (distance) C4'-P energy: -15.456 bonds (distance) P-C4' energy: -17.749 flat angles C4'-P-C4' energy: -14.626 flat angles P-C4'-P energy: -10.607 tors. eta vs tors. theta energy: -17.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 490 Temperature: 0.950000 Total energy: -184.351367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.351367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.351367 (E_RNA) where: Base-Base interactions energy: -125.220 where: short stacking energy: -45.758 Base-Backbone interact. energy: -0.264 local terms energy: -58.867735 where: bonds (distance) C4'-P energy: -14.584 bonds (distance) P-C4' energy: -16.610 flat angles C4'-P-C4' energy: -11.846 flat angles P-C4'-P energy: -9.481 tors. eta vs tors. theta energy: -6.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 490 Temperature: 1.000000 Total energy: -153.527834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.527834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.527834 (E_RNA) where: Base-Base interactions energy: -90.043 where: short stacking energy: -43.157 Base-Backbone interact. energy: -0.741 local terms energy: -62.743248 where: bonds (distance) C4'-P energy: -14.736 bonds (distance) P-C4' energy: -13.576 flat angles C4'-P-C4' energy: -14.032 flat angles P-C4'-P energy: -12.123 tors. eta vs tors. theta energy: -8.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 490 Temperature: 1.050000 Total energy: -120.719101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.719101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.719101 (E_RNA) where: Base-Base interactions energy: -64.239 where: short stacking energy: -49.368 Base-Backbone interact. energy: -0.094 local terms energy: -56.385898 where: bonds (distance) C4'-P energy: -12.508 bonds (distance) P-C4' energy: -16.298 flat angles C4'-P-C4' energy: -8.426 flat angles P-C4'-P energy: -11.568 tors. eta vs tors. theta energy: -7.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 490 Temperature: 1.100000 Total energy: -118.151587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.151587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.151587 (E_RNA) where: Base-Base interactions energy: -66.194 where: short stacking energy: -44.529 Base-Backbone interact. energy: -1.110 local terms energy: -50.847731 where: bonds (distance) C4'-P energy: -9.678 bonds (distance) P-C4' energy: -12.221 flat angles C4'-P-C4' energy: -12.160 flat angles P-C4'-P energy: -7.855 tors. eta vs tors. theta energy: -8.933 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: 6, replica: 7 ===================================== Write number: 490 Temperature: 1.150000 Total energy: -108.758707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.758707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.758707 (E_RNA) where: Base-Base interactions energy: -55.028 where: short stacking energy: -34.084 Base-Backbone interact. energy: -0.215 local terms energy: -53.516237 where: bonds (distance) C4'-P energy: -11.760 bonds (distance) P-C4' energy: -16.816 flat angles C4'-P-C4' energy: -15.456 flat angles P-C4'-P energy: -9.210 tors. eta vs tors. theta energy: -0.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 490 Temperature: 1.200000 Total energy: -85.143987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.143987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.143987 (E_RNA) where: Base-Base interactions energy: -34.878 where: short stacking energy: -34.513 Base-Backbone interact. energy: -0.061 local terms energy: -50.204919 where: bonds (distance) C4'-P energy: -9.978 bonds (distance) P-C4' energy: -13.555 flat angles C4'-P-C4' energy: -13.181 flat angles P-C4'-P energy: -6.409 tors. eta vs tors. theta energy: -7.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 490 Temperature: 1.250000 Total energy: -89.528496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.528496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.528496 (E_RNA) where: Base-Base interactions energy: -38.596 where: short stacking energy: -37.364 Base-Backbone interact. energy: -0.248 local terms energy: -50.684134 where: bonds (distance) C4'-P energy: -10.596 bonds (distance) P-C4' energy: -8.325 flat angles C4'-P-C4' energy: -15.927 flat angles P-C4'-P energy: -9.821 tors. eta vs tors. theta energy: -6.016 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: 5 ===================================== Write number: 490 Temperature: 1.300000 Total energy: -83.480747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.480747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.480747 (E_RNA) where: Base-Base interactions energy: -27.049 where: short stacking energy: -24.051 Base-Backbone interact. energy: -0.603 local terms energy: -55.828614 where: bonds (distance) C4'-P energy: -13.821 bonds (distance) P-C4' energy: -10.134 flat angles C4'-P-C4' energy: -12.777 flat angles P-C4'-P energy: -12.605 tors. eta vs tors. theta energy: -6.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 490 Temperature: 1.350000 Total energy: -81.378630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.378630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.378630 (E_RNA) where: Base-Base interactions energy: -31.491 where: short stacking energy: -27.497 Base-Backbone interact. energy: -0.221 local terms energy: -49.666108 where: bonds (distance) C4'-P energy: -12.426 bonds (distance) P-C4' energy: -13.779 flat angles C4'-P-C4' energy: -7.672 flat angles P-C4'-P energy: -9.302 tors. eta vs tors. theta energy: -6.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 491 Temperature: 0.900000 Total energy: -207.340584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.340584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.340584 (E_RNA) where: Base-Base interactions energy: -130.430 where: short stacking energy: -65.235 Base-Backbone interact. energy: -0.059 local terms energy: -76.851707 where: bonds (distance) C4'-P energy: -16.989 bonds (distance) P-C4' energy: -12.236 flat angles C4'-P-C4' energy: -16.075 flat angles P-C4'-P energy: -11.640 tors. eta vs tors. theta energy: -19.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 491 Temperature: 0.950000 Total energy: -182.422599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.422599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.422599 (E_RNA) where: Base-Base interactions energy: -117.568 where: short stacking energy: -51.170 Base-Backbone interact. energy: -0.245 local terms energy: -64.609001 where: bonds (distance) C4'-P energy: -15.733 bonds (distance) P-C4' energy: -16.647 flat angles C4'-P-C4' energy: -10.417 flat angles P-C4'-P energy: -9.514 tors. eta vs tors. theta energy: -12.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 491 Temperature: 1.000000 Total energy: -161.610521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.610521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.610521 (E_RNA) where: Base-Base interactions energy: -95.540 where: short stacking energy: -44.166 Base-Backbone interact. energy: 1.141 local terms energy: -67.210954 where: bonds (distance) C4'-P energy: -13.014 bonds (distance) P-C4' energy: -15.297 flat angles C4'-P-C4' energy: -17.128 flat angles P-C4'-P energy: -9.893 tors. eta vs tors. theta energy: -11.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 491 Temperature: 1.050000 Total energy: -126.513762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.513762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.513762 (E_RNA) where: Base-Base interactions energy: -73.177 where: short stacking energy: -49.430 Base-Backbone interact. energy: -0.044 local terms energy: -53.292350 where: bonds (distance) C4'-P energy: -15.254 bonds (distance) P-C4' energy: -17.305 flat angles C4'-P-C4' energy: -4.318 flat angles P-C4'-P energy: -5.309 tors. eta vs tors. theta energy: -11.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 491 Temperature: 1.100000 Total energy: -105.127824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.127824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.127824 (E_RNA) where: Base-Base interactions energy: -51.862 where: short stacking energy: -33.123 Base-Backbone interact. energy: -0.132 local terms energy: -53.133723 where: bonds (distance) C4'-P energy: -11.862 bonds (distance) P-C4' energy: -15.135 flat angles C4'-P-C4' energy: -12.445 flat angles P-C4'-P energy: -12.342 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: 6, replica: 7 ===================================== Write number: 491 Temperature: 1.150000 Total energy: -98.530836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.530836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.530836 (E_RNA) where: Base-Base interactions energy: -50.746 where: short stacking energy: -28.387 Base-Backbone interact. energy: -0.109 local terms energy: -47.675931 where: bonds (distance) C4'-P energy: -9.922 bonds (distance) P-C4' energy: -15.293 flat angles C4'-P-C4' energy: -12.897 flat angles P-C4'-P energy: -10.908 tors. eta vs tors. theta energy: 1.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 491 Temperature: 1.200000 Total energy: -90.351435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.351435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.351435 (E_RNA) where: Base-Base interactions energy: -36.108 where: short stacking energy: -35.660 Base-Backbone interact. energy: -0.583 local terms energy: -53.660844 where: bonds (distance) C4'-P energy: -9.641 bonds (distance) P-C4' energy: -14.846 flat angles C4'-P-C4' energy: -11.671 flat angles P-C4'-P energy: -8.978 tors. eta vs tors. theta energy: -8.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 491 Temperature: 1.250000 Total energy: -77.511021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.511021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.511021 (E_RNA) where: Base-Base interactions energy: -30.181 where: short stacking energy: -14.994 Base-Backbone interact. energy: -0.187 local terms energy: -47.142512 where: bonds (distance) C4'-P energy: -13.091 bonds (distance) P-C4' energy: -13.304 flat angles C4'-P-C4' energy: -11.920 flat angles P-C4'-P energy: -10.726 tors. eta vs tors. theta energy: 1.899 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: 9, replica: 4 ===================================== Write number: 491 Temperature: 1.300000 Total energy: -83.693523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.693523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.693523 (E_RNA) where: Base-Base interactions energy: -33.774 where: short stacking energy: -30.120 Base-Backbone interact. energy: 0.102 local terms energy: -50.021236 where: bonds (distance) C4'-P energy: -7.942 bonds (distance) P-C4' energy: -16.458 flat angles C4'-P-C4' energy: -13.751 flat angles P-C4'-P energy: -8.925 tors. eta vs tors. theta energy: -2.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 491 Temperature: 1.350000 Total energy: -81.319366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.319366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.319366 (E_RNA) where: Base-Base interactions energy: -36.509 where: short stacking energy: -36.434 Base-Backbone interact. energy: -0.025 local terms energy: -44.784573 where: bonds (distance) C4'-P energy: -6.159 bonds (distance) P-C4' energy: -11.523 flat angles C4'-P-C4' energy: -9.179 flat angles P-C4'-P energy: -8.237 tors. eta vs tors. theta energy: -9.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 492 Temperature: 0.900000 Total energy: -210.855009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.855009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.855009 (E_RNA) where: Base-Base interactions energy: -126.684 where: short stacking energy: -75.849 Base-Backbone interact. energy: -1.067 local terms energy: -83.104526 where: bonds (distance) C4'-P energy: -14.189 bonds (distance) P-C4' energy: -16.332 flat angles C4'-P-C4' energy: -16.654 flat angles P-C4'-P energy: -13.199 tors. eta vs tors. theta energy: -22.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 492 Temperature: 0.950000 Total energy: -192.082943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.082943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.082943 (E_RNA) where: Base-Base interactions energy: -124.253 where: short stacking energy: -48.531 Base-Backbone interact. energy: -0.416 local terms energy: -67.413766 where: bonds (distance) C4'-P energy: -16.147 bonds (distance) P-C4' energy: -15.301 flat angles C4'-P-C4' energy: -16.199 flat angles P-C4'-P energy: -13.293 tors. eta vs tors. theta energy: -6.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 492 Temperature: 1.000000 Total energy: -164.860696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.860696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.860696 (E_RNA) where: Base-Base interactions energy: -94.873 where: short stacking energy: -56.498 Base-Backbone interact. energy: -0.382 local terms energy: -69.605037 where: bonds (distance) C4'-P energy: -15.550 bonds (distance) P-C4' energy: -13.440 flat angles C4'-P-C4' energy: -15.581 flat angles P-C4'-P energy: -9.124 tors. eta vs tors. theta energy: -15.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 492 Temperature: 1.050000 Total energy: -124.127852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.127852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.127852 (E_RNA) where: Base-Base interactions energy: -57.580 where: short stacking energy: -40.835 Base-Backbone interact. energy: -0.008 local terms energy: -66.540334 where: bonds (distance) C4'-P energy: -14.206 bonds (distance) P-C4' energy: -17.224 flat angles C4'-P-C4' energy: -17.386 flat angles P-C4'-P energy: -13.142 tors. eta vs tors. theta energy: -4.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 492 Temperature: 1.100000 Total energy: -107.808939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.808939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.808939 (E_RNA) where: Base-Base interactions energy: -48.570 where: short stacking energy: -46.878 Base-Backbone interact. energy: -0.101 local terms energy: -59.138163 where: bonds (distance) C4'-P energy: -12.366 bonds (distance) P-C4' energy: -15.717 flat angles C4'-P-C4' energy: -13.893 flat angles P-C4'-P energy: -5.058 tors. eta vs tors. theta energy: -12.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 492 Temperature: 1.150000 Total energy: -98.210189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.210189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.210189 (E_RNA) where: Base-Base interactions energy: -49.738 where: short stacking energy: -36.164 Base-Backbone interact. energy: -0.257 local terms energy: -48.215140 where: bonds (distance) C4'-P energy: -11.285 bonds (distance) P-C4' energy: -13.094 flat angles C4'-P-C4' energy: -13.030 flat angles P-C4'-P energy: -4.277 tors. eta vs tors. theta energy: -6.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 492 Temperature: 1.200000 Total energy: -87.762552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.762552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.762552 (E_RNA) where: Base-Base interactions energy: -36.026 where: short stacking energy: -32.169 Base-Backbone interact. energy: -0.115 local terms energy: -51.621065 where: bonds (distance) C4'-P energy: -10.435 bonds (distance) P-C4' energy: -15.523 flat angles C4'-P-C4' energy: -13.572 flat angles P-C4'-P energy: -8.621 tors. eta vs tors. theta energy: -3.471 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: 8, replica: 1 ===================================== Write number: 492 Temperature: 1.250000 Total energy: -84.974577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.974577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.974577 (E_RNA) where: Base-Base interactions energy: -32.295 where: short stacking energy: -18.553 Base-Backbone interact. energy: -0.130 local terms energy: -52.549071 where: bonds (distance) C4'-P energy: -15.808 bonds (distance) P-C4' energy: -16.805 flat angles C4'-P-C4' energy: -11.506 flat angles P-C4'-P energy: -10.442 tors. eta vs tors. theta energy: 2.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 492 Temperature: 1.300000 Total energy: -81.720036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.720036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.720036 (E_RNA) where: Base-Base interactions energy: -28.387 where: short stacking energy: -28.387 Base-Backbone interact. energy: -0.057 local terms energy: -53.276243 where: bonds (distance) C4'-P energy: -16.139 bonds (distance) P-C4' energy: -13.246 flat angles C4'-P-C4' energy: -12.335 flat angles P-C4'-P energy: -9.530 tors. eta vs tors. theta energy: -2.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 492 Temperature: 1.350000 Total energy: -92.108218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.108218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.108218 (E_RNA) where: Base-Base interactions energy: -46.720 where: short stacking energy: -36.308 Base-Backbone interact. energy: -0.231 local terms energy: -45.157024 where: bonds (distance) C4'-P energy: -15.184 bonds (distance) P-C4' energy: -14.386 flat angles C4'-P-C4' energy: -9.968 flat angles P-C4'-P energy: -2.989 tors. eta vs tors. theta energy: -2.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 493 Temperature: 0.900000 Total energy: -195.675640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.675640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.675640 (E_RNA) where: Base-Base interactions energy: -119.061 where: short stacking energy: -68.787 Base-Backbone interact. energy: -0.345 local terms energy: -76.269182 where: bonds (distance) C4'-P energy: -16.960 bonds (distance) P-C4' energy: -13.532 flat angles C4'-P-C4' energy: -16.610 flat angles P-C4'-P energy: -10.153 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: 2, replica: 9 ===================================== Write number: 493 Temperature: 0.950000 Total energy: -193.624393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.624393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.624393 (E_RNA) where: Base-Base interactions energy: -127.259 where: short stacking energy: -54.266 Base-Backbone interact. energy: -0.439 local terms energy: -65.926640 where: bonds (distance) C4'-P energy: -12.115 bonds (distance) P-C4' energy: -16.758 flat angles C4'-P-C4' energy: -13.993 flat angles P-C4'-P energy: -8.890 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: 3, replica: 10 ===================================== Write number: 493 Temperature: 1.000000 Total energy: -161.533387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.533387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.533387 (E_RNA) where: Base-Base interactions energy: -86.531 where: short stacking energy: -52.145 Base-Backbone interact. energy: -0.107 local terms energy: -74.894982 where: bonds (distance) C4'-P energy: -16.881 bonds (distance) P-C4' energy: -16.713 flat angles C4'-P-C4' energy: -15.905 flat angles P-C4'-P energy: -12.367 tors. eta vs tors. theta energy: -13.029 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: 493 Temperature: 1.050000 Total energy: -119.453559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.453559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.453559 (E_RNA) where: Base-Base interactions energy: -71.919 where: short stacking energy: -41.458 Base-Backbone interact. energy: 1.715 local terms energy: -49.249318 where: bonds (distance) C4'-P energy: -14.993 bonds (distance) P-C4' energy: -10.405 flat angles C4'-P-C4' energy: -8.899 flat angles P-C4'-P energy: -7.266 tors. eta vs tors. theta energy: -7.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 493 Temperature: 1.100000 Total energy: -108.158072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.158072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.158072 (E_RNA) where: Base-Base interactions energy: -44.013 where: short stacking energy: -33.363 Base-Backbone interact. energy: -0.452 local terms energy: -63.692915 where: bonds (distance) C4'-P energy: -15.018 bonds (distance) P-C4' energy: -16.064 flat angles C4'-P-C4' energy: -14.144 flat angles P-C4'-P energy: -9.037 tors. eta vs tors. theta energy: -9.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 493 Temperature: 1.150000 Total energy: -93.175577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.175577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.175577 (E_RNA) where: Base-Base interactions energy: -38.781 where: short stacking energy: -38.781 Base-Backbone interact. energy: 0.101 local terms energy: -54.494989 where: bonds (distance) C4'-P energy: -15.304 bonds (distance) P-C4' energy: -15.522 flat angles C4'-P-C4' energy: -10.129 flat angles P-C4'-P energy: -9.097 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: 7, replica: 5 ===================================== Write number: 493 Temperature: 1.200000 Total energy: -97.420131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.420131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.420131 (E_RNA) where: Base-Base interactions energy: -45.817 where: short stacking energy: -41.568 Base-Backbone interact. energy: 0.861 local terms energy: -52.464514 where: bonds (distance) C4'-P energy: -15.630 bonds (distance) P-C4' energy: -14.094 flat angles C4'-P-C4' energy: -13.312 flat angles P-C4'-P energy: -5.376 tors. eta vs tors. theta energy: -4.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 493 Temperature: 1.250000 Total energy: -82.243209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.243209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.243209 (E_RNA) where: Base-Base interactions energy: -27.949 where: short stacking energy: -22.414 Base-Backbone interact. energy: -0.439 local terms energy: -53.855180 where: bonds (distance) C4'-P energy: -16.342 bonds (distance) P-C4' energy: -17.132 flat angles C4'-P-C4' energy: -9.387 flat angles P-C4'-P energy: -10.243 tors. eta vs tors. theta energy: -0.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 493 Temperature: 1.300000 Total energy: -86.305702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.305702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.305702 (E_RNA) where: Base-Base interactions energy: -36.258 where: short stacking energy: -35.507 Base-Backbone interact. energy: -0.008 local terms energy: -50.040166 where: bonds (distance) C4'-P energy: -14.123 bonds (distance) P-C4' energy: -9.991 flat angles C4'-P-C4' energy: -12.872 flat angles P-C4'-P energy: -8.095 tors. eta vs tors. theta energy: -4.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 493 Temperature: 1.350000 Total energy: -74.634370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.634370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.634370 (E_RNA) where: Base-Base interactions energy: -26.795 where: short stacking energy: -26.069 Base-Backbone interact. energy: -0.347 local terms energy: -47.492381 where: bonds (distance) C4'-P energy: -12.674 bonds (distance) P-C4' energy: -12.411 flat angles C4'-P-C4' energy: -6.715 flat angles P-C4'-P energy: -12.121 tors. eta vs tors. theta energy: -3.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 494 Temperature: 0.900000 Total energy: -205.434192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.434192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.434192 (E_RNA) where: Base-Base interactions energy: -123.614 where: short stacking energy: -73.414 Base-Backbone interact. energy: -0.002 local terms energy: -81.817674 where: bonds (distance) C4'-P energy: -17.175 bonds (distance) P-C4' energy: -15.107 flat angles C4'-P-C4' energy: -15.659 flat angles P-C4'-P energy: -11.935 tors. eta vs tors. theta energy: -21.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 494 Temperature: 0.950000 Total energy: -188.306263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.306263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.306263 (E_RNA) where: Base-Base interactions energy: -119.211 where: short stacking energy: -50.906 Base-Backbone interact. energy: 0.742 local terms energy: -69.836993 where: bonds (distance) C4'-P energy: -15.813 bonds (distance) P-C4' energy: -16.229 flat angles C4'-P-C4' energy: -16.970 flat angles P-C4'-P energy: -9.790 tors. eta vs tors. theta energy: -11.035 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: 10 ===================================== Write number: 494 Temperature: 1.000000 Total energy: -158.830702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.830702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.830702 (E_RNA) where: Base-Base interactions energy: -96.485 where: short stacking energy: -50.363 Base-Backbone interact. energy: -0.948 local terms energy: -61.397989 where: bonds (distance) C4'-P energy: -13.077 bonds (distance) P-C4' energy: -14.507 flat angles C4'-P-C4' energy: -10.591 flat angles P-C4'-P energy: -9.905 tors. eta vs tors. theta energy: -13.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 494 Temperature: 1.050000 Total energy: -97.017746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.017746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.017746 (E_RNA) where: Base-Base interactions energy: -37.502 where: short stacking energy: -37.502 Base-Backbone interact. energy: -0.150 local terms energy: -59.365504 where: bonds (distance) C4'-P energy: -15.955 bonds (distance) P-C4' energy: -17.939 flat angles C4'-P-C4' energy: -14.149 flat angles P-C4'-P energy: -5.974 tors. eta vs tors. theta energy: -5.349 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: 7 ===================================== Write number: 494 Temperature: 1.100000 Total energy: -104.067517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.067517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.067517 (E_RNA) where: Base-Base interactions energy: -47.000 where: short stacking energy: -46.669 Base-Backbone interact. energy: -0.003 local terms energy: -57.064338 where: bonds (distance) C4'-P energy: -8.948 bonds (distance) P-C4' energy: -9.308 flat angles C4'-P-C4' energy: -15.462 flat angles P-C4'-P energy: -12.110 tors. eta vs tors. theta energy: -11.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 494 Temperature: 1.150000 Total energy: -118.560343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.560343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.560343 (E_RNA) where: Base-Base interactions energy: -57.928 where: short stacking energy: -45.354 Base-Backbone interact. energy: 0.146 local terms energy: -60.778211 where: bonds (distance) C4'-P energy: -14.007 bonds (distance) P-C4' energy: -15.403 flat angles C4'-P-C4' energy: -17.289 flat angles P-C4'-P energy: -7.220 tors. eta vs tors. theta energy: -6.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 494 Temperature: 1.200000 Total energy: -92.835161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.835161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.835161 (E_RNA) where: Base-Base interactions energy: -40.720 where: short stacking energy: -34.994 Base-Backbone interact. energy: -0.063 local terms energy: -52.052454 where: bonds (distance) C4'-P energy: -12.911 bonds (distance) P-C4' energy: -15.928 flat angles C4'-P-C4' energy: -15.183 flat angles P-C4'-P energy: -6.730 tors. eta vs tors. theta energy: -1.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 494 Temperature: 1.250000 Total energy: -86.746240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.746240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.746240 (E_RNA) where: Base-Base interactions energy: -33.760 where: short stacking energy: -27.403 Base-Backbone interact. energy: -0.151 local terms energy: -52.834603 where: bonds (distance) C4'-P energy: -12.843 bonds (distance) P-C4' energy: -15.005 flat angles C4'-P-C4' energy: -13.990 flat angles P-C4'-P energy: -3.743 tors. eta vs tors. theta energy: -7.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 494 Temperature: 1.300000 Total energy: -84.071463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.071463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.071463 (E_RNA) where: Base-Base interactions energy: -39.639 where: short stacking energy: -39.639 Base-Backbone interact. energy: 0.584 local terms energy: -45.016694 where: bonds (distance) C4'-P energy: -10.725 bonds (distance) P-C4' energy: -11.567 flat angles C4'-P-C4' energy: -12.191 flat angles P-C4'-P energy: -3.854 tors. eta vs tors. theta energy: -6.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 494 Temperature: 1.350000 Total energy: -65.563227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -65.563227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -65.563227 (E_RNA) where: Base-Base interactions energy: -23.290 where: short stacking energy: -21.918 Base-Backbone interact. energy: -0.437 local terms energy: -41.836499 where: bonds (distance) C4'-P energy: -14.963 bonds (distance) P-C4' energy: -9.790 flat angles C4'-P-C4' energy: -14.569 flat angles P-C4'-P energy: -6.857 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: 2 ===================================== Write number: 495 Temperature: 0.900000 Total energy: -202.957531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.957531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.957531 (E_RNA) where: Base-Base interactions energy: -121.873 where: short stacking energy: -69.732 Base-Backbone interact. energy: -0.001 local terms energy: -81.083911 where: bonds (distance) C4'-P energy: -16.118 bonds (distance) P-C4' energy: -18.447 flat angles C4'-P-C4' energy: -16.560 flat angles P-C4'-P energy: -9.947 tors. eta vs tors. theta energy: -20.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 495 Temperature: 0.950000 Total energy: -189.392896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.392896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.392896 (E_RNA) where: Base-Base interactions energy: -127.164 where: short stacking energy: -53.651 Base-Backbone interact. energy: -0.340 local terms energy: -61.888136 where: bonds (distance) C4'-P energy: -13.801 bonds (distance) P-C4' energy: -16.295 flat angles C4'-P-C4' energy: -12.698 flat angles P-C4'-P energy: -12.049 tors. eta vs tors. theta energy: -7.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 495 Temperature: 1.000000 Total energy: -161.460291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.460291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.460291 (E_RNA) where: Base-Base interactions energy: -98.573 where: short stacking energy: -57.569 Base-Backbone interact. energy: -0.040 local terms energy: -62.846554 where: bonds (distance) C4'-P energy: -12.419 bonds (distance) P-C4' energy: -12.813 flat angles C4'-P-C4' energy: -15.378 flat angles P-C4'-P energy: -8.324 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: 4, replica: 7 ===================================== Write number: 495 Temperature: 1.050000 Total energy: -121.841633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.841633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.841633 (E_RNA) where: Base-Base interactions energy: -60.300 where: short stacking energy: -48.239 Base-Backbone interact. energy: -0.213 local terms energy: -61.328402 where: bonds (distance) C4'-P energy: -14.212 bonds (distance) P-C4' energy: -13.979 flat angles C4'-P-C4' energy: -12.540 flat angles P-C4'-P energy: -8.710 tors. eta vs tors. theta energy: -11.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 495 Temperature: 1.100000 Total energy: -99.418093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.418093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.418093 (E_RNA) where: Base-Base interactions energy: -40.359 where: short stacking energy: -38.336 Base-Backbone interact. energy: -0.193 local terms energy: -58.866185 where: bonds (distance) C4'-P energy: -16.041 bonds (distance) P-C4' energy: -15.124 flat angles C4'-P-C4' energy: -13.164 flat angles P-C4'-P energy: -8.320 tors. eta vs tors. theta energy: -6.218 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: 5 ===================================== Write number: 495 Temperature: 1.150000 Total energy: -101.107540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.107540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.107540 (E_RNA) where: Base-Base interactions energy: -48.314 where: short stacking energy: -34.166 Base-Backbone interact. energy: -0.055 local terms energy: -52.738553 where: bonds (distance) C4'-P energy: -15.010 bonds (distance) P-C4' energy: -10.353 flat angles C4'-P-C4' energy: -8.296 flat angles P-C4'-P energy: -10.772 tors. eta vs tors. theta energy: -8.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 495 Temperature: 1.200000 Total energy: -93.564743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.564743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.564743 (E_RNA) where: Base-Base interactions energy: -39.188 where: short stacking energy: -25.613 Base-Backbone interact. energy: -0.374 local terms energy: -54.002634 where: bonds (distance) C4'-P energy: -16.007 bonds (distance) P-C4' energy: -14.368 flat angles C4'-P-C4' energy: -11.295 flat angles P-C4'-P energy: -11.530 tors. eta vs tors. theta energy: -0.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 495 Temperature: 1.250000 Total energy: -93.283497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.283497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.283497 (E_RNA) where: Base-Base interactions energy: -49.334 where: short stacking energy: -42.129 Base-Backbone interact. energy: 1.250 local terms energy: -45.199465 where: bonds (distance) C4'-P energy: -10.336 bonds (distance) P-C4' energy: -11.566 flat angles C4'-P-C4' energy: -9.370 flat angles P-C4'-P energy: -7.098 tors. eta vs tors. theta energy: -6.830 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: 1 ===================================== Write number: 495 Temperature: 1.300000 Total energy: -83.265141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.265141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.265141 (E_RNA) where: Base-Base interactions energy: -40.453 where: short stacking energy: -26.766 Base-Backbone interact. energy: -0.330 local terms energy: -42.482340 where: bonds (distance) C4'-P energy: -15.031 bonds (distance) P-C4' energy: -12.722 flat angles C4'-P-C4' energy: -9.334 flat angles P-C4'-P energy: -7.495 tors. eta vs tors. theta energy: 2.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 495 Temperature: 1.350000 Total energy: -79.301588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.301588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.301588 (E_RNA) where: Base-Base interactions energy: -22.960 where: short stacking energy: -22.960 Base-Backbone interact. energy: -0.071 local terms energy: -56.270199 where: bonds (distance) C4'-P energy: -16.847 bonds (distance) P-C4' energy: -15.667 flat angles C4'-P-C4' energy: -12.964 flat angles P-C4'-P energy: -6.475 tors. eta vs tors. theta energy: -4.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 496 Temperature: 0.900000 Total energy: -202.299514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.299514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.299514 (E_RNA) where: Base-Base interactions energy: -121.141 where: short stacking energy: -71.614 Base-Backbone interact. energy: -0.089 local terms energy: -81.069758 where: bonds (distance) C4'-P energy: -16.707 bonds (distance) P-C4' energy: -15.308 flat angles C4'-P-C4' energy: -15.329 flat angles P-C4'-P energy: -12.296 tors. eta vs tors. theta energy: -21.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 496 Temperature: 0.950000 Total energy: -193.415977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.415977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.415977 (E_RNA) where: Base-Base interactions energy: -126.794 where: short stacking energy: -55.582 Base-Backbone interact. energy: -1.149 local terms energy: -65.473848 where: bonds (distance) C4'-P energy: -15.087 bonds (distance) P-C4' energy: -14.041 flat angles C4'-P-C4' energy: -17.315 flat angles P-C4'-P energy: -9.596 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: 3, replica: 10 ===================================== Write number: 496 Temperature: 1.000000 Total energy: -153.861355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.861355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.861355 (E_RNA) where: Base-Base interactions energy: -84.407 where: short stacking energy: -48.094 Base-Backbone interact. energy: -0.011 local terms energy: -69.443222 where: bonds (distance) C4'-P energy: -15.726 bonds (distance) P-C4' energy: -16.608 flat angles C4'-P-C4' energy: -12.885 flat angles P-C4'-P energy: -11.706 tors. eta vs tors. theta energy: -12.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 496 Temperature: 1.050000 Total energy: -123.784237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.784237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.784237 (E_RNA) where: Base-Base interactions energy: -63.195 where: short stacking energy: -38.386 Base-Backbone interact. energy: -0.105 local terms energy: -60.484180 where: bonds (distance) C4'-P energy: -13.419 bonds (distance) P-C4' energy: -15.037 flat angles C4'-P-C4' energy: -15.985 flat angles P-C4'-P energy: -10.701 tors. eta vs tors. theta energy: -5.342 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: 5 ===================================== Write number: 496 Temperature: 1.100000 Total energy: -103.954088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.954088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.954088 (E_RNA) where: Base-Base interactions energy: -56.983 where: short stacking energy: -27.634 Base-Backbone interact. energy: -1.014 local terms energy: -45.957195 where: bonds (distance) C4'-P energy: -13.644 bonds (distance) P-C4' energy: -11.899 flat angles C4'-P-C4' energy: -14.227 flat angles P-C4'-P energy: -5.727 tors. eta vs tors. theta energy: -0.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 496 Temperature: 1.150000 Total energy: -99.960572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.960572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.960572 (E_RNA) where: Base-Base interactions energy: -49.730 where: short stacking energy: -26.765 Base-Backbone interact. energy: 0.086 local terms energy: -50.317050 where: bonds (distance) C4'-P energy: -10.145 bonds (distance) P-C4' energy: -13.689 flat angles C4'-P-C4' energy: -13.330 flat angles P-C4'-P energy: -11.898 tors. eta vs tors. theta energy: -1.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 496 Temperature: 1.200000 Total energy: -99.329748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.329748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.329748 (E_RNA) where: Base-Base interactions energy: -46.631 where: short stacking energy: -46.631 Base-Backbone interact. energy: -0.100 local terms energy: -52.598680 where: bonds (distance) C4'-P energy: -6.686 bonds (distance) P-C4' energy: -10.508 flat angles C4'-P-C4' energy: -12.189 flat angles P-C4'-P energy: -10.434 tors. eta vs tors. theta energy: -12.781 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: 6 ===================================== Write number: 496 Temperature: 1.250000 Total energy: -102.414014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.414014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.414014 (E_RNA) where: Base-Base interactions energy: -37.619 where: short stacking energy: -37.619 Base-Backbone interact. energy: -0.010 local terms energy: -64.785424 where: bonds (distance) C4'-P energy: -15.427 bonds (distance) P-C4' energy: -18.943 flat angles C4'-P-C4' energy: -10.833 flat angles P-C4'-P energy: -11.555 tors. eta vs tors. theta energy: -8.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 496 Temperature: 1.300000 Total energy: -85.772862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.772862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.772862 (E_RNA) where: Base-Base interactions energy: -30.581 where: short stacking energy: -30.581 Base-Backbone interact. energy: -0.010 local terms energy: -55.181527 where: bonds (distance) C4'-P energy: -12.509 bonds (distance) P-C4' energy: -17.985 flat angles C4'-P-C4' energy: -12.803 flat angles P-C4'-P energy: -6.866 tors. eta vs tors. theta energy: -5.018 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: 10, replica: 1 ===================================== Write number: 496 Temperature: 1.350000 Total energy: -80.680098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.680098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.680098 (E_RNA) where: Base-Base interactions energy: -25.097 where: short stacking energy: -17.319 Base-Backbone interact. energy: -0.225 local terms energy: -55.358476 where: bonds (distance) C4'-P energy: -13.036 bonds (distance) P-C4' energy: -14.854 flat angles C4'-P-C4' energy: -13.288 flat angles P-C4'-P energy: -8.627 tors. eta vs tors. theta energy: -5.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 497 Temperature: 0.900000 Total energy: -192.550951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.550951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.550951 (E_RNA) where: Base-Base interactions energy: -112.354 where: short stacking energy: -59.953 Base-Backbone interact. energy: -0.003 local terms energy: -80.193163 where: bonds (distance) C4'-P energy: -17.158 bonds (distance) P-C4' energy: -16.861 flat angles C4'-P-C4' energy: -18.185 flat angles P-C4'-P energy: -9.627 tors. eta vs tors. theta energy: -18.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 497 Temperature: 0.950000 Total energy: -192.777060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.777060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.777060 (E_RNA) where: Base-Base interactions energy: -124.908 where: short stacking energy: -45.499 Base-Backbone interact. energy: -1.545 local terms energy: -66.323380 where: bonds (distance) C4'-P energy: -15.221 bonds (distance) P-C4' energy: -14.420 flat angles C4'-P-C4' energy: -15.542 flat angles P-C4'-P energy: -11.205 tors. eta vs tors. theta energy: -9.936 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: 497 Temperature: 1.000000 Total energy: -146.645257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.645257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.645257 (E_RNA) where: Base-Base interactions energy: -84.844 where: short stacking energy: -49.745 Base-Backbone interact. energy: -0.256 local terms energy: -61.545653 where: bonds (distance) C4'-P energy: -15.213 bonds (distance) P-C4' energy: -15.388 flat angles C4'-P-C4' energy: -10.037 flat angles P-C4'-P energy: -8.137 tors. eta vs tors. theta energy: -12.771 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: 7 ===================================== Write number: 497 Temperature: 1.050000 Total energy: -117.787459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.787459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.787459 (E_RNA) where: Base-Base interactions energy: -61.807 where: short stacking energy: -43.748 Base-Backbone interact. energy: 1.364 local terms energy: -57.344076 where: bonds (distance) C4'-P energy: -13.220 bonds (distance) P-C4' energy: -14.906 flat angles C4'-P-C4' energy: -9.755 flat angles P-C4'-P energy: -9.388 tors. eta vs tors. theta energy: -10.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 497 Temperature: 1.100000 Total energy: -119.284558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.284558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.284558 (E_RNA) where: Base-Base interactions energy: -49.010 where: short stacking energy: -49.010 Base-Backbone interact. energy: -0.000 local terms energy: -70.274560 where: bonds (distance) C4'-P energy: -14.441 bonds (distance) P-C4' energy: -13.933 flat angles C4'-P-C4' energy: -18.262 flat angles P-C4'-P energy: -11.240 tors. eta vs tors. theta energy: -12.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 497 Temperature: 1.150000 Total energy: -108.936832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.936832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.936832 (E_RNA) where: Base-Base interactions energy: -53.212 where: short stacking energy: -27.481 Base-Backbone interact. energy: -0.144 local terms energy: -55.580806 where: bonds (distance) C4'-P energy: -15.481 bonds (distance) P-C4' energy: -11.082 flat angles C4'-P-C4' energy: -12.114 flat angles P-C4'-P energy: -11.461 tors. eta vs tors. theta energy: -5.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 497 Temperature: 1.200000 Total energy: -88.209832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.209832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.209832 (E_RNA) where: Base-Base interactions energy: -34.223 where: short stacking energy: -32.766 Base-Backbone interact. energy: -0.238 local terms energy: -53.749626 where: bonds (distance) C4'-P energy: -13.030 bonds (distance) P-C4' energy: -13.011 flat angles C4'-P-C4' energy: -13.257 flat angles P-C4'-P energy: -7.381 tors. eta vs tors. theta energy: -7.071 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: 8 ===================================== Write number: 497 Temperature: 1.250000 Total energy: -80.707355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.707355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.707355 (E_RNA) where: Base-Base interactions energy: -26.738 where: short stacking energy: -26.738 Base-Backbone interact. energy: -0.180 local terms energy: -53.789257 where: bonds (distance) C4'-P energy: -11.632 bonds (distance) P-C4' energy: -15.452 flat angles C4'-P-C4' energy: -12.159 flat angles P-C4'-P energy: -9.890 tors. eta vs tors. theta energy: -4.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 497 Temperature: 1.300000 Total energy: -79.798370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.798370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.798370 (E_RNA) where: Base-Base interactions energy: -28.566 where: short stacking energy: -23.394 Base-Backbone interact. energy: -0.187 local terms energy: -51.045527 where: bonds (distance) C4'-P energy: -16.617 bonds (distance) P-C4' energy: -11.501 flat angles C4'-P-C4' energy: -13.717 flat angles P-C4'-P energy: -7.805 tors. eta vs tors. theta energy: -1.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 497 Temperature: 1.350000 Total energy: -78.601060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.601060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.601060 (E_RNA) where: Base-Base interactions energy: -37.312 where: short stacking energy: -22.858 Base-Backbone interact. energy: -0.330 local terms energy: -40.958980 where: bonds (distance) C4'-P energy: -4.886 bonds (distance) P-C4' energy: -15.441 flat angles C4'-P-C4' energy: -10.735 flat angles P-C4'-P energy: -9.907 tors. eta vs tors. theta energy: 0.009 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: 498 Temperature: 0.900000 Total energy: -196.627925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.627925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.627925 (E_RNA) where: Base-Base interactions energy: -128.751 where: short stacking energy: -54.269 Base-Backbone interact. energy: -0.474 local terms energy: -67.403358 where: bonds (distance) C4'-P energy: -15.577 bonds (distance) P-C4' energy: -16.477 flat angles C4'-P-C4' energy: -14.489 flat angles P-C4'-P energy: -10.653 tors. eta vs tors. theta energy: -10.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 498 Temperature: 0.950000 Total energy: -194.503407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.503407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.503407 (E_RNA) where: Base-Base interactions energy: -118.898 where: short stacking energy: -74.284 Base-Backbone interact. energy: 0.237 local terms energy: -75.843001 where: bonds (distance) C4'-P energy: -12.772 bonds (distance) P-C4' energy: -14.955 flat angles C4'-P-C4' energy: -15.940 flat angles P-C4'-P energy: -9.123 tors. eta vs tors. theta energy: -23.053 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: 10 ===================================== Write number: 498 Temperature: 1.000000 Total energy: -161.757074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.757074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.757074 (E_RNA) where: Base-Base interactions energy: -89.473 where: short stacking energy: -52.265 Base-Backbone interact. energy: -0.451 local terms energy: -71.833480 where: bonds (distance) C4'-P energy: -15.957 bonds (distance) P-C4' energy: -14.769 flat angles C4'-P-C4' energy: -16.215 flat angles P-C4'-P energy: -7.878 tors. eta vs tors. theta energy: -17.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 498 Temperature: 1.050000 Total energy: -126.759264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.759264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.759264 (E_RNA) where: Base-Base interactions energy: -57.137 where: short stacking energy: -46.062 Base-Backbone interact. energy: -0.333 local terms energy: -69.288962 where: bonds (distance) C4'-P energy: -14.939 bonds (distance) P-C4' energy: -18.401 flat angles C4'-P-C4' energy: -15.263 flat angles P-C4'-P energy: -9.679 tors. eta vs tors. theta energy: -11.007 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: 498 Temperature: 1.100000 Total energy: -116.575699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.575699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.575699 (E_RNA) where: Base-Base interactions energy: -55.570 where: short stacking energy: -39.403 Base-Backbone interact. energy: -0.138 local terms energy: -60.866946 where: bonds (distance) C4'-P energy: -8.845 bonds (distance) P-C4' energy: -15.476 flat angles C4'-P-C4' energy: -15.099 flat angles P-C4'-P energy: -12.114 tors. eta vs tors. theta energy: -9.332 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: 6, replica: 5 ===================================== Write number: 498 Temperature: 1.150000 Total energy: -110.957508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.957508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.957508 (E_RNA) where: Base-Base interactions energy: -47.368 where: short stacking energy: -47.368 Base-Backbone interact. energy: -0.025 local terms energy: -63.564826 where: bonds (distance) C4'-P energy: -15.054 bonds (distance) P-C4' energy: -11.076 flat angles C4'-P-C4' energy: -14.970 flat angles P-C4'-P energy: -7.455 tors. eta vs tors. theta energy: -15.010 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: 7, replica: 8 ===================================== Write number: 498 Temperature: 1.200000 Total energy: -88.037979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.037979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.037979 (E_RNA) where: Base-Base interactions energy: -35.977 where: short stacking energy: -33.360 Base-Backbone interact. energy: -0.128 local terms energy: -51.932578 where: bonds (distance) C4'-P energy: -13.531 bonds (distance) P-C4' energy: -17.280 flat angles C4'-P-C4' energy: -5.013 flat angles P-C4'-P energy: -10.164 tors. eta vs tors. theta energy: -5.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 498 Temperature: 1.250000 Total energy: -85.484169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.484169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.484169 (E_RNA) where: Base-Base interactions energy: -35.992 where: short stacking energy: -31.836 Base-Backbone interact. energy: -0.132 local terms energy: -49.360216 where: bonds (distance) C4'-P energy: -10.883 bonds (distance) P-C4' energy: -12.955 flat angles C4'-P-C4' energy: -14.978 flat angles P-C4'-P energy: -5.991 tors. eta vs tors. theta energy: -4.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 498 Temperature: 1.300000 Total energy: -91.702791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.702791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.702791 (E_RNA) where: Base-Base interactions energy: -41.614 where: short stacking energy: -30.693 Base-Backbone interact. energy: -0.165 local terms energy: -49.923765 where: bonds (distance) C4'-P energy: -9.988 bonds (distance) P-C4' energy: -16.213 flat angles C4'-P-C4' energy: -14.792 flat angles P-C4'-P energy: -5.012 tors. eta vs tors. theta energy: -3.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 498 Temperature: 1.350000 Total energy: -73.848844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.848844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.848844 (E_RNA) where: Base-Base interactions energy: -32.612 where: short stacking energy: -26.509 Base-Backbone interact. energy: 1.499 local terms energy: -42.736341 where: bonds (distance) C4'-P energy: -10.390 bonds (distance) P-C4' energy: -12.473 flat angles C4'-P-C4' energy: -10.610 flat angles P-C4'-P energy: -8.454 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: 9 ===================================== Write number: 499 Temperature: 0.900000 Total energy: -195.360625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.360625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.360625 (E_RNA) where: Base-Base interactions energy: -123.771 where: short stacking energy: -51.376 Base-Backbone interact. energy: -0.122 local terms energy: -71.468125 where: bonds (distance) C4'-P energy: -15.758 bonds (distance) P-C4' energy: -14.989 flat angles C4'-P-C4' energy: -14.408 flat angles P-C4'-P energy: -11.386 tors. eta vs tors. theta energy: -14.927 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: 499 Temperature: 0.950000 Total energy: -192.933748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.933748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.933748 (E_RNA) where: Base-Base interactions energy: -117.699 where: short stacking energy: -69.711 Base-Backbone interact. energy: -0.205 local terms energy: -75.030394 where: bonds (distance) C4'-P energy: -14.397 bonds (distance) P-C4' energy: -17.087 flat angles C4'-P-C4' energy: -17.629 flat angles P-C4'-P energy: -8.786 tors. eta vs tors. theta energy: -17.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 499 Temperature: 1.000000 Total energy: -175.385113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.385113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.385113 (E_RNA) where: Base-Base interactions energy: -99.102 where: short stacking energy: -48.608 Base-Backbone interact. energy: -0.136 local terms energy: -76.146906 where: bonds (distance) C4'-P energy: -17.183 bonds (distance) P-C4' energy: -15.526 flat angles C4'-P-C4' energy: -16.909 flat angles P-C4'-P energy: -9.513 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: 4, replica: 7 ===================================== Write number: 499 Temperature: 1.050000 Total energy: -116.790190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.790190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.790190 (E_RNA) where: Base-Base interactions energy: -54.663 where: short stacking energy: -47.707 Base-Backbone interact. energy: -0.208 local terms energy: -61.919226 where: bonds (distance) C4'-P energy: -14.356 bonds (distance) P-C4' energy: -14.097 flat angles C4'-P-C4' energy: -10.995 flat angles P-C4'-P energy: -11.526 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: 5, replica: 3 ===================================== Write number: 499 Temperature: 1.100000 Total energy: -101.216626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.216626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.216626 (E_RNA) where: Base-Base interactions energy: -54.708 where: short stacking energy: -28.760 Base-Backbone interact. energy: -0.401 local terms energy: -46.107376 where: bonds (distance) C4'-P energy: -10.029 bonds (distance) P-C4' energy: -11.872 flat angles C4'-P-C4' energy: -9.930 flat angles P-C4'-P energy: -8.275 tors. eta vs tors. theta energy: -6.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 499 Temperature: 1.150000 Total energy: -103.329390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.329390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.329390 (E_RNA) where: Base-Base interactions energy: -42.003 where: short stacking energy: -29.273 Base-Backbone interact. energy: -0.181 local terms energy: -61.146075 where: bonds (distance) C4'-P energy: -13.499 bonds (distance) P-C4' energy: -15.905 flat angles C4'-P-C4' energy: -14.426 flat angles P-C4'-P energy: -13.235 tors. eta vs tors. theta energy: -4.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 499 Temperature: 1.200000 Total energy: -98.955666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.955666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.955666 (E_RNA) where: Base-Base interactions energy: -40.246 where: short stacking energy: -40.246 Base-Backbone interact. energy: -0.127 local terms energy: -58.582441 where: bonds (distance) C4'-P energy: -10.880 bonds (distance) P-C4' energy: -14.821 flat angles C4'-P-C4' energy: -14.033 flat angles P-C4'-P energy: -8.886 tors. eta vs tors. theta energy: -9.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 499 Temperature: 1.250000 Total energy: -96.735230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.735230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.735230 (E_RNA) where: Base-Base interactions energy: -48.054 where: short stacking energy: -29.626 Base-Backbone interact. energy: -0.240 local terms energy: -48.441196 where: bonds (distance) C4'-P energy: -8.998 bonds (distance) P-C4' energy: -12.081 flat angles C4'-P-C4' energy: -15.974 flat angles P-C4'-P energy: -7.992 tors. eta vs tors. theta energy: -3.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 499 Temperature: 1.300000 Total energy: -76.023624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.023624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.023624 (E_RNA) where: Base-Base interactions energy: -20.238 where: short stacking energy: -19.660 Base-Backbone interact. energy: -0.192 local terms energy: -55.593667 where: bonds (distance) C4'-P energy: -14.790 bonds (distance) P-C4' energy: -16.431 flat angles C4'-P-C4' energy: -12.328 flat angles P-C4'-P energy: -8.611 tors. eta vs tors. theta energy: -3.434 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: 10, replica: 6 ===================================== Write number: 499 Temperature: 1.350000 Total energy: -74.427203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.427203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.427203 (E_RNA) where: Base-Base interactions energy: -29.933 where: short stacking energy: -24.899 Base-Backbone interact. energy: -0.107 local terms energy: -44.387767 where: bonds (distance) C4'-P energy: -14.959 bonds (distance) P-C4' energy: -11.140 flat angles C4'-P-C4' energy: -11.105 flat angles P-C4'-P energy: -6.757 tors. eta vs tors. theta energy: -0.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 500 Temperature: 0.900000 Total energy: -201.368145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.368145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.368145 (E_RNA) where: Base-Base interactions energy: -118.771 where: short stacking energy: -67.002 Base-Backbone interact. energy: -0.017 local terms energy: -82.580157 where: bonds (distance) C4'-P energy: -17.357 bonds (distance) P-C4' energy: -16.992 flat angles C4'-P-C4' energy: -14.426 flat angles P-C4'-P energy: -14.250 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: 2, replica: 9 ===================================== Write number: 500 Temperature: 0.950000 Total energy: -178.277359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.277359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.277359 (E_RNA) where: Base-Base interactions energy: -110.508 where: short stacking energy: -52.258 Base-Backbone interact. energy: -0.873 local terms energy: -66.895829 where: bonds (distance) C4'-P energy: -14.020 bonds (distance) P-C4' energy: -16.317 flat angles C4'-P-C4' energy: -12.056 flat angles P-C4'-P energy: -10.459 tors. eta vs tors. theta energy: -14.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 500 Temperature: 1.000000 Total energy: -181.045118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.045118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.045118 (E_RNA) where: Base-Base interactions energy: -114.142 where: short stacking energy: -60.125 Base-Backbone interact. energy: -0.673 local terms energy: -66.229450 where: bonds (distance) C4'-P energy: -12.178 bonds (distance) P-C4' energy: -16.511 flat angles C4'-P-C4' energy: -13.394 flat angles P-C4'-P energy: -7.467 tors. eta vs tors. theta energy: -16.680 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: 7 ===================================== Write number: 500 Temperature: 1.050000 Total energy: -108.442230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.442230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.442230 (E_RNA) where: Base-Base interactions energy: -47.501 where: short stacking energy: -44.345 Base-Backbone interact. energy: -0.044 local terms energy: -60.897328 where: bonds (distance) C4'-P energy: -11.296 bonds (distance) P-C4' energy: -15.067 flat angles C4'-P-C4' energy: -16.855 flat angles P-C4'-P energy: -8.569 tors. eta vs tors. theta energy: -9.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 500 Temperature: 1.100000 Total energy: -166.845987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.845987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.845987 (E_RNA) where: Base-Base interactions energy: -101.707 where: short stacking energy: -58.819 Base-Backbone interact. energy: -0.011 local terms energy: -65.128287 where: bonds (distance) C4'-P energy: -11.954 bonds (distance) P-C4' energy: -14.082 flat angles C4'-P-C4' energy: -15.442 flat angles P-C4'-P energy: -8.997 tors. eta vs tors. theta energy: -14.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 500 Temperature: 1.150000 Total energy: -95.656052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.656052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.656052 (E_RNA) where: Base-Base interactions energy: -48.051 where: short stacking energy: -43.421 Base-Backbone interact. energy: -0.395 local terms energy: -47.210794 where: bonds (distance) C4'-P energy: -14.103 bonds (distance) P-C4' energy: -15.061 flat angles C4'-P-C4' energy: -10.506 flat angles P-C4'-P energy: -5.773 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: 7, replica: 1 ===================================== Write number: 500 Temperature: 1.200000 Total energy: -88.818998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.818998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.818998 (E_RNA) where: Base-Base interactions energy: -40.663 where: short stacking energy: -39.715 Base-Backbone interact. energy: 0.411 local terms energy: -48.567063 where: bonds (distance) C4'-P energy: -11.374 bonds (distance) P-C4' energy: -13.982 flat angles C4'-P-C4' energy: -14.211 flat angles P-C4'-P energy: -2.369 tors. eta vs tors. theta energy: -6.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 500 Temperature: 1.250000 Total energy: -79.773065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.773065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.773065 (E_RNA) where: Base-Base interactions energy: -31.229 where: short stacking energy: -21.120 Base-Backbone interact. energy: 5.420 local terms energy: -53.963806 where: bonds (distance) C4'-P energy: -12.724 bonds (distance) P-C4' energy: -14.614 flat angles C4'-P-C4' energy: -13.178 flat angles P-C4'-P energy: -10.993 tors. eta vs tors. theta energy: -2.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 500 Temperature: 1.300000 Total energy: -95.751370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.751370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.751370 (E_RNA) where: Base-Base interactions energy: -38.922 where: short stacking energy: -38.922 Base-Backbone interact. energy: -0.016 local terms energy: -56.812652 where: bonds (distance) C4'-P energy: -12.661 bonds (distance) P-C4' energy: -12.538 flat angles C4'-P-C4' energy: -14.276 flat angles P-C4'-P energy: -11.608 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: 10, replica: 4 ===================================== Write number: 500 Temperature: 1.350000 Total energy: -72.915260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.915260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.915260 (E_RNA) where: Base-Base interactions energy: -23.233 where: short stacking energy: -19.323 Base-Backbone interact. energy: -0.007 local terms energy: -49.675946 where: bonds (distance) C4'-P energy: -10.489 bonds (distance) P-C4' energy: -15.275 flat angles C4'-P-C4' energy: -14.267 flat angles P-C4'-P energy: -11.083 tors. eta vs tors. theta energy: 1.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 501 Temperature: 0.900000 Total energy: -193.230301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.230301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.230301 (E_RNA) where: Base-Base interactions energy: -118.743 where: short stacking energy: -67.698 Base-Backbone interact. energy: -0.002 local terms energy: -74.485186 where: bonds (distance) C4'-P energy: -14.605 bonds (distance) P-C4' energy: -16.319 flat angles C4'-P-C4' energy: -15.203 flat angles P-C4'-P energy: -11.292 tors. eta vs tors. theta energy: -17.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 501 Temperature: 0.950000 Total energy: -175.244915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.244915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.244915 (E_RNA) where: Base-Base interactions energy: -94.652 where: short stacking energy: -52.335 Base-Backbone interact. energy: -0.956 local terms energy: -79.636074 where: bonds (distance) C4'-P energy: -16.968 bonds (distance) P-C4' energy: -14.646 flat angles C4'-P-C4' energy: -17.285 flat angles P-C4'-P energy: -13.665 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: 3, replica: 10 ===================================== Write number: 501 Temperature: 1.000000 Total energy: -178.331468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.331468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.331468 (E_RNA) where: Base-Base interactions energy: -106.071 where: short stacking energy: -55.916 Base-Backbone interact. energy: -0.414 local terms energy: -71.846508 where: bonds (distance) C4'-P energy: -15.101 bonds (distance) P-C4' energy: -12.052 flat angles C4'-P-C4' energy: -15.027 flat angles P-C4'-P energy: -10.923 tors. eta vs tors. theta energy: -18.744 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: 3 ===================================== Write number: 501 Temperature: 1.050000 Total energy: -163.063681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.063681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.063681 (E_RNA) where: Base-Base interactions energy: -92.350 where: short stacking energy: -41.835 Base-Backbone interact. energy: -0.735 local terms energy: -69.978215 where: bonds (distance) C4'-P energy: -14.847 bonds (distance) P-C4' energy: -16.196 flat angles C4'-P-C4' energy: -15.655 flat angles P-C4'-P energy: -11.353 tors. eta vs tors. theta energy: -11.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 501 Temperature: 1.100000 Total energy: -120.492580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.492580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.492580 (E_RNA) where: Base-Base interactions energy: -67.142 where: short stacking energy: -47.313 Base-Backbone interact. energy: -0.102 local terms energy: -53.248736 where: bonds (distance) C4'-P energy: -4.943 bonds (distance) P-C4' energy: -16.349 flat angles C4'-P-C4' energy: -14.799 flat angles P-C4'-P energy: -6.060 tors. eta vs tors. theta energy: -11.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 501 Temperature: 1.150000 Total energy: -114.965207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.965207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.965207 (E_RNA) where: Base-Base interactions energy: -57.429 where: short stacking energy: -39.949 Base-Backbone interact. energy: -0.530 local terms energy: -57.006003 where: bonds (distance) C4'-P energy: -11.586 bonds (distance) P-C4' energy: -14.098 flat angles C4'-P-C4' energy: -13.387 flat angles P-C4'-P energy: -9.339 tors. eta vs tors. theta energy: -8.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 501 Temperature: 1.200000 Total energy: -85.971206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.971206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.971206 (E_RNA) where: Base-Base interactions energy: -44.027 where: short stacking energy: -30.735 Base-Backbone interact. energy: -0.219 local terms energy: -41.725183 where: bonds (distance) C4'-P energy: -15.151 bonds (distance) P-C4' energy: -7.340 flat angles C4'-P-C4' energy: -11.480 flat angles P-C4'-P energy: -6.412 tors. eta vs tors. theta energy: -1.342 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: 8, replica: 6 ===================================== Write number: 501 Temperature: 1.250000 Total energy: -78.478472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.478472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.478472 (E_RNA) where: Base-Base interactions energy: -29.943 where: short stacking energy: -29.943 Base-Backbone interact. energy: -0.872 local terms energy: -47.663141 where: bonds (distance) C4'-P energy: -12.231 bonds (distance) P-C4' energy: -15.015 flat angles C4'-P-C4' energy: -5.404 flat angles P-C4'-P energy: -10.295 tors. eta vs tors. theta energy: -4.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 501 Temperature: 1.300000 Total energy: -77.272692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.272692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.272692 (E_RNA) where: Base-Base interactions energy: -27.712 where: short stacking energy: -27.712 Base-Backbone interact. energy: -0.066 local terms energy: -49.494568 where: bonds (distance) C4'-P energy: -16.425 bonds (distance) P-C4' energy: -12.385 flat angles C4'-P-C4' energy: -16.100 flat angles P-C4'-P energy: -3.706 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: 10, replica: 4 ===================================== Write number: 501 Temperature: 1.350000 Total energy: -83.495857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.495857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.495857 (E_RNA) where: Base-Base interactions energy: -38.598 where: short stacking energy: -30.849 Base-Backbone interact. energy: -0.099 local terms energy: -44.798351 where: bonds (distance) C4'-P energy: -11.627 bonds (distance) P-C4' energy: -15.551 flat angles C4'-P-C4' energy: -6.647 flat angles P-C4'-P energy: -9.039 tors. eta vs tors. theta energy: -1.935 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) replica 2 ended at temp. level: 1, temp: 0.900000 for this replica: moves confirmed at first: 12944794 moves confirmed later: 14110336 all moves confirmed: 27055130 percent of confirmed moves: 3.381891 current total energy: -157.269986 recalc. total energy: -157.269986 replica 9 ended at temp. level: 2, temp: 0.950000 for this replica: moves confirmed at first: 22327065 moves confirmed later: 26793868 all moves confirmed: 49120933 percent of confirmed moves: 6.140117 current total energy: -133.830543 recalc. total energy: -133.830543 replica 10 ended at temp. level: 3, temp: 1.000000 for this replica: moves confirmed at first: 23076849 moves confirmed later: 27695765 all moves confirmed: 50772614 percent of confirmed moves: 6.346577 current total energy: -124.247291 recalc. total energy: -124.247291 replica 3 ended at temp. level: 4, temp: 1.050000 for this replica: moves confirmed at first: 22314107 moves confirmed later: 26792136 all moves confirmed: 49106243 percent of confirmed moves: 6.138280 current total energy: -114.306285 recalc. total energy: -114.306285 replica 8 ended at temp. level: 5, temp: 1.100000 for this replica: moves confirmed at first: 21420984 moves confirmed later: 25603778 all moves confirmed: 47024762 percent of confirmed moves: 5.878095 current total energy: -77.961569 recalc. total energy: -77.961569 replica 7 ended at temp. level: 6, temp: 1.150000 for this replica: moves confirmed at first: 23541446 moves confirmed later: 28474966 all moves confirmed: 52016412 percent of confirmed moves: 6.502052 current total energy: -52.538770 recalc. total energy: -52.538770 replica 1 ended at temp. level: 7, temp: 1.200000 for this replica: moves confirmed at first: 19669951 moves confirmed later: 23224736 all moves confirmed: 42894687 percent of confirmed moves: 5.361836 current total energy: -63.157711 recalc. total energy: -63.157711 replica 6 ended at temp. level: 8, temp: 1.250000 for this replica: moves confirmed at first: 21744962 moves confirmed later: 25997153 all moves confirmed: 47742115 percent of confirmed moves: 5.967764 current total energy: -42.986357 recalc. total energy: -42.986357 replica 5 ended at temp. level: 9, temp: 1.300000 for this replica: moves confirmed at first: 23311170 moves confirmed later: 28067679 all moves confirmed: 51378849 percent of confirmed moves: 6.422356 current total energy: -45.791515 recalc. total energy: -45.791515 replica 4 ended at temp. level: 10, temp: 1.350000 for this replica: moves confirmed at first: 23451763 moves confirmed later: 28261825 all moves confirmed: 51713588 percent of confirmed moves: 6.464199 current total energy: -30.001339 recalc. total energy: -30.001339 out arg RESULTS//1/KEDV-3496b595_01 Time of doing 8000000 iterations: 2455.633 seconds